EAM potential (LAMMPS cubic hermite tabulation) for W developed by Olsson (2009) v000

Pär A. T. Olsson

doi:10.25950/93ead537

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EAM_Dynamo_Olsson_2009_W__MO_670013535154_000

Interatomic potential for Tungsten (W).
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Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for W developed by Olsson (2009) v000
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	This is an embedded atom method (EAM) potential for W. The parametrization of the potential ensures that the third order elastic constants are continuous and it has been fitted to the cohesive energies, the lattice constants, the unrelaxed vacancy formation energies and the second order elastic constants.
Species The supported atomic species.	W
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	https://www.ctcms.nist.gov/potentials/entry/2009--Olsson-P-A-T--W/

Contributor	I Nikiforov
Maintainer	I Nikiforov
Developer	Pär A. T. Olsson
Published on KIM	2022
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Olsson PAT. Semi-empirical atomistic study of point defect properties in BCC transition metals. Computational Materials Science [Internet]. 2009;47(1):135–45. Available from: https://www.sciencedirect.com/science/article/pii/S0927025609002791 doi:10.1016/j.commatsci.2009.06.025 — (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] Olsson PAT. EAM potential (LAMMPS cubic hermite tabulation) for W developed by Olsson (2009) v000. OpenKIM; 2022. doi:10.25950/93ead537 [3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [4] 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 [5] 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. 56 Citations (44 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 . E. Angelova and H. Chamati, “Dynamic Simulation of the Energy Spectrum of Phonons in the Magnetic BCC Iron,” Proceedings of the Bulgarian Academy of Sciences. 2022. link Times cited: 1 Abstract: We used the symplectic and scalable algorithm for spin … read more Abstract: We used the symplectic and scalable algorithm for spin lattice dynamics embedded in LAMMPS to model the coupled relaxation processes of the spin and lattice subsystems to investigate the phonon dispersion of bcc Fe at T = 300 K. The atomic interactions were modelled via three semi-empirical many-body potentials within the embedded atom method, while the distance-dependent spin coupling relied on the Heisenberg-type Hamiltonian. In the state of mutual equilibrium of the spin and atom ensembles, we have calculated the dynamical matrix and the phonon spectra in bcc iron. We found that for a small to moderate wavevector absolute values, the phonon dispersion curves agree well with the experimental results obtained from inelastic neutron scattering, while discrepancies between theory and experiment were observed for larger wavevector values, particularly near the zone boundaries. Moreover, the impact of magnons on the phonon spectra is pronounced for all employed potentials. read less X. Chen, R. Huang, T.-M. Shih, and Y. Wen, “Shape Stability of Metallic Nanoplates: A Molecular Dynamics Study,” Nanoscale Research Letters. 2019. link Times cited: 3 Y. Li, W. Zhou, L. Huang, R. Ning, Z. Zhi, and J. Xin, “The Accumulation of He on a W Surface During keV-He Irradiation: Cluster Dynamics Modeling ⁄,” Plasma Science & Technology. 2012. link Times cited: 7 Abstract: The accumulation of He on a W surface during keV-He ion irra… read more Abstract: The accumulation of He on a W surface during keV-He ion irradiation has been simulated using cluster dynamics modeling. This is based mainly on rate theory and improved by involving difierent types of objects, adopting up-to-date parameters and complex reaction processes, as well as considering the difiusion process along with depth. These new features make the simulated results compare very well with the experimental ones. The accumulation and difiusion processes are analyzed, and the depth and size dependence of the He concentrations contributed by difierent types of He clusters is also discussed. The exploration of the trapping and difiusion efiects of the He atoms is helpful in understanding the evolution of the damages in the near-surface of plasma-facing materials under He ion irradiation. read less Y. Li and W. Qiang, “Dynamic heterogeneity of atomic transport in a body-centered cubic WTaVCr non-equiatomic high-entropy alloy,” Journal of Nuclear Materials. 2023. link Times cited: 0 S. Lyu, W. Li, Y. Xia, Y. Chen, and A. Ngan, “Effects of chemical randomness on strength contributors and dislocation behaviors in a bcc multiprincipal element alloy,” Physical Review Materials. 2023. link Times cited: 0 Y. Li and W. Qiang, “Defect properties of a body-centered cubic equiatomic TiVZrTa high-entropy alloy from atomistic simulations,” Journal of Physics: Condensed Matter. 2023. link Times cited: 1 Abstract: TiVZrTa high-entropy alloys (HEAs) have been experimentally … read more Abstract: TiVZrTa high-entropy alloys (HEAs) have been experimentally proven to exhibit excellent irradiation tolerance. In this work, defect energies and evolution were studied to reveal the underlying mechanisms of the excellent irradiation tolerance in TiVZrTa HEA via molecular statics calculations and molecular dynamics simulations. The atomic size mismatch of TiVZrTa is ∼6%, suggesting a larger lattice distortion compared to most face-centered cubic and body-centered cubic M/HEAs. Compared to pure Ta and V, smaller vacancy formation and migration energies with large energy spreads lead to higher equilibrium vacancy concentration and faster vacancy diffusion via low-energy migration paths. Vacancies in TiVZrTa have weaker abilities to form large vacancy clusters and prefer to form small clusters, indicating excellent resistance to radiation swelling. The formation energies of different types of dumbbells in TiVZrTa show significant differences and have large energy spreads. The binding abilities of interstitials in TiVZrTa are weaker compared to that in pure Ta and V. In TiVZrTa, fast vacancy diffusion and slow interstitial diffusion result in closer mobilities of vacancies and interstitials, significantly promoting point defect recombination. We further studied the effects of short-range ordered structures (SROs) on defect diffusion and evolution. SROs in TiVZrTa can effectively lead to higher fractions of defect recombination and fewer surviving defects. Our findings provide a comprehensive understanding of the underlying mechanisms of the high irradiation tolerance in body-centered cubic HEAs with large lattice distortion and suggest SROs are beneficial microstructures for enhancing irradiation tolerance. read less X. Gao, N. Li, Z. Song, K. Wu, Y. Cheng, and B.-yang Xiao, “Atomic structure evolution and linear regression fitting models for pre-breakdown electric field strength of FCC, BCC and HCP metal nano-emitters under high electric field from PIC-ED–MD simulations,” Journal of Physics D: Applied Physics. 2023. link Times cited: 1 Abstract: Multi-scale and multi-physics simulations are carried out fo… read more Abstract: Multi-scale and multi-physics simulations are carried out for nano-emitters consisting of FCC (Al, Cu and Au), BCC (V, Mo and W) and HCP (Ti, Zn and Zr) metals, using hybrid electrodynamics coupled with molecular dynamics-particle in cell simulations (PIC-ED–MD). We show that the tilting of the nano-emitter at low temperature and small electric field (E-field) is mainly caused either by the movement of partial dislocations at the apex of the nanotip or by the elastic local distortions of atomic registries away from their ideal lattice sites (FCC/BCC/HCP). At high E-field, the intense resistive heating due to the strong electron emission leads to the direct melting of the apex of nano-emitters. For nano-emitters consisting of low melting point metals such as Al, Zn and Au, the thermal runaway is driven by the elongation, thinning and necking of the molten region. Meanwhile, the elongation, thinning and sharpening produce the nano-protrusion at the apex of metal nano-emitters, and the detachment of atoms or atomic clusters from the nano-protrusion mainly contributes to the thermal runaway event for refractor metals such as Ti, Zr, Mo and W. The critical E-field strength of metal nano-emitters is found to be strongly correlated with structural parameters (atomic coordination number of liquid and equilibrium lattice constant), thermodynamic quantities (cohesive energy and enthalpy of evaporation) and phase transition temperatures (melting point and boiling point). These correlations enable us to establish either single-variable linear fitting models or multi-variable linear regression models to predict the critical E-field value for metal nano-emitters with good credibility. read less Y. Li, D. Yang, and W. Qiang, “Atomistic simulations of enhanced irradiation resistance and defect properties in body-centered cubic W-V-Cr and W-Ta-V alloys,” Journal of Alloys and Compounds. 2023. link Times cited: 2 H. Haouas, L. E. Atouani, K. Sbiaai, and A. Hasnaoui, “Size and temperature effects on surface energy of Au and Fe nanoparticles from atomistic simulations,” Computational Materials Science. 2022. link Times cited: 1 M.-R. Jong, P. Song, C.-G. Jon, H.-S. Jin, and K.-H. Kim, “Extended Analytic Embedded-Atom Model for BCC Tantalum and Its Application to Determination of Gibbs Free Energy and Thermal Equation of State,” International Journal of Thermophysics. 2022. link Times cited: 0 R. Zheng, L. Yang, and L. Zhang, “Grain Boundary Migration as a Self-Healing Mechanism of Tungsten at High Temperature,” Metals. 2022. link Times cited: 2 Abstract: The tungsten components in nuclear fusion reactors need to w… read more Abstract: The tungsten components in nuclear fusion reactors need to withstand the radiation cascade damage caused by the neutron bombardment of high temperature and high throughput fusion reaction during service. These damages are mainly present as a high concentration of point defects and clusters, which lead to a series of problems such as irradiation-hardening and decreased thermal conductivity of materials. In this study, molecular dynamics simulations are carried out to study the dynamic interaction between grain boundaries and the void in tungsten at high temperatures (T > 2500 K). Different interatomic potentials of W were tested, and the most appropriate one was selected by the thermodynamic and kinetic properties of W. Simulation results show that the dynamic migration of grain boundary can absorb the void, but the absorption efficiency of grain boundaries is sensitive to their structural characteristics, where the high-angle GBs are more absorptive to the void than the low-angle GBs. It is found that the void absorption cannot be completely attributed to the thermal diffusion mechanism during the GB-void interaction; the dynamic migration of high-angle GBs can significantly accelerate the void absorption. This study reveals a GB migration-induced self-healing mechanism of W at high temperatures. read less X. Gao et al., “Structural evolution and thermal runaway of refractory W and Mo nanotips in the vacuum under high electric field from PIC-ED-MD simulations,” Journal of Physics D: Applied Physics. 2022. link Times cited: 2 Abstract: We performed multiscale-multiphysics simulations for W, Mo a… read more Abstract: We performed multiscale-multiphysics simulations for W, Mo and Cu nanotips under high electric field to investigate their structural evolution and thermal runaway process. The critical electric field values for the electric prebreakdown condition are predicted to be 311 MV m−1, 570 MV m−1 and 675 MV m−1 for Cu, Mo and W nanotips respectively (R 0 = 1 nm, H 0 = 100 nm). The boiling point of the metal is found to be a good predictor of the critical electric field strength for the initiation of thermal runaway. For metal nanotips made of refractory metals such as W and Mo, the structural thermal runaway process is determined by the rapid growth of small protrusions and their subsequent sharpening and thinning under the high electric stress on the apex region. On the other hand, the more intense atomic evaporation of Cu metal nanotips is caused by the ejection of large droplets generated by recrystallization and necking of the molten region at the apex of the nanotip. The differences in the observed structural evolutions of nanotips between refractory metals and the Cu during the thermal runaway event clearly show the strong influence of melting and boiling points on the electric prebreakdown process in nanoscale. read less P. Hiremath, S. Melin, E. Bitzek, and P. Olsson, “Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten,” Computational Materials Science. 2022. link Times cited: 14 R. Murzaev, A. Y. Morkina, and I. I. Tuvalev, “Dynamics of delocalized vibrational modes in bcc W: impact of interatomic potential,” Saratov Fall Meeting. 2022. link Times cited: 0 Abstract: In the bcc W, the simulation of oscillations was carried out… read more Abstract: In the bcc W, the simulation of oscillations was carried out according to the patterns of nonlinear delocalized vibrational modes - exact solutions of the equations of motion of atoms, the geometry of which is determined by the symmetry of the lattice. Two-dimensional cases of vibrations in one of the close-packed planes and three-dimensional cases, where the motions of atoms have three components in space, were considered. The amplitude-frequency characteristics (AFC) of these modes were calculated for several interatomic potentials available in the LAMMPS library. read less S. Saxena, M. Spinola, P. Gupta, and D. Kochmann, “A fast atomistic approach to finite-temperature surface elasticity of crystalline solids,” Computational Materials Science. 2022. link Times cited: 1 H. Liu et al., “Higher-order elastic constitutive relation: Micro mechanism and application to acoustoelasticity,” Comput. Phys. Commun. 2022. link Times cited: 0 A. Fraile, P. Dwivedi, G. Bonny, and T. Polcar, “Analysis of hypervelocity impacts: the tungsten case,” Nuclear Fusion. 2021. link Times cited: 3 Abstract: The atomistic mechanisms of damage initiation during high ve… read more Abstract: The atomistic mechanisms of damage initiation during high velocity (v up to 9 km s−1, kinetic energies up to 200 keV) impacts of W projectiles on a W surface have been investigated using parallel molecular-dynamics simulations involving large samples (up to 40 million atoms). Various aspects of the high velocity impacts, where the projectile and part of the target material undergo massive plastic deformation, breakup, melting, and vaporization, are analyzed. Different stages of the penetration process have been identified through a detailed examination of implantation, crater size and volume, sputtered atoms, and dislocations created by the impacts. The crater volume increases linearly with the kinetic energy for a given impactor; and the total dislocation length (TDL) increases with the kinetic energy but depends on the size of the impactor. We found that the TDL does not depend on the used interatomic potential. The results are rationalized based on the physical properties of bcc W. read less D. Bayer-Buhr, M. Vimal, A. Prakash, U. Gross, and T. Fieback, “Determination of thermal accommodation coefficients on CaSiO3 and SiO2 using molecular dynamics and experiments,” International Journal of Heat and Mass Transfer. 2021. link Times cited: 2 S. Zhao, Y. Xiong, S.-hui Ma, J. Zhang, B. Xu, and J. Kai, “Defect accumulation and evolution in refractory multi-principal element alloys,” Acta Materialia. 2021. link Times cited: 30 M. Vrielink, V. Shah, J. V. Dommelen, and M. Geers, “Modelling the brittle-to-ductile transition of high-purity tungsten under neutron irradiation,” Journal of Nuclear Materials. 2021. link Times cited: 5 Z. Wu, R. Wang, L. Zhu, S. Pattamatta, and D. Srolov, “Revealing and Controlling the Core of Screw Dislocations in BCC Metals.” 2021. link Times cited: 0 Abstract: Body-centred-cubic (BCC) transition metals (TMs) tend to b… read more Abstract: Body-centred-cubic (BCC) transition metals (TMs) tend to be brittle at low temperatures, posing significant challenges in their processing and major concerns for damage tolerance in critical load-carrying applications. The brittleness is largely dictated by the screw dislocation core structure; the nature and control of which has remained a puzzle for nearly a century. Here, we introduce a universal model and a physics-based material index χ that guides the manipulation of dislocation core structure in all pure BCC metals and alloys. We show that the core structure, commonly classified as degenerate (D) or non-degenerate (ND), is governed by the energy difference between BCC and face-centred cubic (FCC) structures and χ robustly captures this key quantity. For BCC TMs alloys, the core structure transition from ND to D occurs when χ drops below a threshold, as seen in atomistic simulations based on nearly all extant interatomic potentials and density functional theory (DFT) calculations of W-Re/Ta alloys. In binary W-TMs alloys, DFT calculations show that χ is related to the valence electron concentration at low to moderate solute concentrations, and can be controlled via alloying. χ can be quantitatively and efficiently predicted via rapid, low-cost DFT calculations for any BCC metal alloys, providing a robust, easily applied tool for the design of ductile and tough BCC alloys. read less M. Vrielink, J. V. Dommelen, and M. Geers, “Multi-scale fracture probability analysis of tungsten monoblocks under fusion conditions,” Nuclear materials and energy. 2021. link Times cited: 3 A. H. M. Faisal and C. Weinberger, “Modeling twin boundary structures in body centered cubic transition metals,” Computational Materials Science. 2021. link Times cited: 6 S. Starikov et al., “Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models,” Physical Review Materials. 2021. link Times cited: 16 Abstract: The development of classical interatomic potential for iron … read more Abstract: The development of classical interatomic potential for iron is a quite demanding task with a long history background. A new interatomic potential for simulation of iron was created with a focus on description of crystal defects properties. In contrast with previous studies, here the potential development was based on force-matching method that requires only ab initio data as reference values. To verify our model, we studied various features of body-centered-cubic iron including the properties of point defects (vacancy and self-interstitial atom), the Peierls energy barrier for dislocations (screw and mix types), and the formation energies of planar defects (surfaces, grain boundaries, and stacking fault). The verification also implies thorough comparison of a potential with 11 other interatomic potentials reported in literature. This potential correctly reproduces the largest number of iron characteristics which ensures its advantage and wider applicability range compared to the other considered classical potentials. Here application of the model is illustrated by estimation of self-diffusion coefficients and the calculation of fcc lattice properties at high temperature. read less G. Park, B. Beeler, and M. Okuniewski, “An atomistic study of defect energetics and diffusion with respect to composition and temperature in γU and γU-Mo alloys,” Journal of Nuclear Materials. 2021. link Times cited: 10 N. Bertin, W. Cai, S. Aubry, and V. Bulatov, “Core energies of dislocations in bcc metals,” Physical Review Materials. 2021. link Times cited: 5 Abstract: Accurate methods and an efficient workflow for computing and… read more Abstract: Accurate methods and an efficient workflow for computing and documenting dislocation core energies are developed and applied to $\frac{1}{2}\ensuremath{\langle}111\ensuremath{\rangle}$ and $\ensuremath{\langle}100\ensuremath{\rangle}$ dislocations in five body-centered cubic (bcc) metals W, Ta, V, Mo, and $\ensuremath{\alpha}$-Fe represented by 13 model interatomic potentials. For each dislocation type, dislocation core energies are extracted for a large number of dislocation characters thoroughly sampling the entire 2-space of crystallographic line orientations of the bcc lattice. Of particular interest, core energies of the $\frac{1}{2}\ensuremath{\langle}111\ensuremath{\rangle}{110}$ dislocations are found to be distinctly asymmetric with respect to the sign of the character angle, whereas core energies of $\ensuremath{\langle}100\ensuremath{\rangle}{110}$ junction dislocations exhibit marked cusps for line orientations vicinal to the closed-packed $\ensuremath{\langle}111\ensuremath{\rangle}$ directions. Our findings furnish substantial insights for developing accurate models of dislocation core energies employed in mesoscale dislocation dynamics simulations of crystal plasticity. read less V. Shah, J. V. Dommelen, and M. Geers, “Spatially dependent kinetics of helium in tungsten under fusion conditions,” Journal of Nuclear Materials. 2020. link Times cited: 10 R. Meyer et al., “Vibrational and magnetic signatures of extended defects in Fe,” The European Physical Journal B. 2020. link Times cited: 5 Y. Chen, X. Liao, N. Gao, W. Hu, F. Gao, and H. Deng, “Interatomic potentials of W–V and W–Mo binary systems for point defects studies,” Journal of Nuclear Materials. 2020. link Times cited: 13 L. Wei, Y. Li, G. Zhao, Q. Zheng, J. Li, and Z. Zeng, “Key factors in radiation tolerance of BCC metals under steady state,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2019. link Times cited: 7 X. Lu et al., “Atomic-scale simulations of ideal strength and deformation mechanism in β-SiC under H/He irradiation,” Ceramics International. 2019. link Times cited: 3 B. Beeler, Y. Zhang, M. Okuniewski, and C. Deo, “Calculation of the displacement energy of α and γ uranium,” Journal of Nuclear Materials. 2018. link Times cited: 18 B. Beeler, M. Baskes, D. Andersson, M. Cooper, and Y. Zhang, “A modified Embedded-Atom Method interatomic potential for uranium-silicide,” Journal of Nuclear Materials. 2017. link Times cited: 26 Z. Zhao, Y. Li, C. Zhang, G. Pan, P. Tang, and Z. Zeng, “Effect of grain size on the behavior of hydrogen/helium retention in tungsten: a cluster dynamics modeling,” Nuclear Fusion. 2017. link Times cited: 25 Abstract: Reducing ion retention in materials is a key factor in the m… read more Abstract: Reducing ion retention in materials is a key factor in the management of tritium inventory, the selection of compatible plasma-facing materials (PFMs), and thus the future development of fusion reactors. In this work, by introducing the cellular sink strength of grain boundaries (GBs) into the cluster dynamics model, the behavior of hydrogen (H) and helium (He) retention in W with different grain sizes is studied under various irradiation conditions systematically. It is found that the H/He retention increases dramatically with decreasing grain size at typical service temperatures, due to the enhancement of H/He capture ratio by GBs. Generally, He retention exists in three forms: He in GBs, in dislocations and in clusters (HemVn, Hen and HenI). Our further study shows that, under the irradiation of low energy and low fluence ions, the contribution of He in clusters is negligible. The total He retention is thus dominated by the competing absorption of GBs and dislocations, that is, changing from the dislocation-based to grain boundary-based retention with decreasing grain size. H retention also presents the same behavior. In view of these grain size-related behaviors of H/He retention in W, it is suggested that coarse-grained crystals should be selected for W-based PFMs in practice. read less X. Wang et al., “Ductile-to-brittle transition and materials’ resistance to amorphization by irradiation damage,” RSC Advances. 2016. link Times cited: 11 Abstract: By summarizing over seven hundred elastic constants of mater… read more Abstract: By summarizing over seven hundred elastic constants of materials with various crystal structures, we have found that the so-called ductile-to-brittle transition originates from the bonding type transition. This can be reflected well by a universal linear relation between Cauchy pressure/bulk modulus (CP/B) and shear modulus/bulk modulus (G/B). In general, G/B of a material will gradually decrease with increasing pressure and temperature, while a significant change in G/B against increasing temperature often corresponds to a certain phase transition, such as magnetic transition, spin flipping, structural phase transition and so on. The present work suggests that the value of G/B for materials can serve as an indicator of bonding type. Importantly, this linear relation is robust for materials under temperature, pressure and with defects. Here we propose that damage tolerance properties can be experimentally measured from the elastic constants of a given material. It is suggested that a material with a value of G/B that varies little with temperature, pressure and defect concentration, potentially exhibits high damage tolerance. These observations shed light on the ductile-to-brittle transition. They may provide a potential tool towards the design of materials, particularly under extreme conditions. read less P. E. Barnard, J. Terblans, and H. Swart, “Surface orientation dependence of the activation energy of S diffusion in bcc Fe,” Applied Surface Science. 2015. link Times cited: 8 Y. Jirásková, J. Buršík, I. Turek, J. Čížek, and I. Procházka, “Structural and magnetic relaxations of mechanically alloyed Fe–Mo,” Journal of Physics D: Applied Physics. 2014. link Times cited: 0 Abstract: The Fe–Mo sample mechanically alloyed for 250 h under air at… read more Abstract: The Fe–Mo sample mechanically alloyed for 250 h under air atmosphere was exposed to a series of isothermal and isochronal treatments with the aim to follow changes in the structure and magnetic properties regarding relaxations of strains and defects and stability of chemical composition. For this purpose x-ray diffraction, positron annihilation, scanning and transmission electron microscopy, and Mössbauer spectrometry were applied and supplemented by magnetic measurements. The temperatures for the magnetic studies were selected from the thermomagnetic curve of the as-prepared sample. The time interval of isothermal treatments was chosen from 0–300 min. The Mo content in the bcc-Fe(Mo) phase has substantially exceeded the equilibrium solubility limit but it has been found to decrease under the thermal treatment which was reflected by decreasing lattice parameters. The small crystallite size of approximately 10 nm in the initial state starts to grow only after a certain amount of strains induced by severe deformation, due to mechanical alloying being released. This was also reflected in the magnetic parameters. From their time dependences at selected temperatures the characteristic relaxation times were obtained and used for a calculation of the activation enthalpy of relaxation processes. read less Q. Zhang and J.-C. Zhao, “Impurity and interdiffusion coefficients of the Cr–X (X = Co, Fe, Mo, Nb, Ni, Pd, Pt, Ta) binary systems,” Journal of Alloys and Compounds. 2014. link Times cited: 29 M. A. Karolewski, R. Cavell, R. Gordon, C. Glover, M. Cheah, and M. Ridgway, “Predicting XAFS scattering path cumulants and XAFS spectra for metals (Cu, Ni, Fe, Ti, Au) using molecular dynamics simulations.,” Journal of synchrotron radiation. 2013. link Times cited: 5 Abstract: The ability of molecular dynamics (MD) simulations to suppor… read more Abstract: The ability of molecular dynamics (MD) simulations to support the analysis of X-ray absorption fine-structure (XAFS) data for metals is evaluated. The low-order cumulants (ΔR, σ(2), C3) for XAFS scattering paths are calculated for the metals Cu, Ni, Fe, Ti and Au at 300 K using 28 interatomic potentials of the embedded-atom method type. The MD cumulant predictions were evaluated within a cumulant expansion XAFS fitting model, using global (path-independent) scaling factors. Direct simulations of the corresponding XAFS spectra, χ(R), are also performed using MD configurational data in combination with the FEFF ab initio code. The cumulant scaling parameters compensate for differences between the real and effective scattering path distributions, and for any errors that might exist in the MD predictions and in the experimental data. The fitted value of ΔR is susceptible to experimental errors and inadvertent lattice thermal expansion in the simulation crystallites. The unadjusted predictions of σ(2) vary in accuracy, but do not show a consistent bias for any metal except Au, for which all potentials overestimate σ(2). The unadjusted C3 predictions produced by different potentials display only order-of-magnitude consistency. The accuracy of direct simulations of χ(R) for a given metal varies among the different potentials. For each of the metals Cu, Ni, Fe and Ti, one or more of the tested potentials was found to provide a reasonable simulation of χ(R). However, none of the potentials tested for Au was sufficiently accurate for this purpose. read less Y. Li, W. Zhou, L.-F. Huang, Z. Zeng, and X. Ju, “Cluster dynamics modeling of accumulation and diffusion of helium in neutron irradiated tungsten,” Journal of Nuclear Materials. 2012. link Times cited: 31 Y. Ouyang et al., “Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation,” Physica B-condensed Matter. 2012. link Times cited: 31 Y. Li, W. H. Zhou, R. Ning, L.-F. Huang, Z. Zeng, and X. Ju, “A Cluster Dynamics Model For Accumulation Of Helium In Tungsten Under Helium Ions And Neutron Irradiation,” Communications in Computational Physics. 2012. link Times cited: 41 Abstract: A cluster dynamics model based on rate theory has been devel… read more Abstract: A cluster dynamics model based on rate theory has been developed to describe the accumulation and diffusion processes of helium in tungsten under helium implantation alone or synergistic irradiation with neutron, by involving different types of objects, adopting up-to-date parameters and complex reaction processes as well as considering the diffusion process along with depth. The calculated results under different conditions are in good agreement with experiments much well. The model describes the behavior of helium in tungsten within 2D space of defect type/size and depth on different ions incident conditions (energies and fluences) and material conditions (system temperature and existent sinks), by including the synergistic effect of helium-neutron irradiations and the influence of inherent sinks (dislocation lines and grain boundaries). The model, coded as IRadMat, would be universally applicable to the evolution of defects for ions/neutron irradiated on plasma-facing materials. read less A. Bayazitov, R. Murzaev, and Y. V. Bebikhov, “Effect of interatomic potentials on dynamics of supersonic 2-crowdions in tungsten,” MATHEMATICS EDUCATION AND LEARNING. 2022. link Times cited: 2 B. Beeler, C. Deo, M. Baskes, and M. Okuniewski, “Atomistic Investigations of Intrinsic and Extrinsic Point Defects in bcc Uranium.” 2013. link Times cited: 6 I. V. Kosarev, S. A. Shcherbinin, A. Kistanov, R. Babicheva, E. Korznikova, and S. V. Dmitriev, “An approach to evaluate the accuracy of interatomic potentials as applied to tungsten,” Computational Materials Science. 2024. link Times cited: 1 S. S. M. N. Souq, F. A. Ghasemi, and M. M. S. Fakhrabadi, “Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires,” Computational Materials Science. 2022. link Times cited: 0 A. Kotri, Y. Belkassmi, M. Gounzari, Y. Lachtioui, B. Boughazi, and M. Sahal, “Atomistic insights into the effect of cooling rates on the structural and mechanical properties of Vanadium monatomic metallic glass,” Chinese Journal of Physics. 2022. link Times cited: 7 R. Wang et al., “Classical and machine learning interatomic potentials for BCC vanadium,” Physical Review Materials. 2022. link Times cited: 3 Abstract: BCC transition metals (TMs) exhibit complex temperature and … read more Abstract: BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited capability in modelling defect properties such as the screw dislocation core structures and Peierls barriers in the BCC structure. Machine learning (ML) potentials, trained on DFT-based datasets, have shown some successes in reproducing dislocation core properties. However, in group VB TMs, the most widely-used DFT functionals produce erroneous shear moduli C 44 which are undesirably transferred to machine-learning interatomic potentials, leaving current ML approaches unsuitable for this important class of metals and alloys. Here, we develop two interatomic potentials for BCC vanadium (V) based on (i) an extension of the partial electron density and screening parameter in the classical semi-empirical modiﬁed embedded-atom method (XMEAM-V) and (ii) a recent hybrid descriptor in the ML Deep Potential framework (DP-HYB-V). We describe distinct features in these two disparate approaches, including their dataset generation, training procedure, weakness and strength in modelling lattice and defect properties in BCC V. Both XMEAM-V and DP-HYB-V reproduce a broad range of defect properties (vacancy, self-interstitials, surface, dislocation) relevant to plastic deformation and fracture. In particular, XMEAM-V reproduces nearly all mechanical and thermodynamic properties at DFT accuracies and with C 44 near experimental value. XMEAM-V also naturally exhibits the anomalous slip at 77 K widely observed in group VB and VIB TMs and outperforms all existing, publically available interatomic potentials for V. The XMEAM thus provides a practical path to developing accurate and efﬁcient interatomic potentials for nonmagnetic BCC TMs and possibly multi-principal element TM alloys. read less Y. Lei et al., “An Embedded-Atom Method Potential for studying the properties of Fe-Pb solid-liquid interface,” Journal of Nuclear Materials. 2022. link Times cited: 1 L. Zhang, G. Csányi, E. Giessen, and F. Maresca, “Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential,” npj Computational Materials. 2022. link Times cited: 3 Q. Ye et al., “Theoretical development and experimental validation on the measurement of temperature by extended X-ray absorption fine structure.,” Journal of synchrotron radiation. 2020. link Times cited: 1 Abstract: A systematic investigation on the theoretical framework of t… read more Abstract: A systematic investigation on the theoretical framework of the ultra-fast measurement of temperature by extended X-ray absorption fine structure (EXAFS) applied in laser-driven-compression experiments has been carried out and a new temperature measurement scheme based on the EXAFS cumulant expansion analysis and anharmonic correlated Debye model has been advanced. By considering the anharmonic effect of thermal vibration and avoiding the employment of the empirical model as well as parameters which have large inherent uncertainties in the temperature determination, this new scheme is theoretically more accurate than traditional ones. Then the performance of the new measurement scheme and traditional methods were validated on a synchrotron radiation platform by temperature-dependent EXAFS (TDEXAFS) experiments on Au, Fe, V and Ti; the results showed that the new scheme could provide the most accurate measured temperatures with much lower uncertainties. This accurate scheme gives a firmer physical ground to the EXAFS temperature measurement technique and can expect to be applied in laser-driven compression experiments and promote the development of matter state research at extreme conditions. read less A. Lipnitskii and V. Saveliev, “Development of n-body expansion interatomic potentials and its application for V,” Computational Materials Science. 2016. link Times cited: 20 B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 M. Çeltek and V. Güder, “Sıvı Vanadyumun Kristalizasyon Sürecine Soğutma Oranı Etkisinin Moleküler Dinamik Benzetim Metodu ile İncelenmesi,” Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2020. link Times cited: 1 Abstract: The microstructural changes of vanadium in the heating and c… read more Abstract: The microstructural changes of vanadium in the heating and cooling processes and the effects of the cooling rate on the crystallization process were investigated by the molecular dynamics simulations method using the embedded atom method. The effect of the cooling rate was investigated using eight different cooling rates (Q=0.05-10 K/ps), and the results were analyzed and discussed in detail using the pair distribution function, Honeycutt-Andersen and Voronoi tessellation analysis methods. It was observed that the pair distribution function and structure factor calculated around the melting point were consistent with the experimental results. Starting from the crystallization temperature point for slower cooling rates, there was a sudden and sharp increase in the number of 1441 and 1661 bounded pairs and clusters representing the ideal bcc crystal structure. It was observed that the distributions of these bonded pairs and clusters at lower temperatures were nearly overlapping with the results obtained during the heating process. These results are clear evidence that the system transition from liquid to ideal bcc crystal structure for slow cooling rates. When the system was cooled faster, it was observed that it formed in other crystal clusters besides bcc clusters. read less D. Dragoni, D. Ceresoli, and N. Marzari, “Vibrational and thermoelastic properties of bcc iron from selected EAM potentials,” Computational Materials Science. 2016. link Times cited: 7 T. Lee, M. Baskes, S. Valone, and J. Doll, “Atomistic modeling of thermodynamic equilibrium and polymorphism of iron,” Journal of Physics: Condensed Matter. 2012. link Times cited: 52 Abstract: We develop two new modified embedded-atom method (MEAM) pote… read more Abstract: We develop two new modified embedded-atom method (MEAM) potentials for elemental iron, intended to reproduce the experimental phase stability with respect to both temperature and pressure. These simple interatomic potentials are fitted to a wide variety of material properties of bcc iron in close agreement with experiments. Numerous defect properties of bcc iron and bulk properties of the two close-packed structures calculated with these models are in reasonable agreement with the available first-principles calculations and experiments. Performance at finite temperatures of these models has also been examined using Monte Carlo simulations. We attempt to reproduce the experimental iron polymorphism at finite temperature by means of free energy computations, similar to the procedure previously pursued by Müller et al (2007 J. Phys.: Condens. Matter 19 326220), and re-examine the adequacy of the conclusion drawn in the study by addressing two critical aspects missing in their analysis: (i) the stability of the hcp structure relative to the bcc and fcc structures and (ii) the compatibility between the temperature and pressure dependences of the phase stability. Using two MEAM potentials, we are able to represent all of the observed structural phase transitions in iron. We discuss that the correct reproductions of the phase stability among three crystal structures of iron with respect to both temperature and pressure are incompatible with each other due to the lack of magnetic effects in this class of empirical interatomic potential models. The MEAM potentials developed in this study correctly predict, in the bcc structure, the self-interstitial in the 〈110〉 orientation to be the most stable configuration, and the screw dislocation to have a non-degenerate core structure, in contrast to many embedded-atom method potentials for bcc iron in the literature. read less
Funding	Funder: Swedish Research Council

Short KIM ID The unique KIM identifier code.	MO_670013535154_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.	EAM_Dynamo_Olsson_2009_W__MO_670013535154_000
DOI	10.25950/93ead537 https://doi.org/10.25950/93ead537 https://commons.datacite.org/doi.org/10.25950/93ead537
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.2
Potential Type	eam

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 5.64575e-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
N/A Unable to perform verification check due to an error.	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
P All threads give identical results for tested case. Model appears to be thread-safe.	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
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; 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.

Species: W

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: W

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.

Species: W

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.

Species: W

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: W

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.

Species: W

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.

Species: W

Cubic Crystal Basic Properties Table

Species: W

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

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 W v004	view	8633
Cohesive energy versus lattice constant curve for diamond W v004	view	9939
Cohesive energy versus lattice constant curve for fcc W v004	view	8564
Cohesive energy versus lattice constant curve for sc W v004	view	7887

DislocationCoreEnergyCubic__TD_452950666597_002

Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v002

Creators:
Contributor: qyc081025
Publication Year: 2023
DOI: https://doi.org/10.25950/ebecf626

This Test Driver computes the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. First, it generates several periodic atomistic supercells containing a dislocation dipole. 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. The supercell is increased in size until the disolcation core energy converges. Finally, after checking the independence of the results from the simulation cell geometry, the dislocation core energies are determined for each dislocation core radius.

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)
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 0] v000	view	1456502
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 1] v000	view	2906905
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 3] v000	view	22799285
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 4] v000	view	5377683
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 5] v000	view	11231202
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 6] v000	view	7713590
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 7] v000	view	36318386
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, -2] v000	view	5330051
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 3] v000	view	8212173
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 5] v000	view	27178186
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, -1] v000	view	36118450
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, -3] v000	view	11982156

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) 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 W at zero temperature v006	view	35269
Elastic constants for fcc W at zero temperature v006	view	5665
Elastic constants for sc W at zero temperature v006	view	14521

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 W in AFLOW crystal prototype A_cF4_225_a v002	view	91731
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cI2_229_a v002	view	57600
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cP8_223_ac v002	view	56689

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

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 W v007	view	5889
Equilibrium zero-temperature lattice constant for diamond W v007	view	5404
Equilibrium zero-temperature lattice constant for fcc W v007	view	7305
Equilibrium zero-temperature lattice constant for sc W v007	view	4845

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

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 lattice constants for hcp W v005		view	60791

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

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)
Linear thermal expansion coefficient of bcc W at 293.15 K under a pressure of 0 MPa v002		view	248027

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]

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)
Broken-bond fit of high-symmetry surface energies in bcc W v004		view	64788

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

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)
Monovacancy formation energy and relaxation volume for bcc W		view	197008

VacancyFormationMigration__TD_554849987965_001

Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

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)
Vacancy formation and migration energy for bcc W		view	871740

Errors

DislocationCoreEnergyCubic__TD_452950666597_002

Test	Error Categories	Link to Error page
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [0, 0, 1] v000	other	view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 2] v000	other	view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, -1] v000	other	view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 1] v000	other	view

ElasticConstantsCubic__TD_011862047401_006

Test	Error Categories	Link to Error page
Elastic constants for diamond W at zero temperature v001	other	view

ElasticConstantsHexagonal__TD_612503193866_004

Test	Error Categories	Link to Error page
Elastic constants for hcp W at zero temperature v004	other	view

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

Test	Error Categories	Link to Error page
Broken-bond fit of high-symmetry surface energies in bcc W v004	other	view

Files

CMakeLists.txt
LICENSE
W_Olsson_CMS2009.eam.alloy
kimprovenance.edn
kimspec.edn

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EAM_Dynamo_Olsson_2009_W__MO_670013535154_000.txz	Tar+XZ	Linux and OS X archive
EAM_Dynamo_Olsson_2009_W__MO_670013535154_000.zip	Zip	Windows archive

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This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_005 appear below.

EAM_Dynamo__MD_120291908751_005.txz	Tar+XZ	Linux and OS X archive
EAM_Dynamo__MD_120291908751_005.zip	Zip	Windows archive

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EAM_Dynamo_Olsson_2009_W__MO_670013535154_000

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

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