LAMMPS Vashishta potential for the Si-O system developed by Broughton et al. (1997) v000

Jeremy Q. Broughton; Christopher A. Meli; Priya Vashishta; Rajiv K. Kalia

doi:10.25950/9522b8ae

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Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000

Interatomic potential for Oxygen (O), Silicon (Si).
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Title A single sentence description.	LAMMPS Vashishta potential for the Si-O system developed by Broughton et al. (1997) v000
Description	This is the abstract from the original paper describing this potential, from 1990. This potential is an updated version, appearing in the 1997 paper given in the citation. An interaction potential consisting of two-body and three-body covalent interactions is proposed for SiO2. The interaction potential is used in molecular-dynamics studies of structural and dynamical correlations of crystalline, molten, and vitreous states under various conditions of densities and temperatures. The two-body contribution to the interaction potential consists of steric repulsion due to atomic sizes, Coulomb interactions resulting from charge transfer, and charge-dipole interaction to include the effects of large electronic polarizability of anions. The three-body covalent contributions include O-Si-O and Si-O-Si interactions which are angle dependent and functions of Si-O distance. In lattice-structure calculations with the total potential function, α-cristobalite and α-quartz are found to have the lowest and almost degenerate energies, in agreement with experiments. The energies for β-cristobalite, β-quartz, and keatite are found to be higher than those for α-cristobalite and α-quartz. Molecular-dynamics calculations with this potential function correctly describe the short- and intermediate-range order in molten and vitreous states.
Species The supported atomic species.	O, Si
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	LAMMPS package 22-Sep-2017

Contributor	Ronald E. Miller
Maintainer	Ronald E. Miller
Developer	Jeremy Q. Broughton Christopher A. Meli Priya Vashishta Rajiv K. Kalia
Published on KIM	2019
How to Cite	This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Broughton JQ, Meli CA, Vashishta P, Kalia RK. Direct atomistic simulation of quartz crystal oscillators: Bulk properties and nanoscale devices. Physical Review B [Internet]. 1997Jul;56(2):611–8. Available from: https://doi.org/10.1103/physrevb.56.611 doi:10.1103/physrevb.56.611 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Broughton JQ, Meli CA, Vashishta P, Kalia RK. LAMMPS Vashishta potential for the Si-O system developed by Broughton et al. (1997) v000. OpenKIM; 2019. doi:10.25950/9522b8ae [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 105 Citations (54 used) Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . R. Guerra, S. Bonfanti, I. Procaccia, and S. Zapperi, “Universal density of low-frequency states in silica glass at finite temperatures.,” Physical review. E. 2021. link Times cited: 1 Abstract: The theoretical understanding of the low-frequency modes in … read more Abstract: The theoretical understanding of the low-frequency modes in amorphous solids at finite temperature is still incomplete. The study of the relevant modes is obscured by the dressing of interparticle forces by collision-induced momentum transfer that is unavoidable at finite temperatures. Recently, it was proposed that low-frequency modes of vibrations around the thermally averaged configurations deserve special attention. In simple model glasses with bare binary interactions, these included quasilocalized modes whose density of states appears to be universal, depending on the frequencies as D(ω)∼ω^{4}, in agreement with the similar law that is obtained with bare forces at zero temperature. In this paper, we report investigations of a model of silica glass at finite temperature; here the bare forces include binary and ternary interactions. Nevertheless, we can establish the validity of the universal law of the density of quasilocalized modes also in this richer and more realistic model glass. read less Y.-tao Zhao, G.-hua Xie, J. Zhao, C. Wang, and C. Tang, “Modifying mechanical properties of silicon dioxide using porous graphene: molecular dynamics simulations,” Materials Research Express. 2021. link Times cited: 2 Abstract: Graphene or other 2D materials are often used as agents to r… read more Abstract: Graphene or other 2D materials are often used as agents to reinforce engineering structures because they possess extremely high mechanical strength and structural flexibility. This is however not cost effective and the reported enhancement is often limited although the mechanical properties of graphene is often several orders higher than cements or concretes. Defective graphene is mechanically weaker than pristine graphene but stronger than engineering structures, moreover, it is cheaper because the synthesis condition is low. In this work we perform systematic molecular dynamics simulations to evaluate the effect of porous graphene (PG), a type of defective graphene, on reinforcing mechanical properties of silicon dioxide (SiO2) which is the key components of engineering structures. Our results show that PG is mechanically weaker than pristine graphene but stronger than SiO2, therefore, with certain amount of PG encapsulation into SiO2, the mechanical properties can be improved under tensile, shear and compressive loadings, although not as significant as the effective of pristine graphene. The modification mechanism is found to depend both on the intrinsic mechanical properties of GP and the interface induced surface stress redistribution in SiO2. The effects of defect concentration, volume fraction, loading methods and interface roughness are found to be influential on the reinforcing effect. Our findings are expected to offer new strategies for rational design of low-cost but high-strength engineering composite structures. read less S. Zhang et al., “Absence of single critical dose for the amorphization of quartz under ion irradiation,” Journal of Physics: Condensed Matter. 2018. link Times cited: 6 Abstract: In this work, we first simulated the amorphization of crysta… read more Abstract: In this work, we first simulated the amorphization of crystalline quartz under 50 keV 23Na ion irradiation with classical molecular dynamics (MD). We then used binary collision approximation algorithms to simulate the Rutherford backscattering spectrometry in channeling conditions (RBS-C) from these irradiated MD cells, and compared the RBS-C spectra with experiments. The simulated RBS-C results show an agreement with experiments in the evolution of amorphization as a function of dose, showing what appears to be (by this measure) full amorphization at about 2.2 eV⋅atom−1. We also applied other analysis methods, such as angular structure factor, Wigner–Seitz, coordination analysis and topological analysis, to analyze the structural evolution of the irradiated MD cells. The results show that the atomic-level structure of the sample keeps evolving after the RBS signal has saturated, until the dose of about 5 eV⋅atom−1. The continued evolution of the SiO2 structure makes the definition of what is, on the atomic level, an amorphized quartz ambiguous. read less P. Olsson, H. S. Park, and P. Lidström, “The Influence of shearing and rotary inertia on the resonant properties of gold nanowires,” Journal of Applied Physics. 2010. link Times cited: 25 Abstract: In a previous publication [ P. A. T. Olsson, J. Appl. Phys. … read more Abstract: In a previous publication [ P. A. T. Olsson, J. Appl. Phys. 108, 034318 (2010) ], molecular dynamics (MD) simulations have been performed to study the resonant properties of gold nanowires. It has been documented in the aforementioned publication that the eigenfrequencies of the fundamental mode follows the continuum mechanically predicted behavior when Bernoulli–Euler beam theory is used, whereas the higher order modes tend to be low in comparison to Bernoulli–Euler beam theory predictions. In this work, we have studied the resonant properties of unstressed and prestressed nanowires to explain why the eigenfrequencies of the fundamental mode follows the behavior predicted by Bernoulli–Euler beam theory while those of higher order modes are low in comparison. This is done by employing Timoshenko beam theory and studying the nanowire deformations for different modes. We find good agreement between the MD results and Timoshenko predictions due to the increasing importance of shearing and rotary inertia for higher order resonant modes. Furthermore, we argue that this type of behavior is merely a geometric effect stemming from low aspect ratio for the considered structures as a converging type of behavior is found when the aspect ratios fall between 15 and 20. Finally, we have found that classical Timoshenko beam theory that neglects nanoscale surface effects is able to, simply through utilization of the size dependent Young’s modulus, capture the dynamic properties of the gold nanowires as calculated through MD. (Less) read less J. Jiao, H. Yang, T. Li, X. Li, and Y. Wang, “Fabrication and characterization of NEMS,” Optoelectronics Letters. 2007. link Times cited: 4 J. Zhou et al., “The effect of binding energy on optimizing the interfacial thermal transport in metal-MoS2-dielectric nanostructures,” Materials Today Physics. 2023. link Times cited: 0 G. Pijaudier-Cabot, D. Toussaint, G. Hantal, and R. Vermorel, “Surface and size effects on the mechanical response of plates with a view to porous materials,” European Journal of Mechanics - A/Solids. 2022. link Times cited: 0 M. Guren, H. A. Sveinsson, A. Malthe‐Sørenssen, and F. Renard, “Nanoscale Damage Production by Dynamic Tensile Rupture in α‐Quartz,” Geophysical Research Letters. 2022. link Times cited: 2 Abstract: The creation of new fractures during an earthquake produces … read more Abstract: The creation of new fractures during an earthquake produces rock damage and contributes to the dissipation of strain energy. During dynamic rupture propagation, tensile microfractures can form in the earthquake process zone and in the domains around a fault that host large transient tensile stress. These microfractures can produce rock fragments with a wide range of sizes. Using molecular dynamics simulations, we model tensile rupture propagation in α‐quartz under conditions of stress that occur during earthquake propagation. Our results show that for rupture speeds below 15% of the Rayleigh wave speed, fractures propagate linearly. At higher speeds, fracture propagation undergoes path instabilities with crack oscillations and microbranching leading to the formation of nanoscale roughness and fragments. This nanoscale damage can form in and around the earthquake process zone before any significant slip has occurred on the fault. The produced nanoparticles may control further energy dissipation during frictional slip. read less H. Zhang, M. Shukla, S. Larson, A. Rajendran, and S. Jiang, “Molecular dynamics study of anisotropic shock responses in oriented α-quartz single crystal,” Journal of Materials Science. 2022. link Times cited: 1 C. Bîrleanu, M. Pustan, F. Șerdean, and V. Merie, “AFM Nanotribomechanical Characterization of Thin Films for MEMS Applications,” Micromachines. 2021. link Times cited: 4 Abstract: Nanotribological studies of thin films are needed to develop… read more Abstract: Nanotribological studies of thin films are needed to develop a fundamental understanding of the phenomena that occur to the interface surfaces that come in contact at the micro and nanoscale and to study the interfacial phenomena that occur in microelectromechanical systems (MEMS/NEMS) and other applications. Atomic force microscopy (AFM) has been shown to be an instrument capable of investigating the nanomechanical behavior of many surfaces, including thin films. The measurements of tribo-mechanical behavior for MEMS materials are essential when it comes to designing and evaluating MEMS devices. A great deal of research has been conducted to evaluate the efficiency and reliability of different measurements methods for mechanical properties of MEMS material; nevertheless, the technologies regarding manufacturing and testing MEMS materials are not fully developed. The objectivesof this study are to focus on the review of the mechanical and tribological advantages of thin film and to highlight the experimental results of some thin films to obtain quantitative analyses, the elastic/plastic response and the nanotribological behavior. The slight fluctuation of the results for common thin-film materials is most likely due to the lack of international standardization for MEMS materials and for the methods used to measure their properties. read less M. Eghbalian, R. Ansari, and S. Rouhi, “Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes,” Journal of Molecular Modeling. 2021. link Times cited: 8 T. Reichenbach, G. Moras, L. Pastewka, and M. Moseler, “Solid-Phase Silicon Homoepitaxy via Shear-Induced Amorphization and Recrystallization.,” Physical review letters. 2021. link Times cited: 2 Abstract: We study mechanically induced phase transitions at tribologi… read more Abstract: We study mechanically induced phase transitions at tribological interfaces between silicon crystals using reactive molecular dynamics. The simulations reveal that the interplay between shear-driven amorphization and recrystallization results in an amorphous shear interface with constant thickness. Different shear elastic responses of the two anisotropic crystals can lead to the migration of the amorphous interface normal to the sliding plane, causing the crystal with lowest elastic energy density to grow at the expense of the other one. This triboepitaxial growth can be achieved by crystal misorientation or exploiting elastic finite-size effects, enabling the direct deposition of homoepitaxial silicon nanofilms by a crystalline tip rubbing against a substrate. read less H. Li, Y. Y. Shen, H. Du, and C. Xu, “Surface and interior contributions on the Young’s modulus of nanomaterials,” Materials Chemistry and Physics. 2020. link Times cited: 0 J. Wang and J. Sun, “Two types of scale effects on the nonlinear forced vibration of axially moving nanobeams,” International Journal of Modern Physics B. 2020. link Times cited: 2 Abstract: Various non-classical continuum mechanics models appearing i… read more Abstract: Various non-classical continuum mechanics models appearing in previous studies cannot perfectly explain the mechanical properties of micro- and nanomaterials. Establishing a reasonable continuum me... read less H. Li, H. Du, Y. Y. Shen, and H. X. Zhang, “The stiffening or softening of nanomaterials determined by a quantitative model,” Materials Research Express. 2019. link Times cited: 0 Abstract: A quantitative model for the size-dependent Young’s modulus … read more Abstract: A quantitative model for the size-dependent Young’s modulus Y(D) of nanomaterials is established in this work by considering the modulus of single bond and bond number in nanomaterials. Due to bond relaxation, the single bond strength and it’s elastic modulus are enhanced as size drops, while bond number is decreased. This makes the Young’s moduli of nanomaterials possess different change with size. If compared with bulk Young’s modulus Y0, both the stiffer with Y(D) > Y0 and the softer with Y(D) < Y0 for different nanomaterials are predicted. The corresponding experimental or simulation results show their good consistence with the model predictions, which greatly confirms the reasonability of the established model. read less J. Zhang, “Phase-dependent mechanical properties of two-dimensional silica films: A molecular dynamics study,” Computational Materials Science. 2018. link Times cited: 9 Z.-L. Liu, R. Li, X.-L. Zhang, N. Qu, and L. Cai, “Direct anharmonic correction method by molecular dynamics,” Comput. Phys. Commun. 2017. link Times cited: 3 H. Hu, W. Zhang, Y. Xing, and X. Li, “Molecular Dynamics Study on the Effect of Single Grain Boundary on the Mechanical Behavior of α-Quartz,” International Journal of Rock Mechanics and Mining Sciences. 2017. link Times cited: 3 X.-jian Xu, Y.-C. Wang, B. Wang, and K. Zhang, “A modified size-dependent core-shell model and its application in the wave propagation of square cellular networks,” Physica E-low-dimensional Systems & Nanostructures. 2016. link Times cited: 5 M. Mahmoud, “Validity and Accuracy of Resonance Shift Prediction Formulas for Microcantilevers: A Review and Comparative Study,” Critical Reviews in Solid State and Materials Sciences. 2016. link Times cited: 37 Abstract: ABSTRACT This article provides a review of methods of predic… read more Abstract: ABSTRACT This article provides a review of methods of predicting mass-induced resonance shifts in microcantilevers. It combines a review of factors that influence resonance frequency shifts, such as material properties, size effects, and support compliance with a comparative study of accuracy of predicting resonance shifts due to mass adsorption. The applicability and accuracy of widely used formulas to correlate mass addition with resonance shift are assessed through comprehensive comparison with experimental measurements and numerical methods. The methods include both distributed parameter and lumped parameter formulations. The applications include distributed added masses, tip masses, and added mass at arbitrary locations along a cantilever span. read less F. Agullo-lopez, A. Climent-Font, Á. Muñoz-Martín, J. Olivares, and A. Zucchiatti, “Ion beam modification of dielectric materials in the electronic excitation regime: Cumulative and exciton models,” Progress in Materials Science. 2016. link Times cited: 48 Y. Sun et al., “Atomic-scale imaging correlation on the deformation and sensing mechanisms of SnO2 nanowires,” Applied Physics Letters. 2014. link Times cited: 14 Abstract: We demonstrate direct evidence that the strain variation ind… read more Abstract: We demonstrate direct evidence that the strain variation induced by local lattice distortion exists in the surface layers of SnO2 nanowires by coupled scanning transmission electron microscopy and digital image correlation techniques. First-principles calculations suggest that surface reduction and subsurface oxygen vacancies account for such vigorous wavelike strain. Our study revealed that the localized change of surface atomistic configuration was responsible for the observed reduction of elastic modulus and hardness of SnO2 nanowires, as well as the superior sensing properties of SnO2 nanowire network. read less K. Momeni, “Enhanced mechanical properties of ZnO nanowire-reinforced nanocomposites: a size-scale effect,” Acta Mechanica. 2014. link Times cited: 0 G. Pennelli, M. Totaro, and A. Nannini, “Correlation between surface stress and apparent Young’s modulus of top-down silicon nanowires.,” ACS nano. 2012. link Times cited: 19 Abstract: In this work, we report experimental evidence of surface str… read more Abstract: In this work, we report experimental evidence of surface stress effects on the mechanical properties of silicon nanostructures. As-fabricated, top-down silicon nanowires (SiNWs) are bent up without any applied force. This self-buckling is related to the surface relaxation that reaches an equilibrium with bulk deformation due to the material elasticity. We measure the SiNW self-deformation by atomic force microscopy (AFM), and we apply a simple physical model in order to give an estimation of the surface stress. If the equilibrium is altered by a nanoforce, applied by an AFM tip, nanowires find a new equilibrium condition bending down (mechanical bistability). In this work, for the first time, we report a clear and quantitative relationship between the SiNWs' apparent Young's modulus, measured by force-deflection spectroscopy, and the estimated value of surface stress, obtained by self-buckling measurements taking into account the Young's modulus of bulk silicon. This is an experimental confirmation that the surface stress is fundamental in determining mechanical properties of SiNWs, and that the elastic behavior of nanostructures strongly depends on their surfaces. read less W. Wang, L. Niu, Y. Zhang, and E. Lin, “Tensile mechanical behaviors of cubic silicon carbide thin films,” Computational Materials Science. 2012. link Times cited: 19 Y. Yang, G. Wang, and X. Li, “Water molecule-induced stiffening in ZnO nanobelts.,” Nano letters. 2011. link Times cited: 41 Abstract: We report the observation of remarkable water molecule-induc… read more Abstract: We report the observation of remarkable water molecule-induced stiffening in ZnO nanobelts using atomic force microscopy three-point bending test. It was found that the elastic modulus of ZnO nanobelts could increase significantly from 40 GPa under ambient condition up to 88 GPa at the relative humidity level of 80%. The physical mechanism for this phenomenon was explained in terms of increasing surface stress induced by water molecule adsorption on ZnO nanobelt surface. Our first-principles density functional theory calculations revealed that the water molecules adsorbed on the ZnO surface would attract surface Zn atoms to move outward and hence increase the value of surface stress of ZnO surface. read less D. Huang and P. Qiao, “Mechanical Behavior and Size Sensitivity of Nanocrystalline Nickel Wires Using Molecular Dynamics Simulation,” Journal of Aerospace Engineering. 2011. link Times cited: 15 Abstract: The mechanisms of deformation and failure in face-centered c… read more Abstract: The mechanisms of deformation and failure in face-centered cubic (FCC) nickel nanowires subjected to uniaxial tensile loading are investigated using molecular dynamics (MD) simulation, and the size effect on mechanical properties of FCC metal nanowires is studied. Simulation reveals that the surface free energy has great influence on the deformation and failure mechanism of metal nanowires. As a result of free surfaces and their reconstruction, the surface atoms depart from the perfect crystal lattice positions, leading to the appearance of nanocavities on the surfaces that are exposed to external load. The deformation process of nanowires undergoes expansion and connection of nanocavities from surface into inner lattices. Slip occurs during the deformation process, which is consistent with experimental phenomena. Elastic stiffness, yield, and fracture strength of nickel nanowires with various cross-sectional sizes are obtained, and the size effect on these mechanical properties is further analyzed. Based... read less A. Lam and T. Ng, “Electronic confinement in self-assembled quantum dots (SAQD) modeled with a new interfacial capping layer,” Computational Materials Science. 2010. link Times cited: 8 M. He, Y. Shi, W. Zhou, J. Chen, Y. J. Yan, and J. Zhu, “Diameter dependence of modulus in zinc oxide nanowires and the effect of loading mode: In situ experiments and universal core-shell approach,” Applied Physics Letters. 2009. link Times cited: 45 Abstract: Uniaxial tensile measurements have been performed on [0001]-… read more Abstract: Uniaxial tensile measurements have been performed on [0001]-oriented zinc oxide nanowires (NWs) with diameters ranging from 18 to 204 nm using a homemade in situ mechanical testing system. Diameter dependence of tensile modulus (TM) is further compared with that of bending modulus (BM, shown earlier). With diameters of NWs decreasing in an intermediate range (about 30–120 nm), TM increases slower than BM, while it gets close to the latter with diameters decreasing below 30 nm; for rather large diameters, they both tend to the bulk modulus. A core-shell model is developed based on diameter-dependent and radial-distributed elastic stiffening in NWs and well explains our experimental results. read less J. Wang, Q. A. Huang, and H. Yu, “Young’s modulus of silicon nanoplates at finite temperature,” Applied Surface Science. 2008. link Times cited: 22 A. Kiselev and G. Iafrate, “Phonon dynamics and phonon assisted losses in Euler-Bernoulli nanobeams,” Physical Review B. 2008. link Times cited: 33 Abstract: Nonequilibrium phonon processes and related degradation effe… read more Abstract: Nonequilibrium phonon processes and related degradation effects are treated for a Euler-Bernoulli flexural beam undergoing scaling from a micro to nanospatial regime. For the scaling lengths under consideration, the lowest resonator mode is in the frequency range of 1\char21{}10 GHz. In this range, it is found that the beam thermal environment routinely exceeds the limits of validity for the local temperature approximation; this is due to sharp inhomogeneities in strain pattern across the thin beam cross sections induced by flexural motion as opposed to the often assumed temporal dynamics of high frequency operation. In a Euler-Bernoulli-Boltzmann framework, an analysis of the internal phonon flow in the flexural beam is conducted, and dissipative losses are evaluated. The complexity of the microscopic phonon dynamics is delineated and strategically graphed in terms of the parameters characterizing the flexural beam and the phonon system therein. In limiting cases, two major intrinsic dissipative mechanisms are operative, one due to the diffusive spatial redistribution of phonons resulting in heat transfer and thermoelastic loss, and the other due to thermalization of the local phonon population distorted by strain resulting in the manifestation of the Akhiezer effect. In the frequency domain of interest, these two loss mechanisms lose their distinctive character with decreased spatial scaling and transition to a unified dissipative process governed by the ballistic phonon transfer across the beam. read less W. Jing, H. Qing-an, and Y. Hong, “Effect of (2 × 1) Surface Reconstruction on Elasticity of a Silicon Nano-Plate,” Chinese Physics Letters. 2008. link Times cited: 6 Abstract: A semi-continuum approach is developed to describe the effec… read more Abstract: A semi-continuum approach is developed to describe the effect of (2 × 1) surface reconstruction on the elastic modulus of the silicon nano-plate. Young's moduli of a (001) silicon nano-plate along the high-symmetry [100] direction are obtained with and without considering (2 × 1) surface reconstruction. The approach predicts that the nano-plate with unreconstructed (001) surface is elastically softer than the bulk while it exhibits the opposite behaviour with (2 × 1) reconstructed surface. On the (001) surface, the (2 × 1) reconstructed surface dominates the plate as the thickness of the plate scaling decreases to several tens of nanometre. Whether the nano-plate is softer or stiffer depends on bond loss, bond saturation and direction of bond alignment, which have major impacts on the mechanics of the nano-plate. read less G. Cao and X. Chen, “Size dependence and orientation dependence of elastic properties of ZnO nanofilms,” International Journal of Solids and Structures. 2008. link Times cited: 35 L. Ma, J. Wang, J. Zhao, and G. Wang, “Anisotropy in stability and Young’s modulus of hydrogenated silicon nanowires,” Chemical Physics Letters. 2008. link Times cited: 21 J. Wang, Q. A. Huang, and H. Yu, “Effect of native oxides on the elasticity of a silicon nano-scale beam,” Solid State Communications. 2008. link Times cited: 18 R. E. Rudd and B. L. Lawrence, “Mechanics of silicon nanowires: size-dependent elasticity from first principles,” Molecular Simulation. 2008. link Times cited: 38 Abstract: We discuss size-dependent elastic properties in the context … read more Abstract: We discuss size-dependent elastic properties in the context of our recent work on the mechanics of silicon nanowires. The results are based on first-principles density functional theory calculations. We focus especially on the size dependence of the Young's modulus, but also comment on the size dependence of the residual stress and the equilibrium length of the hydrogen-passivated Si nanowires. We compare these results to prior results from classical molecular dynamics based on empirical potentials. read less P. Olsson, S. Melin, and C. Persson, “Atomistic simulations of tensile and bending properties of single-crystal bcc iron nanobeams,” Physical Review B. 2007. link Times cited: 47 Abstract: In this paper, we report the results of a systematic study o… read more Abstract: In this paper, we report the results of a systematic study of the elastic properties of nanosized single-crystal wires and beams of bcc iron. Both tensile and bending stiffnesses have been determined employing molecular statics simulations for specimens of different sizes and three different crystallographic orientations. We also analyze the influence of circular cross sections and rounded edges compared to square cross sections with sharp edges for one of the crystallographic orientations. The simulations show that there is a size dependence in Young's modulus and that different crystallographic orientations display different elastic behaviors. There are bands of deviating Young's modulus over the cross sections in the direction 45 degrees from the surfaces emanating from the edges, giving the cross section a heterogeneous character. Rounding the edges, or making the cross section circular, has little influence on the average Young's modulus, but it does influence the distribution over the cross section and, consequently, the aforementioned bands. (Less) read less I. Chang, S.-H. Chang, and J. C. Huang, “The theoretical model of fcc ultrathin film,” International Journal of Solids and Structures. 2007. link Times cited: 10 J. S. Kim, S. Park, J. H. Park, and J. S. Lee, “Molecular Dynamics Simulation of Elastic Properties of Silicon Nanocantilevers,” Nanoscale and Microscale Thermophysical Engineering. 2006. link Times cited: 13 Abstract: The molecular dynamics simulation of nanoscale cantilevers m… read more Abstract: The molecular dynamics simulation of nanoscale cantilevers made of pure crystalline silicon with different lattice conditions is presented. Young's moduli for various sized specimen is obtained by simulating clamped-free cantilever beam vibrations and static tensile responses. Young's modulus decreases monotonically as the thickness of the specimen decreases. Although significant discrepancies exist between the simulated and experimentally determined Young's modulus, incorporating a minute amount of voids in the specimen during simulation offers a partial account of this discrepancy. The dependence of the Young's modulus on dimensional scaling is then applied to estimate thermal fluctuations of the cantilever under various temperatures, sizes, and lattice conditions and shows excellent agreement with the theoretical estimate based on the equipartition theorem. Finally, the applicability of the nanocantilevers as molecular mass sensors is demonstrated by simulating the change in the first flexural mode frequency as the number of silicon molecules placed at the tip of the cantilever is varied. The results show good agreement with the theoretical predictions of the Euler-Bernoulli beam vibration model. read less Z. F. Khisaeva and M. Ostoja-Starzewski, “Thermoelastic Damping in Nanomechanical Resonators with Finite Wave Speeds,” Journal of Thermal Stresses. 2006. link Times cited: 83 Abstract: ABSTRACT The operation of micro-/nanobeams vibrating at very… read more Abstract: ABSTRACT The operation of micro-/nanobeams vibrating at very high frequencies, such as encountered in micro-/nanoelectromechanical systems (MEMS/NEMS), hinges on the minimization of intrinsic material losses. We study the associated thermoelastic damping in such beams from the standpoint of a generalized theory of thermoelasticity with one relaxation time. Some of our results relate to: (i) the cooling (instead of heating) in the compressed surface of the beam; (ii) the existence of not one damping peak appearing in the classical theory, but many peaks, with a decreasing amplitude as the frequency tends to infinity; (iii) the relevance of thermoelasticity with finite wave speeds for frequencies on the order of 1012 Hz. read less C. Chen, Y. Shi, Y. Zhang, J. Zhu, and Y. Yan, “Size dependence of Young’s modulus in ZnO nanowires.,” Physical review letters. 2006. link Times cited: 970 Abstract: We report a size dependence of Young's modulus in [0001… read more Abstract: We report a size dependence of Young's modulus in [0001] oriented ZnO nanowires (NWs) with diameters ranging from 17 to 550 nm for the first time. The measured modulus for NWs with diameters smaller than about 120 nm is increasing dramatically with the decreasing diameters, and is significantly higher than that of the larger ones whose modulus tends to that of bulk ZnO. A core-shell composite NW model in terms of the surface stiffening effect correlated with significant bond length contractions occurred near the {1010} free surfaces (which extend several layers deep into the bulk and fade off slowly) is proposed to explore the origin of the size dependence, and present experimental result is well explained. Furthermore, it is possible to estimate the size-related elastic properties of GaN nanotubes and relative nanostructures by using this model. read less S. Park, J. S. Kim, J. Park, J.-S. Lee, Y. Choi, and O. Kwon, “Molecular dynamics study on size-dependent elastic properties of silicon nanocantilevers,” Thin Solid Films. 2005. link Times cited: 86 S. G. Nilsson, X. Borrisé, and L. Montelius, “Size effect on Young’s modulus of thin chromium cantilevers,” Applied Physics Letters. 2004. link Times cited: 133 Abstract: Thin chromium cantilevers with sub-100nm thickness have been… read more Abstract: Thin chromium cantilevers with sub-100nm thickness have been characterized by an atomic force microscope operating in contact mode. A continuous determination of the local mechanical properties at all lengths was accomplished by applying force along the length of the cantilevers. The result show a decrease of the Young’s modulus as the cantilevers get thinner. read less H. Zhang and C. Sun, “Nanoplate Model for Platelike Nanomaterials,” AIAA Journal. 2004. link Times cited: 39 Abstract: A plate model is developed for nanostructured materials poss… read more Abstract: A plate model is developed for nanostructured materials possessing platelike geometry, such as ultrathin films. The dispersion relations of a three-layered nanomaterial are analyzed with both the nanoplate model and the lattice model to show the effectiveness of this nanoplate model. Cylindrical bending of a three-atom-layered nanoplate is analyzed with the nanoplate model, the lattice model, and the continuum Mindlin plate theory. It is found that the nanoplate model predicts the deflection in good agreement with the lattice model. The continuum Mindlin plate theory tends to underpredict the deflection. This result indicates that, if the continuum plate theory is used to extract the Young's modulus of a nanomaterial, the value could be significantly underestimated. read less J. Diao, K. Gall, and M. Dunn, “Atomistic simulation of the structure and elastic properties of gold nanowires,” Journal of The Mechanics and Physics of Solids. 2004. link Times cited: 318 R. Rudd and J. Broughton, “Coupling of length scales and atomistic simulation of MEMS resonators,” Design, Test, Integration, and Packaging of MEMS/MOEMS. 1998. link Times cited: 2 Abstract: We present simulations of the dynamic and temperature depend… read more Abstract: We present simulations of the dynamic and temperature dependent behavior of Micro-Electro-Mechanical Systems (MEMS) by utilizing recently developed parallel codes which enable a coupling of length scales. The novel techniques used in this simulation accurately model the behavior of the mechanical components of MEMS down to the atomic scale. We study the vibrational behavior of one class of MEMS devices: micron-scale resonators made of silicon and quartz. The algorithmic and computational avenue applied here represents a significant departure from the usual finite element approach based on continuum elastic theory. The approach is to use an atomistic simulation in regions of significantly anharmonic forces and large surface area to volume ratios or where internal friction due to defects using finite elements for efficiency. Thus, in central regions of the device, the motion of millions of individual atoms is simulated, while the relatively large peripheral regions are modeled with finite elements. The two techniques run concurrently and mesh seamlessly, passing information back and forth. We present novel simulations of the vibrational behavior of micro-scale silicon and quartz oscillators. Our result are contrasted with the predictions of continuum elastic theory as a function of size, and the failure of the continuum techniques is clear in the limit of small sizes. We also extract the Q value for the resonators and study the corresponding dissipative processes. read less S. Bhattacharjee, D. Lavanyakumar, V. Naik, S. Mondal, S. Bhattacharyya, and P. Karmakar, “Nanomechanical properties of ion induced Si ripple patterns,” Thin Solid Films. 2018. link Times cited: 8 A. Pandey and J. Singh, “A Variational Principle Approach for Vibration of Non-Uniform Nanocantilever Using Nonlocal Elasticity Theory☆,” Procedia Materials Science. 2015. link Times cited: 6 H. S. Park and P. Klein, “Multiscale Modeling of Surface Effects on the Mechanical Behavior and Properties of Nanowires.” 2010. link Times cited: 0 M. Muraoka and H. Tohmyoh, “Evaluation of Mechanical Properties.” 2010. link Times cited: 22 M. Luo, “Surface-induced size-dependent Young’s modulus in nanomaterials.” 2008. link Times cited: 0 Abstract: Nanowires and ultra-thin films have wide applications in the… read more Abstract: Nanowires and ultra-thin films have wide applications in the quickly developed nanotechnology and nanoscience. However, their Young’s modulus varies with the size, which is seemingly contradictory to the conventional continuum elasticity. Investigating and understanding the underlying mechanism of the size-dependent elastic properties in nanomaterials is of both academic and practical significance. In this work, both theoretical modeling and virtual experiments have been made on this issue. A nanoelement, from the traction free bulk lattice, undergoes an initial relaxation, during which its morphology changes and energy reduces, which is an emphasis in this developed methodology and is a distinction from almost other existing models. With different definitions of surfaces and edges, two models for a nanomaterial – a nanowire or an ultra-thin film – are derived based on the same thermodynamics framework. Comparing with most of others’ treatment, Model I has an advantage to mathematically treat a surface phase to be two-dimensional and an edge phase to be one-dimensional. Under external loadings, the initial relaxed state is taken as the reference. Experimentally, relaxation and tension/compression tests in different loading directions have been conducted on SiC, Si and Cu crystalline nanowires with different cross-sectional sizes and ultra-thin films with different thicknesses by Molecular Dynamics (MD) simulations. This systematic study successfully illustrates the intrinsic mechanism of the size-dependent Young’s modulus in nanomaterials and the proposed methodology facilitate characterizing mechanical properties of nanomaterials to some extent when continuum concepts, such as, surface energy and surface elastic constants, are used. read less S.-H. Chang and I. Chang, “Size-Dependent Elastic Moduli of FCC Crystal Nanofilms,” MRS Proceedings. 2006. link Times cited: 0 D. Huang and J. Zhuo, “Molecular Dynamics Simulation of Length Size Effect on Mechanical Properties of Nano-Metal.” 2006. link Times cited: 0 P. Vashishta, R. Kalia, A. Nakano, W. Li, and I. Ebbsjö, “Molecular Dynamics Methods and Large-Scale Simulations of Amorphous Materials.” 1997. link Times cited: 35 G. Cao and X. Chen, “Reprint of ‘Size dependence and orientation dependence of elastic properties of ZnO nanofilms’ [In. J. Solids Struct. 45 (2008) 1730–1753]☆,” International Journal of Solids and Structures. 2008. link Times cited: 6 R. Rudd, “Coupling of length scales in MEMS modeling: the atomic limit of finite elements,” Design, Test, Integration, and Packaging of MEMS/MOEMS. 2000. link Times cited: 3 Abstract: We discuss concurrent multiscale simulations of the dynamic … read more Abstract: We discuss concurrent multiscale simulations of the dynamic and temperature-dependent behavior of sub-micron MEMS, especially micro-resonators. The coupling of length scales methodology we have developed employs an atomistic description of small but key regions of the device, consisting of millions of atoms, coupled concurrently to a finite element model of the periphery. This novel technique accurately models the behavior of the mechanical components of MEMS down to the atomic scales. This paper addresses general issues involved in this kind of multiscale simulation, with a particular emphasis on how finite elements can be extended to ensure a reliable model as the mesh spacing is refined to the atomic scale. We discuss how the coupling of length scales technique has been sued to identify atomistic effects in sub-micron resonators. read less X. Li, “Integrated Nanotechnology Based on MEMS.” 2012. link Times cited: 0 L. C. Erhard, J. Rohrer, K. Albe, and V. L. Deringer, “A machine-learned interatomic potential for silica and its relation to empirical models,” npj Computational Materials. 2022. link Times cited: 32 F. Font-Clos et al., “Predicting the failure of two-dimensional silica glasses,” Nature Communications. 2022. link Times cited: 14 K. Sun, J. Chen, B.-jie Wu, L. Wang, and L. Fang, “Size-Dependent Mechanical Properties of Amorphous SiO2 Nanowires: A Molecular Dynamics Study,” Materials. 2020. link Times cited: 1 Abstract: Uniaxial tension tests were performed for amorphous SiO2 nan… read more Abstract: Uniaxial tension tests were performed for amorphous SiO2 nanowires using molecular dynamics simulation to probe the size effect on the mechanical properties and plastic deformation by varying the length of nanowires. The simulation results showed that the Young’s modulus of SiO2 nanowires increased with the decrease of nanowires length due to its higher surface stress. The corresponding deformation of SiO2 nanowires during tension exhibited two periods: atomic arrangement at small strain and plastic deformation at large strain. During the atomic arrangement period, the percentage variations of atom number of 2-coordinated silicon and 3-coordinated silicon (PCN2 and PCN3) decreased, while the percentage variations of atom number of 4-coordinated silicon, 5-coordinated silicon (PCN4 and PCN5) and the Si–O bond number (PCB) rose slightly with increasing strain, as the strain was less than 22%. The situation reversed at the plastic deformation period, owing to the numerous breakage of Si–O bonds as the strain grew beyond 22%. The size effect of nanowires radius was considered, finding that the Young’s modulus and fracture stress were higher for the larger nanowire because of fewer dangling bonds and coordinate defeats in the surface area. The elastic deformation occurred at a small strain for the larger nanowire, followed by the massive plastic deformation during tension. A brittle mechanism covers the fracture characteristics, irrespective of the nanowire size. read less S. Y. Joshi and S. A. Deshmukh, “A review of advancements in coarse-grained molecular dynamics simulations,” Molecular Simulation. 2020. link Times cited: 89 Abstract: ABSTRACT Over the last few years, coarse-grained molecular d… read more Abstract: ABSTRACT Over the last few years, coarse-grained molecular dynamics has emerged as a way to model large and complex systems in an efficient and inexpensive manner due to its lowered resolution, faster dynamics, and larger time steps. However, developing coarse-grained models and subsequently, the accurate interaction potentials (force-field parameters) is a challenging task. Traditional parameterisation techniques, although tedious, have been used extensively to develop CG models for a variety of solvent, soft-matter and biological systems. With the advent of sophisticated optimisation methods, machine learning, and hybrid approaches for force-field parameterisation, models with a higher degree of transferability and accuracy can be developed in a shorter period of time. We review here, some of these traditional and advanced parameterisation techniques while also shedding light on several transferable CG models developed in our group over the years using such an advanced method developed by us. These models, including solvents, polymers and biomolecules have helped us study important solute-solvent interactions and complex polymer architectures, thus paving a way to make experimentally verifiable observations. read less J. Zhang, “Phase transformation in two-dimensional crystalline silica under compressive loading.,” Physical chemistry chemical physics : PCCP. 2017. link Times cited: 3 Abstract: Using molecular dynamics simulations, we report a novel phas… read more Abstract: Using molecular dynamics simulations, we report a novel phase transformation from the hexagonal structure to the distorted structure in two-dimensional (2D) crystalline bilayer silica under uniaxial compression. In particular, the transformed distorted structures are found to be topographically different when the 2D silica is compressed in the zigzag and armchair directions, respectively. The compression-induced phase transformation has important implications for the physical responses of 2D silica. It is shown that the Young's modulus, Poisson's ratio and thermal conductivity of 2D silica are all greatly reduced after it transitions from the parent hexagonal phase to the transformed distorted phase. Moreover, we also find that the aforementioned material properties of 2D silica become strongly anisotropic after the phase transformation, in contrast to the isotropic material properties observed in the parent hexagonal phase of 2D silica. read less S. Aoyagi et al., “Atomic motion of resonantly vibrating quartz crystal visualized by time-resolved X-ray diffraction,” Applied Physics Letters. 2015. link Times cited: 5 Abstract: Transient atomic displacements during a resonant thickness-s… read more Abstract: Transient atomic displacements during a resonant thickness-shear vibration of AT-cut α-quartz are revealed by time-resolved X-ray diffraction under an alternating electric field. The lattice strain resonantly amplified by the alternating electric field is ∼104 times larger than that induced by a static electric field. The resonantly amplified lattice strain is achieved by fast displacements of oxygen anions and collateral resilient deformation of Si−O−Si angles bridging rigid SiO4 tetrahedra, which efficiently transduce electric energy into elastic energy. read less A. Abazari, S. M. Safavi, G. Rezazadeh, and L. Villanueva, “Modelling the Size Effects on the Mechanical Properties of Micro/Nano Structures,” Sensors (Basel, Switzerland). 2015. link Times cited: 70 Abstract: Experiments on micro- and nano-mechanical systems (M/NEMS) h… read more Abstract: Experiments on micro- and nano-mechanical systems (M/NEMS) have shown that their behavior under bending loads departs in many cases from the classical predictions using Euler-Bernoulli theory and Hooke’s law. This anomalous response has usually been seen as a dependence of the material properties on the size of the structure, in particular thickness. A theoretical model that allows for quantitative understanding and prediction of this size effect is important for the design of M/NEMS. In this paper, we summarize and analyze the five theories that can be found in the literature: Grain Boundary Theory (GBT), Surface Stress Theory (SST), Residual Stress Theory (RST), Couple Stress Theory (CST) and Surface Elasticity Theory (SET). By comparing these theories with experimental data we propose a simplified model combination of CST and SET that properly fits all considered cases, therefore delivering a simple (two parameters) model that can be used to predict the mechanical properties at the nanoscale. read less M. Gan and V. Tomar, “Surface stress variation as a function of applied compressive stress and temperature in microscale silicon,” Journal of Applied Physics. 2014. link Times cited: 14 Abstract: Surface stress has been shown to affect the mechanical prope… read more Abstract: Surface stress has been shown to affect the mechanical properties of materials at or below the microscale. Surface-stress-induced dislocation activity at such length scales has been shown to be a major factor affecting the mechanical behavior of materials. Defect generation as a function of applied stress at the microscale has previously been measured experimentally and predicted using simulations. However, the change in surface stress in a material in response to externally applied stress as a function of temperature has not been explored experimentally. Such an investigation is presented in this work for the case of microscale silicon samples. In-situ nondestructive measurements of the applied compressive stress and the corresponding microscale surface stress were performed from room temperature to 100 °C. The applied stress was controlled by a nanomechanical loading system. Micro-Raman spectroscopy was used to measure the surface stress in-situ as the samples deformed under the applied uniaxial compressive stress. The surface stress was found to be lower than the applied stress at all temperatures. The difference between the surface stress and the applied stress became higher at higher temperatures indicating that surface relaxation was induced by the temperature increase. Based on the measured values and observed trends, an exponential Gaussian function is proposed to describe the stress as a function of surface depth. read less K. Momeni, “Enhanced mechanical properties of ZnO nanowire-reinforced nanocomposites: a size-scale effect,” Acta Mechanica. 2014. link Times cited: 2 P. Olsson and H. S. Park, “On the importance of surface elastic contributions to the flexural rigidity of nanowires,” Journal of The Mechanics and Physics of Solids. 2012. link Times cited: 57 Z. Lindenfeld and R. Lifshitz, “Damping of mechanical vibrations by free electrons in metallic nanoresonators,” Physical Review B. 2012. link Times cited: 7 Abstract: We investigate the effect of free electrons on the quality f… read more Abstract: We investigate the effect of free electrons on the quality factor (Q) of a metallic nanomechanical resonator in the form of a thin elastic beam. The flexural and longitudinal modes of the beam are modeled using thin beam elasticity theory, and simple perturbation theory is used to calculate the rate at which an externally excited vibration mode decays due to its interaction with free electrons. We find that electron-phonon interaction significantly affects the Q of longitudinal modes, and may also be of significance to the damping of flexural modes in otherwise high-Q beams. The finite geometry of the beam is manifested in two important ways. Its finite length breaks translation invariance along the beam and introduces an imperfect momentum conservation law in place of the exact law. Its finite width imposes a quantization of the electronic states that introduces a temperature scale for which there exists a crossover from a high-temperature macroscopic regime, where electron-phonon damping behaves as if the electrons were in the bulk, to a low-temperature mesoscopic regime, where damping is dominated by just a few dissipation channels and exhibits sharp non-monotonic changes as parameters are varied. This suggests a novel scheme for probing the electronic spectrum of a nanoscale device by measuring the Q of its mechanical vibrations. read less G. Yun and H. S. Park, “Bridging the gap between experimental measurements and atomistic predictions of the elastic properties of silicon nanowires using multiscale modeling,” Finite Elements in Analysis and Design. 2012. link Times cited: 9 K. Eom, H. S. Park, D. Yoon, and T. Kwon, “Nanomechanical resonators and their applications in biological/chemical detection: Nanomechanics pri,” Fuel and Energy Abstracts. 2011. link Times cited: 419 Y.-E. Feng, Y. Liu, and B. Wang, “Finite element analysis of resonant properties of silicon nanowires with consideration of surface effects,” Acta Mechanica. 2011. link Times cited: 27 B. Lee and R. Rudd, “Size-dependent Si nanowire mechanics are invariant to changes in the surface state,” Physical Review B. 2010. link Times cited: 9 Y.-S. Geng and X.-wu Du, “The Research of Data Mining Based Sales Forecast,” 2010 International Conference on Multimedia Technology. 2010. link Times cited: 5 Abstract: The accuracy of sales forecast has great impact on manufactu… read more Abstract: The accuracy of sales forecast has great impact on manufacturing and sales. With the quick development of the society, it is really hard for traditional forecast system to meet new demand in dealing very large amount of data and sales forecasting with high accuracy. Obviously, data mining technology is the key to solve those problems. In this article, the first two parts are a brief introduction about the concept of Sales Forecast, then an introduction of two popular Extract-Transform-Load (ETL) tools and a comprehensive analysis of four most often used forecast method are given in the following parts. Finally, based on analysis and combined with a variety of technical advantages, we propose a new sales forecast system model based on data mining and Grey-Markov prediction model is used as an example to illustrate its working principle and to verify its feasibility theoretically. read less Z.-J. Wang, C. Liu, Z. Li, and T.-Y. Zhang, “Size-dependent elastic properties of Au nanowires under bending and tension—Surfaces versus core nonlinearity,” Journal of Applied Physics. 2010. link Times cited: 37 Abstract: The present work investigates contributions from surfaces an… read more Abstract: The present work investigates contributions from surfaces and core nonlinearity to the size-dependent elastic properties of nanowires under bending and tension-compression. When a nanowire is formed by removing it from its parent bulk material, relaxation occurs inevitably because of high energy of newly created surfaces or born high surface eigenstress. Relaxation-induced initial strain could be large and nonlinear, which causes the size-dependent elastic properties of nanowires. If relaxation-induced initial strain is small and linear, the size-dependent elastic properties of nanowires are caused by surface Young’s modulus. The eigenstress model for surface stress of solids {Zhang et al. [Phys. Rev. B 81, 195427 (2010)]} is further developed here for nanowires under bending and tension-compression. The developed eigenstress model leads to general scaling laws for nanowires under bending and tension-compression. In the scaling laws, there are the surface and nonlinearity factors, which measure quantitati... read less P. Olsson, “Transverse resonant properties of strained gold nanowires,” Journal of Applied Physics. 2010. link Times cited: 45 Abstract: In this work, resonant and elastic properties of single crys… read more Abstract: In this work, resonant and elastic properties of single crystal gold nanowires have been studied through classical molecular dynamics simulations. The considered nanowires have perfect square cross sections and are oriented with the [100] direction along the wire axis and with {100} side surfaces. Three different sizes were simulated; 4.08×4.08 nm2, 5.71×5.71 nm2, and 7.34×7.34 nm2 cross sectional dimensions, with the respective unrelaxed lengths 49.0 nm, 68.5 nm, and 88.1 nm and the simulations were performed at two different temperatures, 4.2 K and 300 K. Tensile simulations reveal, that the stiffness decreases with decreasing size, and that the size dependence for nanowires at 4.2 K can be accurately described using the concept of surface energy. Comparing results from the resonant simulations reveals that the fundamental eigenfrequency is in good agreement with predictions from Bernoulli–Euler continuum beam theory when the size dependence of the stiffness is taken into account. The eigenfrequencies o... read less H. Sadeghian et al., “Effects of size and defects on the elasticity of silicon nanocantilevers,” Journal of Micromechanics and Microengineering. 2010. link Times cited: 85 Abstract: The size-dependent elastic behavior of silicon nanocantileve… read more Abstract: The size-dependent elastic behavior of silicon nanocantilevers and nanowires, specifically the effective Young's modulus, has been determined by experimental measurements and theoretical investigations. The size dependence becomes more significant as the devices scale down from micro- to nano-dimensions, which has mainly been attributed to surface effects. However, discrepancies between experimental measurements and computational investigations show that there could be other influences besides surface effects. In this paper, we try to determine to what extent the surface effects, such as surface stress, surface elasticity, surface contamination and native oxide layers, influence the effective Young's modulus of silicon nanocantilevers. For this purpose, silicon cantilevers were fabricated in the top device layer of silicon on insulator (SOI) wafers, which were thinned down to 14 nm. The effective Young's modulus was extracted with the electrostatic pull-in instability method, recently developed by the authors (H Sadeghian et al 2009 Appl. Phys. Lett. 94 221903). In this work, the drop in the effective Young's modulus was measured to be significant at around 150 nm thick cantilevers. The comparison between theoretical models and experimental measurements demonstrates that, although the surface effects influence the effective Young's modulus of silicon to some extent, they alone are insufficient to explain why the effective Young's modulus decreases prematurely. It was observed that the fabrication-induced defects abruptly increased when the device layer was thinned to below 100 nm. These defects became visible as pinholes during HF-etching. It is speculated that they could be the origin of the reduced effective Young's modulus experimentally observed in ultra-thin silicon cantilevers. read less K. M. Mohamed and A. Mohamad, “A review of the development of hybrid atomistic–continuum methods for dense fluids,” Microfluidics and Nanofluidics. 2010. link Times cited: 107 Y.-bao Wang and H. Yu, “Molecular dynamics study on Young’s modulus of silicon nanostructures at finite temperature,” Applied Optics and Photonics China. 2009. link Times cited: 4 Abstract: In this paper, we investigate Young's modulus of Si nan… read more Abstract: In this paper, we investigate Young's modulus of Si nanofilms and Si nanowires under surface reconstruction with different temperature range from 100K to 800K by Molecular dynamics simulations. Young's modulus is calculated from energy-strain relationship. The results show that the Young's modulus of Si nanofilms decreases as temperature increases. The temperature effect on Young's modulus of Si nanowires also could not be ignored. Surface effect on nanostructures is more significant than on macrostructures, and Si nanostructures are more sensitive to heat. read less G. Yun and H. S. Park, “Surface stress effects on the bending properties of fcc metal nanowires,” Physical Review B. 2009. link Times cited: 89 Abstract: The major purpose of this work is to investigate surface str… read more Abstract: The major purpose of this work is to investigate surface stress effects on the bending behavior and properties of 100 /100 gold nanowires with both fixed/fixed and fixed/free boundary conditions. The results are obtained through utilization of the recently developed surface Cauchy-Born model, which captures surface stress effects on the elastic properties of nanostructures through a three-dimensional, nonlinear finite element formulation. There are several interesting findings in the present work. First, we quantify the stress and displacement fields that result in the nanowires due to bending deformation. In doing so, we find that regardless of boundary condition, the stresses that are present in the nanowires due to deformation induced by surface stresses prior to any applied bending deformation dominate any stresses that are generated by the bending deformation unless very large 5% bending strains are applied. In contrast, when the stresses and displacements induced by surface stresses prior to bending are subtracted from the stress and displacement fields of the bent nanowires, we find that the bending stresses and displacements do match the solutions expected from bulk continuum beam theory, but only within the nanowire bulk, and not at the nanowire surfaces. Second, we find that the deformation induced by surface stresses also has a significant impact on the nanowire Young’s modulus that is extracted from the bending simulations, where a strong boundary-condition dependence is also found. By comparing all results to those that would be obtained using various linear surface-elastic theories, we demonstrate that a nonlinear, finite deformation formulation that captures changes in both bulk- and surfaceelastic properties resulting from surface stress-induced deformation is critical to reproducing the experimentally observed boundary-condition dependence in Young’s modulus of metal nanowires. Furthermore, we demonstrate that linear surface-elastic theories based solely on the surface energy erroneously predict an increase in Young’s modulus with decreasing nanowire size regardless of boundary condition. In contrast, while the linear surface-elastic theories based upon the Gurtin and Murdoch formalism can theoretically predict elastic softening with decreasing size, we demonstrate that, regardless of boundary condition, the stiffening due to the surface stress dominates the softening due to the surface stiffness for the range of nanowire geometries considered in the present work. Finally, we determine that the nanowire Young’s modulus is essentially identical when calculated via either bending or resonance for both boundary conditions, indicating that surface effects have a similar impact on the elastic properties of nanowires for both loading conditions. read less H. S. Park, W. Cai, H. Espinosa, and H.-C. Huang, “Mechanics of Crystalline Nanowires,” MRS Bulletin. 2009. link Times cited: 160 Abstract: Nanowires are among the most exciting one-dimensional nanoma… read more Abstract: Nanowires are among the most exciting one-dimensional nanomaterials because of their unique properties, which result primarily from their chemical composition and large surface area to volume ratio. These properties make them ideal building blocks for the development of next generation electronics, opto-electronics, and sensor systems. In this article, we focus on the unique mechanical properties of nanowires, which emerge from surface atoms having different electron densities and fewer bonding neighbors than atoms lying within the nanowire bulk. In this respect, atomistic simulations have revealed a plethora of novel surface-driven mechanical behavior and properties, including both increases and decreases in elastic stiffness, phase transformations, shape memory, and pseudoelastic effects. This article reviews such atomistic simulations, as well as experimental data of these phenomena, while assessing future challenges and directions. read less J. Hu and B. Pan, “Surface effect on the size- and orientation-dependent elastic properties of single-crystal ZnO nanostructures,” Journal of Applied Physics. 2009. link Times cited: 13 Abstract: We studied the elastic properties of ZnO nanofilms (NFs) and… read more Abstract: We studied the elastic properties of ZnO nanofilms (NFs) and nanowires (NWs) terminated by either (101¯0) or (112¯0) surfaces, based on the empirical Buckingham-type potential. It is found that the Young’s moduli of ZnO NFs increase as the thicknesses decrease and that of (101¯0)-surface terminated NFs are systematically larger than that of (112¯0)-surface terminated ones. In these NFs, the surface atomic layers of both types of NFs are stiffened significantly with respect to the bulk ZnO, and the (101¯0)-surface layer is much stiffer than the (112¯0)-surface layer. In contrast, all the interior atomic layers are only slightly stiffer than the bulk ZnO, and are independent on the orientations. The ZnO NWs show similar size- and orientation-dependent mechanical behaviors which also originate from the significant stiffening of the surface atomic layers. Through this study, we predict that the mechanical properties of ZnO nanostructures can be manipulated through controlling the size and orientations of thes... read less G. Wang and X. Li, “Predicting Young’s modulus of nanowires from first-principles calculations on their surface and bulk materials,” Journal of Applied Physics. 2008. link Times cited: 65 Abstract: Using the concept of surface stress, we developed a model th… read more Abstract: Using the concept of surface stress, we developed a model that is able to predict Young’s modulus of nanowires as a function of nanowire diameters from the calculated properties of their surface and bulk materials. We took both equilibrium strain effect and surface stress effect into consideration to account for the geometric size influence on the elastic properties of nanowires. In this work, we combined first-principles density functional theory calculations of material properties with linear elasticity theory of clamped-end three-point bending. Furthermore, we applied this computational approach to Ag, Au, and ZnO nanowires. For both Ag and Au nanowires, our theoretical predictions agree well with the experimental data in the literature. For ZnO nanowires, our predictions are qualitatively consistent with some of experimental data for ZnO nanostructures. Consequently, we found that surface stress plays a very important role in determining Young’s modulus of nanowires. Our finding suggests that the elas... read less J. Wang, Q. A. Huang, and H. Yu, “Size and temperature dependence of Young’s modulus of a silicon nano-plate,” Journal of Physics D: Applied Physics. 2008. link Times cited: 57 Abstract: A semi-continuum approach is developed for the mechanical an… read more Abstract: A semi-continuum approach is developed for the mechanical analysis of a silicon nano-plate. The strain energy of the nano-plate required in the semi-continuum approach is obtained by using the Keating model. The calculated Young's modulus of the silicon (0 0 1) nano-plate along the [1 0 0] direction is size dependent and is different from its bulk counterpart. Based on the quasiharmonic approximation, the temperature dependence of the lattice parameter and the bond length of silicon has been coupled into the semi-continuum model. It shows that the temperature coefficient of Young's modulus for the nano-plate is negative and nonlinear. read less J. Hu, X. Liu, and B. Pan, “A study of the size-dependent elastic properties of ZnO nanowires and nanotubes,” Nanotechnology. 2008. link Times cited: 43 Abstract: We present our calculations of the Young’s modulus of ZnO na… read more Abstract: We present our calculations of the Young’s modulus of ZnO nanowires and nanotubes by using the empirical Buckingham-type potential. Our results indicate that the Young’s moduli of ZnO nanowires increase as the diameters decrease, and the Young’s moduli of ZnO nanotubes increase as the thicknesses decrease. Furthermore, we find that such size-dependent elastic properties mainly arise from the lateral facets of the nanowires and nanotubes. In particular, for a ZnO nanotube with a thin wall, the Coulomb interaction between the ions of the outer and inner atomic layers plays an important role in the Young’s moduli of the surface atomic layers. read less H. S. Park and P. Klein, “A Surface Cauchy-Born model for silicon nanostructures,” Computer Methods in Applied Mechanics and Engineering. 2008. link Times cited: 81 D. A. Smith, V. Holmberg, D. C. Lee, and B. Korgel, “Young’s Modulus and Size-Dependent Mechanical Quality Factor of Nanoelectromechanical Germanium Nanowire Resonators,” Journal of Physical Chemistry C. 2008. link Times cited: 48 Abstract: Germanium cantilever nanoelectromechanical resonators were f… read more Abstract: Germanium cantilever nanoelectromechanical resonators were fabricated using chemically grown nanowires with diameters ranging from 50 to 140 nm. Single nanowires were mechanically positioned at the edge of a copper transmission electron microscope (TEM) grid and then pinned to the grid with local platinum deposition. Oscillating cantilevers were induced into electromechanical resonance with an applied AC voltage, and the frequency response of the vibrational amplitude was measured. From this data, the Young’s modulus of the nanowires was determined to be insensitive to diameter in this size range with an average value of 106 GPa (with 95% confidence limits of ±19 GPa), which is on par with the literature values for bulk Ge (100−150 GPa). The mechanical quality factors (Q) of the nanowire cantilevers were also measured and found to decrease with decreasing diameter. The data indicate that energy dissipation from the oscillating cantilevers occurs predominantly via surface losses, which increase in magnitud... read less H. S. Park, “Surface stress effects on the resonant properties of silicon nanowires,” Journal of Applied Physics. 2008. link Times cited: 78 Abstract: The purpose of the present work is to quantify the coupled e… read more Abstract: The purpose of the present work is to quantify the coupled effects of surface stresses and boundary conditions on the resonant properties of silicon nanowires. We accomplish this by using the surface Cauchy–Born model, which is a nonlinear, finite deformation continuum mechanics model that enables the determination of the nanowire resonant frequencies including surface stress effects through solution of a standard finite element eigenvalue problem. By calculating the resonant frequencies of both fixed/fixed and fixed/free ⟨100⟩ silicon nanowires with unreconstructed {100} surfaces using two formulations, one that accounts for surface stresses and one that does not, it is quantified how surface stresses cause variations in nanowire resonant frequencies from those expected from continuum beam theory. We find that surface stresses significantly reduce the resonant frequencies of fixed/fixed nanowires as compared to continuum beam theory predictions, while small increases in resonant frequency with respect to... read less T.-Y. Zhang, M. Luo, and W. Chan, “Size-dependent surface stress, surface stiffness, and Young’s modulus of hexagonal prism [111] β-SiC nanowires,” Journal of Applied Physics. 2008. link Times cited: 96 Abstract: The present work studies the size-dependent surface stress, … read more Abstract: The present work studies the size-dependent surface stress, surface stiffness, and Young’s modulus of a prism crystalline nanowire, which is theoretically treated to be composed of a hypothetical nanowire phase, a true two-dimensional geometric surface phase, and a true one-dimensional geometric edge phase. The hypothetical nanowire phase could be elastically deformed due to relaxation of a free-standing nanowire, without any applied load, with respect to its bulk counterpart. The initially deformed nanowire phase is taken as reference in the present work in the determination of excess surface and edge energies. The theoretical results indicate that the edge phase causes the nominal specific surface energy, surface stress, and surface stiffness to be size dependent, and the surface phase and the edge phase make the nominal Young’s modulus size dependent. The edge and surface effects are more significant as the cross-sectional area of a nanowire becomes smaller. Molecular dynamics simulations on hexagonal ... read less G. Cao and X. Chen, “The size effect of nanoindentation on ZnO nanofilms,” Journal of Applied Physics. 2007. link Times cited: 10 Abstract: Nanoindentation behaviors of zinc oxide (ZnO) nanofilms with… read more Abstract: Nanoindentation behaviors of zinc oxide (ZnO) nanofilms with different film thicknesses are studied by using both molecular mechanics (MM) simulations and continuum analyses. It is found that there is a significant size effect on the indentation modulus obtained from MM simulations, which is absent in the continuum studies. The indentation modulus increases with the film thickness, and it also increases with the indentation depth; the trend of such a variation also depends on the film thickness. The contributions of the contact size effect, film thickness size effect, and microstructural size effect (surface effect) are elucidated and their couplings are explored. In addition, the substrate effect and nonlinear hyperelastic effect are incorporated to explain the size dependence of elastic indentation behaviors of ZnO nanofilms. read less N. Søndergaard, S. Ghatnekar‐Nilsson, T. Guhr, and L. Montelius, “Understanding mechanical properties of nanostructures using Euler’s theory,” Nanotechnology. 2007. link Times cited: 3 Abstract: The objective of this paper is to theoretically quantify lar… read more Abstract: The objective of this paper is to theoretically quantify large deflections of chromium nanocantilevers using Euler’s theory. We show that, remarkably, Euler’s theory originally derived for elastic macroscopic rods made of homogeneous material also describes the bending of nanocantilevers. In addition, the theory yields a precise method to deduce Young’s extension modulus of the nanocantilevers. In particular, we find our nanocantilevers to be considerably softer than macroscopic chromium rods. read less M. Gu et al., “Size, temperature, and bond nature dependence of elasticity and its derivatives on extensibility, Debye temperature, and heat capacity of nanostructures,” Physical Review B. 2007. link Times cited: 77 Abstract: With the miniaturization of a solid down to nanometer scale,… read more Abstract: With the miniaturization of a solid down to nanometer scale, the elasticity, extensibility, Debye temperature, and specific heat capacity of the solid are no longer constant but change with variation of size. These quantities also change with the temperature of the measurement and the nature of the chemical bond involved. The mechanism behind the intriguing tunability and the interdependence of these quantities remain yet a high challenge. A set of analytical solutions is presented herewith showing that the observed trends could be reproduced by taking the fact of bond order deficiency into consideration. Agreement between predictions and observations clarifies that the shortened and strengthened surface bonds dictate intrinsically the observed tunability, yet atoms in the core interior remain as they are in the bulk. The thermally softening of a specimen arises from bond expansion and bond vibration due to the internal energy increases. read less B. Lee and R. Rudd, “First-principles calculation of mechanical properties of Si nanowires and comparison to nanomechanical theory,” Physical Review B. 2007. link Times cited: 109 Abstract: We report the results of first-principles density functional… read more Abstract: We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si {l_angle}001{r_angle} nanowires. The nanowires are taken to have predominantly {l_brace}100{r_brace}surfaces, with small {l_brace}110{r_brace} facets according to the Wulff shape. The Young's modulus, the equilibrium length and the constrained residual stress of a series of prismatic beams of differing sizes are found to have size dependences that scale like the surface area to volume ratio for all but the smallest beam. The results are compared with a continuum model and the results of classical atomistic calculations based on an empirical potential. We attribute the size dependence to specific physical structures and interactions. In particular, the hydrogen interactions on the surface and the charge density variations within the beam are quantified and used both to parameterize the continuum model and to account for the discrepancies between the two models and the first-principles results. read less H. S. Park and P. Klein, “Surface Cauchy-Born analysis of surface stress effects on metallic nanowires,” Physical Review B. 2007. link Times cited: 138 Abstract: We present a surface Cauchy-Born approach to modeling FCC me… read more Abstract: We present a surface Cauchy-Born approach to modeling FCC metals with nanometer scale dimensions for which surface stresses contribute significantly to the overall mechanical response. The model is based on an extension of the traditional Cauchy-Born theory in which a surface energy term that is obtained from the underlying crystal structure and governing interatomic potential is used to augment the bulk energy. By doing so, solutions to three-dimensional nanomechanical boundary value problems can be found within the framework of traditional nonlinear finite element methods. The major purpose of this work is to utilize the surface Cauchy-Born model to determine surface stress effects on the minimum energy configurations of single crystal gold nanowires using embedded atom potentials on wire sizes ranging in length from 6 to 280 nm with square cross sectional lengths ranging from 6 to 35 nm. The numerical examples clearly demonstrate that other factors beside surface area to volume ratio and total surface energy minimization, such as geometry and the percentage of transverse surface area, are critical in determining the minimum energy configurations of nanowires under the influence of surface stresses. read less B. Lee and R. Rudd, “First-principles study of the Young’s modulus of Si ⟨001⟩ nanowires,” Physical Review B. 2006. link Times cited: 103 Abstract: We report the results of first-principles density functional… read more Abstract: We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si ⟨001⟩ anowires. The nanowires are taken to have predominantly {100} surfaces, with small {110} facets. The Young's modulus, the equilibrium length, and the residual stress of a series of prismatic wires are found to have a size dependence that scales like the surface area to volume ratio for all but the smallest wires. We analyze the physical origin of the size dependence and compare the results to two existing models. read less M. Xu, “Free transverse vibrations of nano-to-micron scale beams,” Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. 2006. link Times cited: 117 Abstract: In the present work, the integral equation approach and the … read more Abstract: In the present work, the integral equation approach and the non-local elasticity theory are employed to investigate the free transverse vibrations of nano-to-micron scale beams. The frequency equation is analytically formulated into an eigenvalue problem of a matrix with an infinite order. The numerical calculation is implemented by truncating this matrix to a finite order one. It is found that the impact of the non-local effect on the natural frequencies and vibrating modes is negligible for the beams with micrometre scale length. But when the length of beams reaches the nanoscale, the non-local effect becomes important, especially for the high-order natural frequencies and vibrating modes. read less G. D. Fabritiis, R. Delgado-Buscalioni, and P. Coveney, “Multiscale modeling of liquids with molecular specificity.,” Physical review letters. 2006. link Times cited: 106 Abstract: The separation between molecular and mesoscopic length and t… read more Abstract: The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which addresses this problem by keeping the full molecular nature of the system where it is of interest and coarse graining it elsewhere. This is made possible by coupling molecular dynamics with a mesoscopic description of realistic liquids based on Landau's fluctuating hydrodynamics. We show that our scheme correctly couples hydrodynamics and that fluctuations, at both the molecular and continuum levels, are thermodynamically consistent. Hybrid simulations of sound waves in bulk water and reflected by a lipid monolayer are presented as illustrations of the scheme. read less J.-G. Guo and Y.-pu Zhao, “The size-dependent elastic properties of nanofilms with surface effects,” Journal of Applied Physics. 2005. link Times cited: 154 Abstract: Size-dependent elastic constants are investigated theoretica… read more Abstract: Size-dependent elastic constants are investigated theoretically with reference to a nanoscale single-crystal thin film. A three-dimensional (3D) model is presented with the relaxation on the surface of the nanofilm taken into consideration. The constitutive relation of the 3D model is derived by using the energy approach, and analytical expressions for the four nonzero elastic constants of the nanofilm are obtained. The size effects of the four elastic constants are then discussed, and the dependence of these elastic constants on the surface relaxation and the ambiguity in the definition of the thickness of the nanofilm are also analyzed. In addition, the elastic moduli of the nanofilm in two kinds of plane problem are obtained and discussed in the case of a special boundary condition. read less H. Liang, M. Upmanyu, and H.-C. Huang, “Size-dependent elasticity of nanowires: Nonlinear effects,” Physical Review B. 2005. link Times cited: 345 Abstract: We employ a molecular statics approach based on embedded-ato… read more Abstract: We employ a molecular statics approach based on embedded-atom-method interatomic potentials to study the elasticity of copper nanowires along [001], [110], and [111] crystallographic directions. Self-consistent comparison with the bulk response clearly shows that the overall nanowire elasticity is primarily due to nonlinear response of the nanowire core. While the surface-stress-induced surface elasticity modifies the behavior for ultrathin nanowires, their contribution is always considerably smaller than that due to nonlinear elasticity of the nanowire core. More importantly, for all three orientations, the surface is softer than an equivalently strained bulk, and the overall nanowire softening or stiffening is determined by orientation-dependent core elasticity. read less H. Lim, M. H. Kuok, S. Ng, and Z. K. Wang, “Brillouin observation of bulk and confined acoustic waves in silica microspheres,” Applied Physics Letters. 2004. link Times cited: 29 Abstract: Brillouin scattering from loose silica microspheres has been… read more Abstract: Brillouin scattering from loose silica microspheres has been investigated as a function of their diameter (140 nm to 4 μm). The measured linear dependence of the confined acoustic mode frequencies on the inverse sphere diameters accords well with Lamb’s theory. Bulk acoustic modes are also observed in the larger microspheres, suggesting that the limiting size of a particle for these modes to be observable is about three times their wavelength. Internal consistency in the analyses of the bulk and confined mode data shows the validity of this Brillouin technique in the evaluation of the elastic properties of microspheres. Additionally it also affords a means of sizing the diameters of microspheres. read less R. Rudd, “Coarse-Grained Molecular Dynamics for Computer Modeling of Nanomechanical Systems,” International Journal for Multiscale Computational Engineering. 2003. link Times cited: 28 Abstract: Unique challenges for computer modeling and simulation arise… read more Abstract: Unique challenges for computer modeling and simulation arise in the course of the development and design of nanoscale mechanical systems. Materials often exhibit unconventional behavior at the nanoscale that can affect device operation and failure. This uncertainty poses a problem because of the limited experimental characterization at these ultra-small length scales. In this Article we give an overview of how we have used concurrent multiscale modeling techniques to address some of these issues. Of particular interest are the dynamic and temperature-dependent processes found in nanomechanical systems. We focus on the behavior of sub-micron mechanical components of Micro-Electro-Mechanical Systems (MEMS) and Nano-Electro-Mechanical Systems (NEMS), especially flexural-mode resonators. The concurrent multiscale methodology we have developed for NEMS employs an atomistic description of millions of atoms in relatively small but key regions of the system, coupled to, and run concurrently with, a generalized finite element model of the periphery. We describe two such techniques. The more precise model, Coarse-Grained Molecular Dynamics (CGMD), describes the dynamics on a mesh of elements, but the equations of motion are built up from the underlying atomistic physics to ensure a smooth coupling between regions governed by different length scales. In many cases the degrees of smoothness ofmore » the coupling provided by CGMD is not necessary. The hybrid Coupling of Length Scales (CLS) methodology, combining molecular dynamics with conventional finite element modeling, provides a suitable technique for these cases at a greatly reduced computation expense. We review these models and some of the results we have obtained regarding size effects in the elasticity and dissipation of nanomechanical systems.« less read less X. Li, T. Ono, Y. Wang, and M. Esashi, “Ultrathin single-crystalline-silicon cantilever resonators: Fabrication technology and significant specimen size effect on Young’s modulus,” Applied Physics Letters. 2003. link Times cited: 343 Abstract: Ultrathin resonant cantilevers are promising for ultrasensit… read more Abstract: Ultrathin resonant cantilevers are promising for ultrasensitive detection. A technique is developed for high-yield fabrication of single-crystalline-silicon cantilevers as thin as 12 nm. The formed cantilever resonators are characterized by resonance testing in high vacuum. Significant specimen size effect on Young’s modulus of ultrathin (12–170 nm) silicon is detected. The Young’s modulus decreases monotonously as the cantilevers become thinner. The size effect is consistent with the published simulation results of direct-atomistic model, in which surface effects are taken into consideration. read less R. Rudd, “The Atomic Limit of Finite Element Modeling in MEMS: Coupling of Length Scales,” Analog Integrated Circuits and Signal Processing. 2001. link Times cited: 18 R. Rudd, “Concurrent Multiscale Modeling of Embedded Nanomechanics,” MRS Proceedings. 2001. link Times cited: 13 Abstract: We discuss concurrent multiscale simulations of dynamic and … read more Abstract: We discuss concurrent multiscale simulations of dynamic and temperature-dependent processes found in nanomechanical systems coupled to larger scale surroundings. We focus on the behavior of sub-micron Micro-Electro-Mechanical Systems (MEMS), especially micro-resonators. The coupling of length scales methodology we have developed for MEMS employs an atomistic description of small but key regions of the system, consisting of millions of atoms, coupled concurrently to a finite element model of the periphery. The result is a model that accurately describes the behavior of the mechanical components of MEMS down to the atomic scale. This paper reviews some of the general issues involved in concurrent multiscale simulation, extends the methodology to metallic systems and describes how it has been used to identify atomistic effects in sub-micron resonators. read less D. Meng et al., “Gamma-ray irradiation-induced oxidation and disproportionation at the amorphous SiO2/Si interfaces,” Journal of Materials Chemistry C. 2020. link Times cited: 2 Abstract: Distinct interfacial structure changes, including oxidation … read more Abstract: Distinct interfacial structure changes, including oxidation and disproportionation, have been found to be the main response to the Mrad dose gamma ray irradiation for SiO2/Si films. read less S. Sinha and K. Goodson, “Review: Multiscale Thermal Modeling in Nanoelectronics,” International Journal for Multiscale Computational Engineering. 2005. link Times cited: 48 Abstract: Subcontinuum phonon conduction phenomena impede the cooling … read more Abstract: Subcontinuum phonon conduction phenomena impede the cooling of field-effect transistors with gate lengths less than 100 nm, which degrades their performance and reliability. Thermal modeling of these nanodevices requires attention to a broad range of length scales and physical phenomena, ranging from continuum heat diffusion to atomic-scale interactions and phonon confinement. This review describes the state of the art in subcontinuum thermal modeling. Although the focus is on the silicon field-effect transistor, the models are general enough to apply to other semiconductor devices as well. Special attention is given to the recent advances in applying statistical and atomistic simulation methods to thermal transport. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	SM_422553794879_000
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
DOI	10.25950/9522b8ae https://doi.org/10.25950/9522b8ae https://commons.datacite.org/doi.org/10.25950/9522b8ae
KIM Item Type	Simulator Model
KIM API Version	2.1
Simulator Name The name of the simulator as defined in kimspec.edn.	LAMMPS
Potential Type	vashishta
Simulator Potential	vashishta
Run Compatibility	portable-models

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 1.81683e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
P The model is C^1 continuous. This means that the model has continuous energy and continuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
F Memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
N/A Thread safety can only be checked for KIM Models.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: O

Species: Si

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si

Species: O

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Cubic Crystal Basic Properties Table

Species: O

Species: Si

Tests

ClusterEnergyAndForces__TD_000043093022_003

Conjugate gradient relaxation of atomic cluster v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/b47dd4c4

Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
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Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
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Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
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Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1919
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463

CohesiveEnergyVsLatticeConstant__TD_554653289799_002

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v002

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2018
DOI: https://doi.org/10.25950/c6746c52

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Oxygen	view	451
Cohesive energy versus lattice constant curve for bcc Silicon	view	387
Cohesive energy versus lattice constant curve for diamond Oxygen	view	516
Cohesive energy versus lattice constant curve for diamond Silicon	view	451
Cohesive energy versus lattice constant curve for fcc Oxygen	view	387
Cohesive energy versus lattice constant curve for fcc Silicon	view	451
Cohesive energy versus lattice constant curve for sc Oxygen	view	484
Cohesive energy versus lattice constant curve for sc Silicon	view	355

ElasticConstantsCrystal__TD_034002468289_000

Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a at zero temperature and pressure v000	view	929385
Elastic constants for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a at zero temperature and pressure v000	view	1720143
Elastic constants for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i at zero temperature and pressure v000	view	26168848
Elastic constants for OSi in AFLOW crystal prototype A2B_cF12_225_c_a at zero temperature and pressure v000	view	181843
Elastic constants for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g at zero temperature and pressure v000	view	15595755
Elastic constants for OSi in AFLOW crystal prototype A2B_cF24_227_c_a at zero temperature and pressure v000	view	99829
Elastic constants for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg at zero temperature and pressure v000	view	65594467
Elastic constants for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e at zero temperature and pressure v000	view	2579662
Elastic constants for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e at zero temperature and pressure v000	view	1247828
Elastic constants for OSi in AFLOW crystal prototype A2B_cI36_217_g_d at zero temperature and pressure v000	view	564035
Elastic constants for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c at zero temperature and pressure v000	view	533898
Elastic constants for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c at zero temperature and pressure v000	view	9353632
Elastic constants for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i at zero temperature and pressure v000	view	172813522
Elastic constants for OSi in AFLOW crystal prototype A2B_cI72_230_g_d at zero temperature and pressure v000	view	1608013
Elastic constants for OSi in AFLOW crystal prototype A2B_cP12_205_c_a at zero temperature and pressure v000	view	1988979
Elastic constants for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l at zero temperature and pressure v000	view	67386611
Elastic constants for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a at zero temperature and pressure v000	view	9629913
Elastic constants for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j at zero temperature and pressure v000	view	5980782
Elastic constants for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d at zero temperature and pressure v000	view	17475445
Elastic constants for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j at zero temperature and pressure v000	view	2087730
Elastic constants for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f at zero temperature and pressure v000	view	341836
Elastic constants for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f at zero temperature and pressure v000	view	460055
Elastic constants for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k at zero temperature and pressure v000	view	3091955
Elastic constants for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b at zero temperature and pressure v000	view	5858601
Elastic constants for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h at zero temperature and pressure v000	view	224144
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l at zero temperature and pressure v000	view	531772
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i at zero temperature and pressure v000	view	52004049
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i at zero temperature and pressure v000	view	8616801
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n at zero temperature and pressure v000	view	118341641
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n at zero temperature and pressure v000	view	57668852
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k at zero temperature and pressure v000	view	1514079
Elastic constants for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik at zero temperature and pressure v000	view	12554049

ElasticConstantsCubic__TD_011862047401_004

Elastic constants for cubic crystals at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/75393d88

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc O at zero temperature	view	1999
Elastic constants for bcc Si at zero temperature	view	2031
Elastic constants for fcc O at zero temperature	view	2128
Elastic constants for fcc Si at zero temperature	view	2870
Elastic constants for sc O at zero temperature	view	1935
Elastic constants for sc Si at zero temperature	view	1870

EquilibriumCrystalStructure__TD_457028483760_001

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_181_fhij_k v001		view	156885

EquilibriumCrystalStructure__TD_457028483760_002

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v002	view	134766
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a v002	view	92615
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v002	view	389046
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v002	view	159977
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v002	view	10658850
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v002	view	145095
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v002	view	11520825
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v002	view	720735
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e v002	view	854772
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI36_217_g_d v002	view	525574
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c v002	view	421183
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v002	view	203060
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v002	view	1599700
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_230_g_d v002	view	4530532
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP12_205_c_a v002	view	85550
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v002	view	2569282
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a v002	view	133916
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j v002	view	131910
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d v002	view	138107
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j v002	view	1145240
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f v002	view	86062
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f v002	view	73179
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k v002	view	58087
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b v002	view	87093
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h v002	view	55231
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l v002	view	94968
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v002	view	88527
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i v002	view	70968
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n v002	view	742463
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n v002	view	208285
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k v002	view	149229
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v002	view	181733
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_154_c_a v002	view	104615
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_180_i_d v002	view	117572
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_2f_f v002	view	68112
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_def_f v002	view	130573
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v002	view	63190
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_167_de_e v002	view	136419
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v002	view	422221
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v002	view	300372
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f v002	view	699287
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_def_f v002	view	723542
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v002	view	474171
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v002	view	1655136
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_aef_f v002	view	76072
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c v002	view	192886
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v002	view	264739
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v002	view	288592
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v002	view	246261
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v002	view	160528
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v002	view	413894
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j v002	view	160892
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_8_4a10b_6b v002	view	191698
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_4i6j_2i3j v002	view	369725
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v002	view	254159
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_13_abce_g v002	view	105645
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v002	view	92781
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_7_4a_2a v002	view	64831
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e v002	view	85186
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v002	view	621946
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g v002	view	176447
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o v002	view	1198615
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh v002	view	555393
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v002	view	848403
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC24_20_abc_c v002	view	136892
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v002	view	98370
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g v002	view	174333
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_68_cegh_i v002	view	216886
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v002	view	591614
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g v002	view	509086
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l v002	view	295233
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v002	view	976778
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v002	view	996282
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v002	view	1914851
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v002	view	331871
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_24_bcd_2a v002	view	90229
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_46_abc_c v002	view	94087
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_33_2a_a v002	view	50370
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v002	view	255390
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m v002	view	131788
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_abcd_f v002	view	96912
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_acde_f v002	view	85489
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_56_ace_e v002	view	95559
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v002	view	86705
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v002	view	180700
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI12_122_d_a v002	view	83044
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_82_2g_g v002	view	104320
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_98_ce_f v002	view	128689
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i v002	view	221966
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v002	view	214383
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_fij_j v002	view	210481
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_98_2cef_g v002	view	145621
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl v002	view	509822
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v002	view	171586
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh v002	view	112953
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i v002	view	330291
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v002	view	55413
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_116_eij_j v002	view	79216
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v002	view	50735
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_125_efk_m v002	view	163364
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_132_fil_n v002	view	64831
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_95_bcd_d v002	view	65803
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v002	view	96369
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP3_123_h_a v002	view	55952
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e v002	view	74613
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n v002	view	327832
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k v002	view	287488
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_fik_k v002	view	134583
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v002	view	180370
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP6_136_f_a v002	view	87756
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl v002	view	739739
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002	view	41091871
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002	view	62947
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002	view	157125
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002	view	323047
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002	view	204812
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002	view	1671994
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002	view	1349905
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002	view	58749
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002	view	46967
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002	view	1406004
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v002	view	46967
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002	view	50492
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002	view	469614
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002	view	697768
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v002	view	117351
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002	view	295218
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002	view	2795871
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v002	view	160710
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002	view	96001
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v002	view	161155
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v002	view	196419
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002	view	1122541
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002	view	217917
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v002	view	628056
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002	view	64492
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002	view	63859
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002	view	6344615

LatticeConstantCubicEnergy__TD_475411767977_005

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v005

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/f3eec5a9

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc O	view	903
Equilibrium zero-temperature lattice constant for bcc Si	view	967
Equilibrium zero-temperature lattice constant for diamond O	view	1193
Equilibrium zero-temperature lattice constant for diamond Si	view	1290
Equilibrium zero-temperature lattice constant for fcc O	view	871
Equilibrium zero-temperature lattice constant for fcc Si	view	1032
Equilibrium zero-temperature lattice constant for sc O	view	1000
Equilibrium zero-temperature lattice constant for sc Si	view	903

TriclinicPBCEnergyAndForces__TD_892847239811_003

Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c3dca28e

Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2047
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2079
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1983
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2527

Errors

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v000	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v000	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e v000	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v000	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v000	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c v000	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v000	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v000	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v000	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v000	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v000	other	view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v000	other	view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v000	other	view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v000	other	view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP24_1_16a_8a v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP54_1_36a_18a v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_181_fhij_k v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR9_155_de_e v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC18_5_3c_ac v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_cef_f v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_5_12c_ab5c v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_4_4a_2a v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_ad7e_4e v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_60_d_c v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_19_4a_2a v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP48_55_gh3i_2i v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_92_3b_ab v002	other	view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_85_4g_2g v002	other	view

LatticeConstantCubicEnergy__TD_475411767977_007

Test	Error Categories	Link to Error page
Equilibrium zero-temperature lattice constant for bcc O v007	other	view
Equilibrium zero-temperature lattice constant for bcc Si v007	other	view
Equilibrium zero-temperature lattice constant for diamond O v007	other	view
Equilibrium zero-temperature lattice constant for diamond Si v007	other	view
Equilibrium zero-temperature lattice constant for fcc O v007	other	view
Equilibrium zero-temperature lattice constant for fcc Si v007	other	view
Equilibrium zero-temperature lattice constant for sc O v007	other	view
Equilibrium zero-temperature lattice constant for sc Si v007	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_005

Test	Error Categories	Link to Error page
Equilibrium lattice constants for hcp O v005	other	view
Equilibrium lattice constants for hcp Si v005	other	view

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view

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Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000

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Diamond Lattice Constant

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SC Lattice Constant

Cubic Crystal Basic Properties Table

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