MEAM Potential for the Fe-Ti system developed by Sa and Lee (2008) v002

Inyoung Sa; Byeong-Joo Lee

doi:10.25950/8da6e232

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MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002

Interatomic potential for Iron (Fe), Titanium (Ti).
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Title A single sentence description.	MEAM Potential for the Fe-Ti system developed by Sa and Lee (2008) v002
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.	A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtain interatomic potential for Fe–Ti system based on the previously developed potentials for pure Fe and Ti. The present potentials generally reproduce the fundamental physical properties of the Fe–Ti system accurately. The potential can be easily combined with already-developed MEAM potentials for binary carbide or nitride systems and can be used to describe Fe–(Ti,Nb)–(C,N) multicomponent systems.
Species The supported atomic species.	Fe, Ti
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	http://cmse.postech.ac.kr/home_2nnmeam

Contributor	Hyo-Sun Jang
Maintainer	Hyo-Sun Jang
Developer	Inyoung Sa Byeong-Joo Lee
Published on KIM	2023
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Sa I, Lee B-J. Modified embedded-atom method interatomic potentials for the Fe–Nb and Fe–Ti binary systems. Scripta Materialia. 2008;59(6):595–8. doi:10.1016/j.scriptamat.2008.05.007 — (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] Sa I, Lee B-J. MEAM Potential for the Fe-Ti system developed by Sa and Lee (2008) v002. OpenKIM; 2023. doi:10.25950/8da6e232 [3] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52 [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. 46 Citations (34 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 . 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. Mohammadzadeh and R. Mohammadzadeh, “Effect of interstitial and substitution alloying elements on the intrinsic stacking fault energy of nanocrystalline fcc-iron by atomistic simulation study,” Applied Physics A. 2017. link Times cited: 13 A. Agrawal, S. Bakhtiari, R. Mirzaeifar, D. Jiang, H. Yang, and Y. Liu, “A comparative study of the amorphization of NiTi-B2 structure by anti-site defects,” Journal of Alloys and Compounds. 2024. link Times cited: 0 J. Chen, J. Nokelainen, B. Barbiellini, and H. K. Yeddu, “Nanoscale phenomena during wetting of copper on nickel-based superalloy: A molecular dynamics study,” Computational Materials Science. 2023. link Times cited: 0 M. Muralles, J. T. Oh, and Z. Chen, “Modified embedded atom method interatomic potentials for the Fe-Al, Fe-Cu, Fe-Nb, Fe-W, and Co-Nb binary alloys,” Computational Materials Science. 2023. link Times cited: 0 J. Li, S. Yang, L. Dong, J. Zhang, Z. Zheng, and J. Liu, “Effect of crystal orientation on the nanoindentation deformation behavior of TiN coating based on molecular dynamics,” Surface and Coatings Technology. 2023. link Times cited: 0 C. Gu, S. Zeng, W. Peng, G. You, J. Zhao, and Y. Wang, “Molecular Dynamic Simulation and Experiment Validation on the Diffusion Behavior of Diffusion Welded Fe-Ti by Hot Isostatic Pressing Process,” Materials. 2023. link Times cited: 0 Abstract: A reliable bonding interface between steel and Ti alloy is r… read more Abstract: A reliable bonding interface between steel and Ti alloy is required for producing a steel/Ti bimetal composite. In this study, molecular dynamic simulations and diffusion welding experiments using the hot isostatic pressing process were conducted to study the atomic diffusion at the Fe-Ti interface. The simulation results indicate that the diffusion layer thickness is thinner in single crystals compared to polycrystals at the same temperature. This difference may be explained by polycrystals having grain boundaries, which increase atomic disorder and facilitate diffusion. The radial distribution function (RDF) curves for Fe-Fe and Ti-Ti exhibit a similar pattern over time, with a main peak indicating the highest atom density within a specific radius range and relatively strong binding between the central atoms and their nearest neighbors. The observed changes in the diffusion coefficient with temperature in the simulations align well with the experimental results. This study enhances the understanding of Fe-Ti interface diffusion mechanism and provides valuable insights for broader applications of steel/Ti bimetal composites. read less A. Dmitriev and A. Nikonov, “Molecular-Dynamic Study of the Interfacial Zone of Dissimilar Metals Under Compression and Shear,” Russian Physics Journal. 2023. link Times cited: 0 K. Wang et al., “Effects of interlayer bias voltage on the mechanical properties of tetrahedral amorphous carbon films,” Vacuum. 2022. link Times cited: 1 G. Xiang, X. Luo, T. Cao, A. Zhang, and H. Yu, “Atomic Diffusion and Crystal Structure Evolution at the Fe-Ti Interface: Molecular Dynamics Simulations,” Materials. 2022. link Times cited: 4 Abstract: The diffusion bonding method is one of the most essential ma… read more Abstract: The diffusion bonding method is one of the most essential manufacturing technologies for Ti-steel composite plates. In this paper, the atomic diffusion behavior at the Fe-Ti interface during the bonding process of Ti-steel composite plates is studied using classical diffusion theory and molecular dynamics (MD) simulation. Henceforth, the diffusion mechanism of Fe and Ti atoms at the bonding interface is obtained at the atomic scale. The results show that Fe and Ti atoms diffused deeply into each other during the diffusion process. This behavior consequently increased the thickness of the diffusion layer. Moreover, the diffusion quantity of Fe atoms to the Ti side was much greater than that of Ti atoms to the Fe side. Large plastic deformation and shear strain occurred at the diffusion interface during diffusion. The crystal structure of the diffusion zone was damaged and defects were generated, which was beneficial to the diffusion behavior of the interface atoms. As the diffusion time and temperature increased, the shear strain of the atoms at the interface also increased. Furthermore, there is a relationship between the mutual diffusion coefficient and the temperature. Subsequently, after the diffusion temperature was raised, the mutual diffusion coefficient and atomic disorder (Fe atom and Ti atom) increased accordingly. 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 C. Wang, L. Cheng, X. Sun, X. Zhang, J. Liu, and K. Wu, “First-principle study on the effects of hydrogen in combination with alloy solutes on local mechanical properties of steels,” International Journal of Hydrogen Energy. 2022. link Times cited: 2 H. Xu et al., “The effect of Laves phase on heavy-ion radiation response of Nb-containing FeCrAl alloy for accident-tolerant fuel cladding,” Fundamental Research. 2022. link Times cited: 6 S. Oh, X.-gang Lu, Q. Chen, and B.-J. Lee, “Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2021. link Times cited: 0 S. Chen, Z. Aitken, V. Sorkin, Z. Yu, Z. Wu, and Y.-W. Zhang, “Modified Embedded‐Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals,” Advanced Theory and Simulations. 2021. link Times cited: 3 Abstract: Modified embedded‐atom method (MEAM) potentials have been wi… read more Abstract: Modified embedded‐atom method (MEAM) potentials have been widely used in molecular dynamics (MD) simulations to describe the interatomic interactions in metallic systems. However, conventional MEAM potentials are almost exclusively fit to a limited number of key single‐value properties, limiting the predictability of MD simulations, especially for complex hexagonal‐close‐packed (HCP) metals with multiple slip systems. Here, three MEAM potentials for unary HCP metals (Mg, Co, and Ti) are fit to conventional target properties, as well as continuous‐energy curves and their gradients obtained from density‐functional theory calculations. These targets include the lattice parameters, cohesive energy, elastic constants, and surface energies as well as the cohesive energy curve, basal plane decohesion energy curve, and generalized stacking fault energy curves for basal, prismatic, pyramidal I, and pyramidal II planes. These interatomic potentials demonstrate excellent reproduction of relevant properties and enable accurate MD simulations of volumetric and plastic deformations, as well as fracture in Mg, Co, and Ti HCP metals. Importantly, the interatomic potentials demonstrate better performance than all existing EAM/MEAM potentials readily available from the literature. read less Z. Li, L. Yun, W. Ma, Y. Zhang, and C. Wang, “Preparation of high-purity TiSi2 and eutectic Si–Ti alloy by separation of Si–Ti alloy for clean utilization of Ti-bearing blast furnace slag,” Separation and Purification Technology. 2021. link Times cited: 14 M. Kriegel, J. Fels, and F. Stein, “Fe-Nb-Ti Ternary Phase Diagram Evaluation,” MSI Eureka. 2019. link Times cited: 3 L. Dreval et al., “Fe-Nb-V Ternary Phase Diagram Evaluation,” MSI Eureka. 2019. link Times cited: 0 S. A. Etesami, M. Baskes, M. Laradji, and E. Asadi, “Thermodynamics of solid Sn and Pb Sn liquid mixtures using molecular dynamics simulations,” Acta Materialia. 2018. link Times cited: 21 H. Hao and D. Lau, “Atomistic modeling of metallic thin films by modified embedded atom method,” Applied Surface Science. 2017. link Times cited: 24 C.-jun Wu, B.-J. Lee, and X. Su, “Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2017. link Times cited: 60 M. Mohammadzadeh and R. Mohammadzadeh, “WITHDRAWN: Molecular dynamics study on the effect of interstitial and substitutional alloying elements on stacking fault energies of fcc iron,” Physica B-condensed Matter. 2016. link Times cited: 0 A. P. Moore, B. Beeler, C. Deo, M. Baskes, and M. Okuniewski, “Atomistic modeling of high temperature uranium–zirconium alloy structure and thermodynamics,” Journal of Nuclear Materials. 2015. link Times cited: 41 N. Bochvar, T. Dobatkina, N. Kolchugina, and V. Tomashik, “Fe-Nb Binary Phase Diagram Evaluation,” MSI Eureka. 2015. link Times cited: 0 W. Dong, Z. Chen, and B.-J. Lee, “Modified embedded-atom interatomic potential for Co–W and Al–W systems,” Transactions of Nonferrous Metals Society of China. 2015. link Times cited: 9 H. Askari, H. Zbib, and X. Sun, “Multiscale Modeling of Inclusions and Precipitation Hardening in Metal Matrix Composites: Application to Advanced High-Strength Steels,” Journal of Nanomechanics and Micromechanics. 2013. link Times cited: 18 Abstract: AbstractThe strengthening effect of precipitates in metals i… read more Abstract: AbstractThe strengthening effect of precipitates in metals is investigated within a multiscale approach that utilizes models of various length scales; namely, molecular mechanics (MM), discrete dislocation dynamics (DD), and an equivalent inclusion method (EIM). In particular, precipitates are modeled as particles whose stress fields interact with dislocations. The stress field resulting from the elastic mismatch between the particles and the matrix is accounted for by using the EIM, whereas the MM method is employed to develop rules for the DD method for short range interactions between a single dislocation and an inclusion. The DD method is used to predict the strength of the composite structure resulting from the interaction between ensembles of dislocations and particles. As an application to this method, the mechanical behavior of advanced high strength steel is investigated and the results are compared to the experimental data published in previous studies. The results show that the finely dispersiv... read less R. Konieczny, R. Idczak, and J. Chojcan, “Mössbauer studies of interactions between titanium atoms dissolved in iron,” Hyperfine Interactions. 2013. link Times cited: 8 R. Konieczny, R. Idczak, and J. Chojcan, “Mössbauer studies of interactions between titanium atoms dissolved in iron,” Hyperfine Interactions. 2012. link Times cited: 0 O. Coreño-Alonso and J. Coreño-Alonso, “Dependence of volume changes during solid solution formation and of volume size factor on solute volume, group number and crystalline structure,” Intermetallics. 2012. link Times cited: 2 B.-J. Lee, W. Ko, H.-K. Kim, and E.-H. Kim, “The modified embedded-atom method interatomic potentials and recent progress in atomistic simulations,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2010. link Times cited: 137 Y.-M. Kim, N. Kim, and B.-J. Lee, “Atomistic Modeling of pure Mg and Mg―Al systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2009. link Times cited: 119 H.-K. Kim, W. Jung, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems,” Acta Materialia. 2008. link Times cited: 121 A. Nikonov and A. I. Dmitriev, “Molecular-dynamic calculation of the interaction parameters of meso-scale particles of dissimilar metals,” PHYSICAL MESOMECHANICS OF CONDENSED MATTER: Physical Principles of Multiscale Structure Formation and the Mechanisms of Nonlinear Behavior: MESO2022. 2023. link Times cited: 0 Y.-M. Kim, Y.-H. Shin, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for pure Mn and the Fe–Mn system,” Acta Materialia. 2009. link Times cited: 64 X. Wang, C. Chow, and D. Lau, “A Review on Modeling Techniques of Cementitious Materials under Different Length Scales: Development and Future Prospects,” Advanced Theory and Simulations. 2019. link Times cited: 26 Abstract: Modeling can provide guidelines for improving the mechanical… read more Abstract: Modeling can provide guidelines for improving the mechanical properties, durability, and sustainability of concrete, which is the most important and widely used construction material in today's world. This review aims to summarize the modeling of cementitious materials from the historical perspective. The development of macroscopic constitutive models and computational methods for concrete at macro‐scale is presented first. However, the existing macroscopic models are insufficient to explain fundamentally the deformation and failure of concrete. In order to understand the atomic interaction that governs the material behavior, molecular dynamics (MD) simulations should be adopted in order to understand the fundamental deformation mechanisms of cement, fiber‐reinforced polymers (FRP), and related systems. Coupled with the development of nano‐scale modeling, multi‐scale modeling is introduced in order to build linkage between nano‐scale and macro‐scale models. This paper provides a clear understanding of the limitations and potentials of different modeling methods, as well as the development trend of cementitious materials. The future prospect of the nano‐engineering approach is illustrated so as to inspire the improvement of construction materials. Additionally, the key challenges associated with cementitious material modeling are discussed. read less J. Kundu, A. Chakraborty, and S. Kundu, “Bonding pressure effects on characteristics of microstructure, mechanical properties, and mass diffusivity of Ti-6Al-4V and TiAlNb diffusion-bonded joints,” Welding in the World. 2020. link Times cited: 3 D. Hong, W. Zeng, Y. Su, F.-sheng Liu, B. Tang, and Q.-jun Liu, “The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations,” physica status solidi (b). 2019. link Times cited: 0 Abstract: Herein, first‐principles calculations with density functiona… read more Abstract: Herein, first‐principles calculations with density functional theory are used to investigate the structural, mechanical, and electronic properties of Fe–Si–Ti alloys, aiming to study the effects of Si and Fe in titanium alloys. The calculated lattice parameters are in good agreement with previous data. Alloying with Si/Fe can produce more brittle/ductile materials, due to the weaker/stronger metallic bonds. Furthermore, the effect of alloying with Si and Fe on the anisotropic properties is negligible. The increasing range of Debye temperatures by alloying with Si is greater than that by alloying with Fe. The capacity of Si to enhance the interatomic bonding force is greater than that of Fe due to the stronger covalent bonds. Similarly, the charge density reflects that the capacity of Si to enhance the interatomic bonding force is better than that of Fe for titanium alloys. In addition, the metallic conductivity of these alloys is verified, with there being no gaps at the Fermi level. The localization of electrons in the SiTi alloy is observed to be relatively strong around the Fermi level. In addition, the amplitude of the top of the valence band and the bottom of the conduction band is smooth, showing great effective mass. read less D. Dickel, C. Barrett, R. Cariño, M. Baskes, and M. Horstemeyer, “Mechanical instabilities in the modeling of phase transitions of titanium,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 16 Abstract: In this paper, we demonstrate that previously observed β to … read more Abstract: In this paper, we demonstrate that previously observed β to α transitions for titanium interatomic potentials available in the literature arose from a mechanical instability and thus the potentials underestimated the correct thermodynamic phase transition temperature by hundreds of degrees. Using a relative free energy method for the two phases to calculate the true transition temperature, we present a new modified embedded atom method potential for titanium that shows a transition temperature of 1155 ± 2 K in excellent agreement with the experimentally observed transition. This free energy approach avoids the problems of irreversibility which occur when one relies on direct observation of the phase transition in molecular dynamics simulation. Other transformation mechanisms in addition to the mechanical instability are also considered. Finally, the new potential predicts the proper c-axis plastic twinning for titanium under compression making it the only potential that correctly predicts the phase transition temperature and the plastic behavior of α Ti. read less H. Hao and D. Lau, “Evolution of Interfacial Structure and Stress Induced by Interfacial Lattice Mismatch in Layered Metallic Nanocomposites,” Advanced Theory and Simulations. 2018. link Times cited: 8 Abstract: The interfacial structure directly affects the intrinsic res… read more Abstract: The interfacial structure directly affects the intrinsic residual stress caused by the interfacial lattice mismatch in layered metallic composites. This stress plays a dominant role in the mechanical, optical, magnetic, and thermal properties of nanocomposites. Here, the interfacial structure evolution and atomistic origin of intrinsic residual stress are figured out through the in situ characterization of atom arrangement and rearrangement in layered metallic nanocomposites with different interfacial misfit by using an atomistic approach. It is found that with the increment of the interfacial misfit, the interface roughens while the intrinsic residual stress increases and then reduces. The film structure dominates the evolution of interfacial structure and intrinsic residual stress when the interfacial misfit is low, whereas the effect of substrate structure on the interface and the stress is as important as the film structure with the increase of the interfacial misfit. The work demonstrates how the film structures affect the interfacial structure and intrinsic stress in layered metallic nanocomposites. Both the film and substrate structures should be taken into consideration to design layered composites with excellent properties. read less T. Prasanthi, C. Sudha, and S. Saroja, “Molecular Dynamics Simulation of Diffusion of Fe in HCP Ti Lattice,” Transactions of the Indian Institute of Metals. 2018. link Times cited: 2 D. Lin, S. S. Wang, D. Peng, M. Li, and X. D. Hui, “An n-body potential for a Zr–Nb system based on the embedded-atom method,” Journal of Physics: Condensed Matter. 2013. link Times cited: 49 Abstract: A novel n-body potential for an Zr–Nb system was developed i… read more Abstract: A novel n-body potential for an Zr–Nb system was developed in the framework of the embedded-atom method. All the parameters of the constructed potential have been systematically evaluated by fitting to the ground state properties obtained from experimental measurements and first-principles calculations for pure elements and some alloys. It is shown that most of the static thermodynamics properties for Zr and Nb can be well reproduced by using the present potential. Some calculation results based on the present model are even closer to the experimental data than those based on previous potential models. The ground state properties of hypothetical Zr–Nb alloys were also calculated and found to be in agreement with first-principles calculations. Furthermore, the formation energies of random solid solutions of Zr–Nb with lattices of body centered cubic (bcc) and hexagonal close packed (hcp) type were calculated by fitting the energy–volume relations to Rose’s equation of state. These values were compared with those obtained by first-principles calculations based on special quasirandom structure models and the Miedema-ZSL-07 model (the improved Miedema model proposed by Zhang, Sheng and Liu in 2007). It is indicated that our n-body constructed potential for a Zr–Nb alloy provides an effective description for the interaction between the dissimilar ion interactions for hcp–bcc systems. read less H.-K. Kim, W. Jung, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems,” Journal of Materials Research. 2010. link Times cited: 21 Abstract: Modified embedded-atom method (MEAM) interatomic potentials … read more Abstract: Modified embedded-atom method (MEAM) interatomic potentials for Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems have been developed based on the previously developed MEAM potentials for lower order systems. The potentials reproduce various fundamental physical properties (structural properties, elastic properties, thermal properties, and surface properties) of NbC and NbN, and interfacial energy between bcc Fe and NbC or NbN, in generally good agreement with higher-level calculations or experimental information. The applicability of the present potentials to atomic-level investigations to the precipitation behavior of complex-carbonitrides (Nb,Ti)(C,N) as well as NbC and NbN, and their effects on the mechanical properties of steels are also discussed. read less Y. Mishin, M. Asta, and J. Li, “Atomistic modeling of interfaces and their impact on microstructure and properties,” Acta Materialia. 2010. link Times cited: 418 B.-J. Lee, “A Semi-Empirical Atomistic Approach in Materials Research,” Journal of Phase Equilibria and Diffusion. 2009. link Times cited: 3 E. C. Do, Y.-H. Shin, and B.-J. Lee, “Atomistic modeling of III–V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1−xInxN,” Journal of Physics: Condensed Matter. 2009. link Times cited: 26 Abstract: Modified embedded-atom method (MEAM) interatomic potentials … read more Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Ga–N and In–N binary and Ga–In–N ternary systems have been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1−xInxN ternary nitrides reasonably well. The applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1−xInxN multi-component nitrides during the deposition of constituent element atoms is discussed. read less A. P. Moore, C. Deo, M. Baskes, M. Okuniewski, and D. McDowell, “Understanding the uncertainty of interatomic potentials’ parameters and formalism,” Computational Materials Science. 2017. link Times cited: 17
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_260546967793_002
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.	MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002
DOI	10.25950/8da6e232 https://doi.org/10.25950/8da6e232 https://commons.datacite.org/doi.org/10.25950/8da6e232
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 MEAM_LAMMPS__MD_249792265679_002
Driver	MEAM_LAMMPS__MD_249792265679_002
KIM API Version	2.2
Potential Type	meam

Previous Version	MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_001

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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
N/A Unable to perform verification check due to an error.	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
P No 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
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: Ti

Species: Fe

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: Fe

Species: Ti

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: Fe

Species: Ti

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: Fe

Species: Ti

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: Fe

Species: Ti

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: Fe

Species: Ti

Cubic Crystal Basic Properties Table

Species: Fe

Species: Ti

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 Fe v004	view	7362
Cohesive energy versus lattice constant curve for bcc Ti v004	view	6714
Cohesive energy versus lattice constant curve for diamond Fe v004	view	7730
Cohesive energy versus lattice constant curve for diamond Ti v004	view	7191
Cohesive energy versus lattice constant curve for fcc Fe v004	view	7362
Cohesive energy versus lattice constant curve for fcc Ti v004	view	7215
Cohesive energy versus lattice constant curve for sc Fe v004	view	6783
Cohesive energy versus lattice constant curve for sc Ti v004	view	6326

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	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)
Elastic constants for FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f at zero temperature and pressure v000		view	271779

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 Fe at zero temperature v006	view	21175
Elastic constants for bcc Ti at zero temperature v006	view	20737
Elastic constants for fcc Fe at zero temperature v006	view	23284
Elastic constants for fcc Ti at zero temperature v006	view	21235
Elastic constants for sc Fe at zero temperature v006	view	20310
Elastic constants for sc Ti at zero temperature v006	view	34749

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 FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f v002	view	89449
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v002	view	97763
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v002	view	70968
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v002	view	65669
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v002	view	77375
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v002	view	81424
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v002	view	50370
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v002	view	50136
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v002	view	70178
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype AB2_cF96_227_e_cf v002	view	578557
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype AB_cP2_221_a_b v002	view	96811

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.

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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001	view	33061210
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001	view	56500501
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001	view	40565457

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 Fe v007	view	13473
Equilibrium zero-temperature lattice constant for bcc Ti v007	view	15239
Equilibrium zero-temperature lattice constant for diamond Fe v007	view	21497
Equilibrium zero-temperature lattice constant for diamond Ti v007	view	17522
Equilibrium zero-temperature lattice constant for fcc Fe v007	view	24442
Equilibrium zero-temperature lattice constant for fcc Ti v007	view	16321
Equilibrium zero-temperature lattice constant for sc Fe v007	view	16712
Equilibrium zero-temperature lattice constant for sc Ti v007	view	16049

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 Fe v005		view	154093
Equilibrium lattice constants for hcp Ti v005		view	171020

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 Fe at 293.15 K under a pressure of 0 MPa v002		view	5624918

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 Fe v004		view	117512

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 Fe		view	910833
Monovacancy formation energy and relaxation volume for hcp Ti		view	408815

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 Fe		view	751813
Vacancy formation and migration energy for hcp Ti		view	3626619

Errors

ElasticConstantsCubic__TD_011862047401_006

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

ElasticConstantsHexagonal__TD_612503193866_004

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

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype AB2_cF96_227_e_cf v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype A2B_oC24_63_acg_f v002	other	view
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v002	other	view

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Test	Error Categories	Link to Error page
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001	other	view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001	other	view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001	other	view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001	other	view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001	other	view

LinearThermalExpansionCoeffCubic__TD_522633393614_001

Test	Error Categories	Link to Error page
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001	other	view

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

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

No Driver

Verification Check	Error Categories	Link to Error page
DimerContinuityC1__VC_303890932454_005	other	view
ForcesNumerDeriv__VC_710586816390_003	other	view

Files

CMakeLists.txt
FeTi.meam
LICENSE
elems.meam
kimprovenance.edn
kimspec.edn
library.meam

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MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002.zip	Zip	Windows archive

Download Dependency

This Model requires a Model Driver. Archives for the Model Driver MEAM_LAMMPS__MD_249792265679_002 appear below.

MEAM_LAMMPS__MD_249792265679_002.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS__MD_249792265679_002.zip	Zip	Windows archive

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MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002

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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