LAMMPS BOP potential for the Al-Cu system developed by Zhou, Ward, and Foster (2016) v001

Xiaowang Zhou; Donald K. Ward; Michael E. Foster

doi:10.25950/3758c8eb

Jump to: Tests | Visualizers | Files | Wiki

Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001

Interatomic potential for Aluminum (Al), Copper (Cu).
Use this Potential

Title A single sentence description.	LAMMPS BOP potential for the Al-Cu system developed by Zhou, Ward, and Foster (2016) v001
Description	Al-rich Al1-xCux alloys are important structural materials in the aerospace industry due to their high strength to density ratio. They are also emerging materials for hydrogen containing structures due to their potentially high resistance to hydrogen embrittlement. To enable accurate simulations of the mechanical behavior of Al1-xCux alloys that can guide material improvement, we have developed a high-fidelity analytical bond-order potential (BOP) for the Al-Cu system (the code is publically available in molecular dynamics package LAMMPS). The formalism of the potential is derived from quantum mechanical theories, and the parameters are optimized in an iteration fashion. The iterations begin by fitting properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces. Following the fitting process, crystalline growth of important equilibrium phases is checked through molecular dynamics simulations of vapor deposition. It is demonstrated that this Al-Cu bond-order potential has unique advantages relative to existing literature potentials in reproducing structural and property tends from experiments and quantum-mechanical calculations, and providing good descriptions of melting temperature, defect characteristics, and surface energies. Most importantly, this BOP is the only potential currently available capable of capturing the Al-rich end of the Al-Cu phase diagram. This capability is rigorously verified by the potential's ability to capture the crystalline growth of the ground-state structures for elemental Al and Cu, as well as, the theta and theta' phases of the Al2Cu compound in vapor deposition simulations. HISTORY: Changes in version 001: * Parameter file updated to latest version distributed with LAMMPS in order to correct for missing rows
Species The supported atomic species.	Al, Cu
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	LAMMPS package 30-Jul-2021

Contributor	Ronald E. Miller
Maintainer	Ronald E. Miller
Developer	Xiaowang Zhou Donald K. Ward Michael E. Foster
Published on KIM	2021
How to Cite	This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Zhou XW, Ward DK, Foster ME. An analytical bond-order potential for the aluminum copper binary system. Journal of Alloys and Compounds [Internet]. 2016Sep;680:752–67. Available from: https://doi.org/10.1016/j.jallcom.2016.04.055 doi:10.1016/j.jallcom.2016.04.055 — (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] Zhou X, Ward DK, Foster ME. LAMMPS BOP potential for the Al-Cu system developed by Zhou, Ward, and Foster (2016) v001. OpenKIM; 2021. doi:10.25950/3758c8eb [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 38 Citations (27 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 . X. W. Zhou and S. Foiles, “Uncertainty Quantification and Reduction of Molecular Dynamics Models.” 2017. link Times cited: 9 Abstract: Molecular dynamics (MD) is an important method underlying th… read more Abstract: Molecular dynamics (MD) is an important method underlying the modern field of Computational Materials Science. Without requiring prior knowledge as inputs, MD simulations have been used to study a variety of material problems. However, results of molecular dynamics simulations are often associated with errors as compared with experimental observations. These errors come from a variety of sources, including inac- curacy of interatomic potentials, short length and time scales, idealized problem description and statistical uncertainties of MD simulations themselves. This chapter specifically devotes to the statistical uncertainties of MD simulations. In particular, methods to quantify and reduce such statistical uncertainties are demonstrated using a variety of exemplar cases, including calculations of finite temperature static properties such as lattice constants, cohesive energies, elastic constants, dislocation energies, ther- mal conductivities, surface segregation and calculations of kinetic properties such as diffusion parameters. We also demonstrate that when the statistical uncertainties are reduced to near zero, MD can be used to validate and improve widely used theories. read less M. Abdulrehman, M. Hussein, and I. Marhoon, “Temperature-dependent mechanical properties of Al/Cu nanocomposites under tensile loading via molecular dynamics method,” Curved and Layered Structures. 2022. link Times cited: 2 Abstract: Al-Cu Nanocomposites (NCs) are widely used in industrial app… read more Abstract: Al-Cu Nanocomposites (NCs) are widely used in industrial applications for their high ductility, light weight, excellent thermal conductivity, and low-cost production. The mechanical properties and deformation mechanisms of Metal Matrix NCs (MMNCs) strongly depend on the matrix microstructure and the interface between the matrix and the second phase. The present study relies on Molecular Dynamics (MD) to investigate the effects of temperature on the mechanical properties and elastic and plastic behavior of the Al-Cu NC with single-crystal and polycrystalline matrices. The effects of heating on microstructural defects in the aluminum matrix and the Al/Cu interface were also addressed in the following. It was found that the density of defects such as dislocations and stacking fault areas are much higher in samples with polycrystalline matrices than those with single-crystal ones. Further, by triggering thermally activated mechanisms, increasing the temperature reduces the density of crystal defects. Heating also facilitates atomic migration and compromises the yield strength and the elastic modulus as a result of the increased energy of atoms in the grain boundaries and in the Al-Cu interface. The results showed that the flow stress decreased in all samples by increasing the temperature, making them less resistant to the plastic deformation. read less Y. Chen, A. Wang, Z. Guo, and J. Xie, “Molecular dynamics study of deformation mechanism of interfacial microzone of Cu/Al2Cu/Al composites under tension,” Nanotechnology Reviews. 2022. link Times cited: 5 Abstract: The micromechanical behavior of an Al/Al2Cu/Cu multilayer wi… read more Abstract: The micromechanical behavior of an Al/Al2Cu/Cu multilayer with characteristic crystal orientation during uniaxial tensile deformation was investigated by molecular dynamics. The simulation results showed that under tensile loading, the dislocation nucleates at the Cu/Al2Cu heterogeneous interface and moves toward the Cu layer along the {111} crystal plane. The deformation mechanism is intralayer confinement slip. As the dislocations proliferated, interactions between them occurred; resulting in the formation of insertion stacking faults and deformation twins in the Cu and Al layers. However, no dislocation lines were generated in the Al2Cu layer during tensile deformation. As the load increased, the stress concentration at the Al2Cu/Al interface led to the fracture of the complex. In addition, the microplastic deformation mechanism and mechanical properties of Al/Al2Cu/Cu composites at different temperatures and strain rates were significantly different. These results revealed the microdeformation mechanism of laminated composites containing brittle phases. read less T. Pinomaa et al., “Multiscale analysis of crystalline defect formation in rapid solidification of pure aluminium and aluminium–copper alloys,” Philosophical transactions. Series A, Mathematical, physical, and engineering sciences. 2021. link Times cited: 6 Abstract: Rapid solidification leads to unique microstructural feature… read more Abstract: Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline orientation. As these defects critically affect the material’s mechanical properties and performance features, it is important to understand the defect formation mechanisms, and how they depend on the solidification conditions and alloying. To illuminate the formation mechanisms of the rapid solidification induced crystalline defects, we conduct a multiscale modelling analysis consisting of bond-order potential-based molecular dynamics (MD), phase field crystal-based amplitude expansion simulations, and sequentially coupled phase field–crystal plasticity simulations. The resulting dislocation densities are quantified and compared to past experiments. The atomistic approaches (MD, PFC) can be used to calibrate continuum level crystal plasticity models, and the framework adds mechanistic insights arising from the multiscale analysis. This article is part of the theme issue ‘Transport phenomena in complex systems (part 2)’. read less S. Ono, “Dynamical stability of two-dimensional metals in the periodic table,” Physical Review B. 2020. link Times cited: 20 Abstract: We study the dynamical stability of two-dimensional (2D) met… read more Abstract: We study the dynamical stability of two-dimensional (2D) metals from Li to Pb in the periodic table. Using a first-principles approach, we calculate the phonon band structure of 2D metals that have planar hexagonal (HX), buckled honeycomb (bHC), and buckled square (bSQ) lattice structures. The bHC and bSQ are dynamically stable structures for most transition metals, whereas the HX and bHC are dynamically stable structures for alkali earth and noble metals. Thin films thicker than bHC and bSQ are dynamically stable for group 5 elements and indium. We demonstrate that the trend in the dynamical stability of 2D metals is correlated with that of three-dimensional (3D) metals. This provides design principles of ordered alloys: 2D metals are building blocks for constructing 3D alloys, where the similarity regarding the dynamical stability of different 2D metals is important for creating dynamically stable alloys. read less M. Yousefi, “Large-Scale Multiscale Modeling of Phase Transformation in Nanocrystalline Materials: Atomistic and Phase-Field Methods,” arXiv: Materials Science. 2019. link Times cited: 0 Abstract: In this research, atomistic molecular dynamics simulations a… read more Abstract: In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural computational modeling of engineering materials could help to optimize their mechanical properties for industrial applications (e.g. directional solidification for turbine blades). As a result, a multiscale modeling approach is developed to find a relation between manufacturing variables (e.g. temperature) and microstructural properties of crystalline materials (e.g. grain size), which could be used to develop an advanced manufacturing process for sensitive applications. The results show that atomistic modeling of grain growth could be used as a first-principle approach in order to study phase transformation's kinetics, which could capture morphology of polycrystalline materials more accurately. On the other hand, phase-field mesoscopic approach needs less computational efforts, but still it relies on semi-empirical data to capture accurate phase transformation regimes, which makes this approach suitable for rapid examining of new manufacturing conditions as well as its effects on microstructural properties of polycrystalline materials. read less D. Peng et al., “The influence of lead on mechanical properties of BCC and FCC iron from a constructed bond-order potential,” The European Physical Journal Plus. 2023. link Times cited: 0 A. Swamy, D. Dolce, and P. Choudhury, “Atomistic Insight into Dendrite Growth Orientation Transition in Al-Cu Alloy,” Materials Today Communications. 2023. link Times cited: 0 X. Bian, A. Wang, J. Xie, P. Liu, Z. Mao, and Z. Liu, “The tensile and compressive deformation mechanisms of the Cu/Al2Cu/Al-layered composites via molecular dynamics simulation,” Applied Physics A. 2023. link Times cited: 0 X. Bian, A. Wang, J. Xie, P. Liu, Z. Mao, and Z. Liu, “Effect of Al2Cu constituent layer thickness discrepancy on the tensile mechanical behavior of Cu/Al2Cu/Al layered composites: a molecular dynamics simulation,” Nanotechnology. 2023. link Times cited: 0 Abstract: Nano-polycrystalline Cu/Al2Cu/Al layered composites with dif… read more Abstract: Nano-polycrystalline Cu/Al2Cu/Al layered composites with different layer thicknesses d of single-crystal Al2Cu constituent are constructed. The effects of d on the strength and fracture modes of nano-polycrystalline Cu/Al2Cu/Al layered composites are systematically investigated by molecular dynamics simulations. The uniaxial tensile results show that the ultimate strength and fracture mode of the nano-polycrystalline Cu/Al2Cu/Al layered composites do not change monotonically with the change of single crystal Al2Cu constituent layer thickness d, the ultimate strength peaking at d = 2.44 nm, and the toughness reaching the optimum at d = 4.88 nm. The improvement of deformation incompatibility between Cu, Al and Al2Cu components increases the ultimate strength of polycrystalline Cu/Al2Cu/Al laminated composites. Due to the high activity of Cu dislocation and the uniformity of strain distribution of single crystal Al2Cu, the fracture of nano-crystalline Cu/Al2Cu/Al layered composites changes from brittleness to toughness. This study is crucial to establish the organic connection between microstructure and macroscopic properties of Cu/Al layered composites. To provide theoretical basis and technical support for the application of Cu/Al layered composites in high-end fields, such as automotive and marine, aerospace and defense industries. read less “Subcontinuum scale analysis of diamond lattice films through spatial multi-level coarsening method,” Thin-Walled Structures. 2023. link Times cited: 2 X. Bian et al., “Atomic-scale deformation mechanisms of nano-polycrystalline Cu/Al layered composites: A molecular dynamics simulation,” Journal of Materials Research and Technology. 2023. link Times cited: 3 V. Krasnikov, P. Bezborodova, and A. Mayer, “Effect of hydrogen accumulation on θ’ precipitates on the shear strength of Al-Cu alloys,” International Journal of Plasticity. 2022. link Times cited: 8 M. Wagih and C. Schuh, “Learning Grain-Boundary Segregation: From First Principles to Polycrystals.,” Physical review letters. 2022. link Times cited: 14 Abstract: The segregation of solute atoms at grain boundaries (GBs) ca… read more Abstract: The segregation of solute atoms at grain boundaries (GBs) can strongly impact the structural and functional properties of polycrystals. Yet, due to the limited availability of simulation tools to study polycrystals at the atomistic scale (i.e., interatomic potentials), there is a minimal understanding of the variation of solute segregation tendencies across the very complex space of GB microenvironments and the large range of alloys in which it can occur. Here, we develop an algorithmic framework that can directly learn the full spectrum of segregation energies for a metal solute atom in a metal polycrystal from ab initio methods, bypassing the need for alloy interatomic potentials. This framework offers a pathway to a comprehensive catalog of GB solute segregation with quantum accuracy, for the entire alloy space. As an initial demonstration in this pursuit, we build an extensive GB segregation database for aluminum-based alloys across the periodic table, including dozens of alloys for which there are substantially no prior data. read less Y. Kashyrina, A. S. Muratov, V. Kazimirov, and O. S. Roik, “X-ray diffraction study and molecular dynamic simulation of liquid Al-Cu alloys: a new data and interatomic potentials comparison,” Journal of Molecular Modeling. 2022. link Times cited: 0 M. Haapalehto, T. Pinomaa, L. Wang, and A. Laukkanen, “An atomistic simulation study of rapid solidification kinetics and crystal defects in dilute Al–Cu alloys,” Computational Materials Science. 2022. link Times cited: 9 Q. Sun and M. Jain, “Computational Elastic Analysis of AA7075-O using 3D-Microstructrure-Based-RVE with Really-distributed Particles,” International Journal of Mechanical Sciences. 2022. link Times cited: 13 Q. Sun, S. Asqardoust, A. Sarmah, and M. Jain, “Elastoplastic analysis of AA7075-O aluminum sheet by hybrid micro-scale representative volume element modeling with really-distributed particles and in-situ SEM experimental testing,” Journal of Materials Science & Technology. 2022. link Times cited: 9 Y. Chen, A. Wang, J. Xie, and Y. Guo, “Deformation mechanisms in Al/Al2Cu/Cu multilayer under compressive loading,” Journal of Alloys and Compounds. 2021. link Times cited: 3 Z. Liang, Y. Jiang, X. Gong, and H. Gong, “Atomistic modelling of the immiscible Fe–Bi system from a constructed bond order potential,” Journal of Physics: Condensed Matter. 2021. link Times cited: 2 Abstract: An analytical bond-order potential (BOP) of Fe–Bi has been c… read more Abstract: An analytical bond-order potential (BOP) of Fe–Bi has been constructed and has been validated to have a better performance than the Fe–Bi potentials already published in the literature. Molecular dynamics simulations based on this BOP has been then conducted to investigate the ground-state properties of Bi, structural stability of the Fe–Bi binary system, and the effect of Bi on mechanical properties of BCC Fe. It is found that the present BOP could accurately predict the ground-state A7 structure of Bi and its structural parameters, and that a uniform amorphous structure of Fe100−x Bi x could be formed when Bi is located in the composition range of 26 ⩽ x < 70. In addition, simulations also reveal that the addition of a very small percentage of Bi would cause a considerable decrease of tensile strength and critical strain of BCC Fe upon uniaxial tensile loading. The obtained results are in nice agreement with similar experimental observations in the literature. read less Z.-lin Yang, M.-he Li, Y. Li, Y. Yang, and J.-wei Zhao, “Molecular dynamics simulation on torsion deformation of copper aluminum core–shell nanowires,” Journal of Nanoparticle Research. 2021. link Times cited: 3 Z. Yang, M.-he Li, Y. Li, Y. Yang, and X. Ding, “Comparisons in mechanical properties of various copper nanowires under torsion: molecular dynamics simulation,” Journal of Nanoparticle Research. 2021. link Times cited: 0 X. W. Zhou and M. E. Foster, “Character angle effects on dissociated dislocation core energy in aluminum.,” Physical chemistry chemical physics : PCCP. 2021. link Times cited: 4 Abstract: Dislocation core energy is an important property in material… read more Abstract: Dislocation core energy is an important property in materials mechanics but can only be obtained from atomistic simulations. Periodic boundary conditions are ideally suited for atomistic calculations of dislocation energies but have faced two major challenges. First, viable methods to extract core energies from atomistic data of total energies have been developed only for non-dissociated dislocations whereas realistic dislocations are often dissociated into partials. Second, core energy is a function of dislocation character angle. This functional dependence can only be revealed through calculations at a variety of character angles. This requires both additional computational resources and a robust method to implement arbitrary character angles. Here a new procedure has been developed to overcome both challenges. By applying this approach, we have calculated 22 core energies of dissociated dislocations in aluminium over the entire character angle range between 0° and 90°. In addition to the discrete core energy data for dissociated dislocations, we found that core energy can be approximated by a continuous function of character angle. Specifically, our dissociated dislocation core energies have been well fitted to a polynomial Sinoidal function of character angle. We have also discovered that there exists a critical system dimension below which dislocation core energies cannot be calculated due to dislocation transformation. read less K. Chu, J. Gruber, X. W. Zhou, R. Jones, S. R. Lee, and G. Tucker, “Molecular dynamics studies of InGaN growth on nonpolar (11 2 \xAF0 ) GaN surfaces,” Physical Review Materials. 2018. link Times cited: 8 X. Liu et al., “In-situ synthesis of graphene nanosheets coated copper for preparing reinforced aluminum matrix composites,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2018. link Times cited: 50 J. Qi et al., “Graphene-enhanced Cu composite interlayer for contact reaction brazing aluminum alloy 6061,” Vacuum. 2017. link Times cited: 30 X. Zhou, R. Dingreville, and R. Karnesky, “Molecular dynamics studies of irradiation effects on hydrogen isotope diffusion through nickel crystals and grain boundaries.,” Physical chemistry chemical physics : PCCP. 2017. link Times cited: 17 Abstract: Experiments indicated that tritium permeation in 316 austeni… read more Abstract: Experiments indicated that tritium permeation in 316 austenitic stainless steel is enhanced by a factor of ∼2-5 after irradiation as compared to the ex-reactor results. To understand this enhancement, we have performed extensive molecular dynamics simulations to study the effects of both the grain boundary structure (Σ3{111}, Σ5{100} and Σ11{311}) and the nature of point defects (vacancy, interstitial, and Frenkel pair) on hydrogen diffusivities in an exemplar fcc metal (nickel). By deriving diffusivities from mean square displacement, all possible atomic jump paths encountered during real diffusion are realistically sampled. By performing extremely long simulations, the statistical errors typically associated with this method are also significantly reduced. We found that within grains, interstitial defects increase diffusivity whereas vacancies have almost no effects. This mechanism might explain hydrogen permeation enhancements in irradiated materials with coarse grains. The largest increase in hydrogen diffusivity was found at a certain combination of grain boundary and point defect. This suggests that permeability of materials with finer grains can also be enhanced by irradiation depending on whether the grain boundary character is skewed. Our results shed new light on the enhancement of tritium permeation in 316 stainless steels during reactor operations. read less M. Müser, S. Sukhomlinov, and L. Pastewka, “Interatomic potentials: achievements and challenges,” Advances in Physics: X. 2022. link Times cited: 12 Abstract: ABSTRACT Interatomic potentials approximate the potential en… read more Abstract: ABSTRACT Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to reproduce elastic properties, defect energies, bond breaking, bond formation, and even redox reactions. We discuss popular two-body potentials, embedded-atom models for metals, bond-order potentials for covalently bonded systems, polarizable potentials including charge-transfer approaches for ionic systems and quantum-Drude oscillator models mimicking higher-order and many-body dispersion. Particular emphasis is laid on the question what constraints ensue from the functional form of a potential, e.g., in what way Cauchy relations for elastic tensor elements can be violated and what this entails for the ratio of defect and cohesive energies, or why the ratio of boiling to melting temperature tends to be large for potentials describing metals but small for short-ranged pair potentials. The review is meant to be pedagogical rather than encyclopedic. This is why we highlight potentials with functional forms sufficiently simple to remain amenable to analytical treatments. Our main objective is to provide a stimulus for how existing approaches can be advanced or meaningfully combined to extent the scope of simulations based on empirical potentials. Graphical abstract read less M. Tabandeh-Khorshid, A. Kumar, E. Omrani, C. J. Kim, and P. Rohatgi, “Synthesis, characterization, and properties of graphene reinforced metal-matrix nanocomposites,” Composites Part B-engineering. 2020. link Times cited: 118 X. W. Zhou, “Thermodynamic analysis of dissociation of periodic dislocation dipoles in isotropic crystals,” RSC Advances. 2020. link Times cited: 2 Abstract: In the past, experimentally observed dislocations were often… read more Abstract: In the past, experimentally observed dislocations were often interpreted using an isolated dislocation assumption because the effect of background dislocation density was difficult to evaluate. Contrarily, dislocations caused by atomistic simulations under periodic boundary conditions can be better interpreted because linear elastic theory has been developed to address the effect of periodic dislocation array in the literature. However, this elastic theory has been developed only for perfect dislocations, but not for dissociated dislocations. The periodic boundary conditions may significantly change the dissociation energy of dislocations and stacking fault width, which in turn, change the deformation phenomena observed in simulations. To enable materials scientists to understand the dislocation behavior under the periodic boundary conditions, we use isotropic elastic theory to analyze the thermodynamics of dissociated periodic dislocations with an arbitrary dislocation character angle. Analytical expressions for force, stacking fault width, and energies are presented in the study. Results obtained from the periodic dislocation array were compared with those obtained from isolated dislocations to shed light on the interpretation of experimentally observed and simulated dislocations. read less W. Jiang, Y. Zhang, L. Zhang, and H. Wang, “Accurate Deep Potential model for the Al–Cu–Mg alloy in the full concentration space,” arXiv: Materials Science. 2020. link Times cited: 24 Abstract: Combining first-principles accuracy and empirical-potential … read more Abstract: Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been particularly challenging for multi-component alloy systems due to the complex and non-linear nature of the associated PES. In this work, we develop an accurate PES model for the Al-Cu-Mg system by employing Deep Potential (DP), a neural network based representation of the PES, and DP Generator (DP-GEN), a concurrent-learning scheme that generates a compact set of ab initio data for training. The resulting DP model gives predictions consistent with first-principles calculations for various binary and ternary systems on their fundamental energetic and mechanical properties, including formation energy, equilibrium volume, equation of state, interstitial energy, vacancy and surface formation energy, as well as elastic moduli. Extensive benchmark shows that the DP model is ready and will be useful for atomistic modeling of the Al-Cu-Mg system within the full range of concentration. read less J. Sun et al., “Effect of ZnTe transition layer to the performance of CdZnTe/GaN multilayer films for solar-blind photodetector applications,” Journal of Physics D: Applied Physics. 2020. link Times cited: 11 Abstract: High quality CdZnTe films were prepared on GaN substrates by… read more Abstract: High quality CdZnTe films were prepared on GaN substrates by a close-spaced sublimation method and ZnTe transition layers were introduced to decrease the lattice mismatch between substrates and CdZnTe films for the first time. The morphology and structure of multilayer films were measured by x-ray diffraction and scanning electron microscopy. The crystalline quality of CdZnTe films based on ZnTe transition layers is obviously optimized and the best full width at half maximum and grain size of CdZnTe films are 0.149° and 10.4 μm, respectively. A surface defect analysis of multilayer films was studied by x-ray photoelectron spectroscopy and low temperature photoluminescence, which indicated that the introduction of ZnTe transition layer can reduce the Cd vacancy ratio of CdZnTe films from 22.9% to 13.3%. It is also found that the electrical properties of GaN/ZnTe/CdZnTe multilayer films show a similar PN junction effect and the best photo-dark current ratio reaches 38.8. The responsivity of multilayer films under 254 nm light is about 69.1 times more than that to 400 nm, which improves the detection of CdZnTe films in the solar-blind region effectively. read less X. W. Zhou, S. Kang, T. Heo, B. Wood, V. Stavila, and M. Allendorf, “An Analytical Bond Order Potential for Mg-H Systems.,” Chemphyschem : a European journal of chemical physics and physical chemistry. 2019. link Times cited: 3 Abstract: Magnesium-based materials provide some of the highest capaci… read more Abstract: Magnesium-based materials provide some of the highest capacities for solid-state hydrogen storage. However, efforts to improve their performance rely on a comprehensive understanding of thermodynamic and kinetic limitations at various stages of (de)hydrogenation. Part of the complexity arises from the fact that unlike interstitial metal hydrides that retain the same crystal structures of the underlying metals, MgH2 and other magnesium-based hydrides typically undergo dehydrogenation reactions that are coupled to a structural phase transformation. As a first step towards enabling molecular dynamics studies of thermodynamics, kinetics, and (de)hydrogenation mechanisms of Mg-based solid-state hydrogen storage materials with changing crystal structures, we have developed an analytical bond order potential for Mg-H systems. We demonstrate that our potential accurately reproduces property trends of a variety of elemental and compound configurations with different coordinations, including small clusters and bulk lattices. More importantly, we show that our potential captures the relevant (de)hydrogenation chemical reactions 2H (gas)→H2 (gas) and 2H (gas)+Mg (hcp)→MgH2 (rutile) within molecular dynamics simulations. This verifies that our potential correctly prescribes the lowest Gibbs free energies to the equilibrium H2 and MgH2 phases as compared to other configurations. It also indicates that our molecular dynamics methods can directly reveal atomic processes of (de)hydrogenation of the Mg-H systems. read less X. W. Zhou, D. Ward, and M. E. Foster, “A bond-order potential for the Al–Cu–H ternary system,” New Journal of Chemistry. 2018. link Times cited: 13 Abstract: Al-Based Al–Cu alloys have a very high strength to density r… read more Abstract: Al-Based Al–Cu alloys have a very high strength to density ratio, and are therefore important materials for transportation systems including vehicles and aircrafts. These alloys also appear to have a high resistance to hydrogen embrittlement, and as a result, are being explored for hydrogen related applications. To enable fundamental studies of mechanical behavior of Al–Cu alloys under hydrogen environments, we have developed an Al–Cu–H bond-order potential according to the formalism implemented in the molecular dynamics code LAMMPS. Our potential not only fits well to properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces, but also passes stringent molecular dynamics simulation tests that sample chaotic configurations. Careful studies verified that this Al–Cu–H potential predicts structural property trends close to experimental results and quantum-mechanical calculations; in addition, it properly captures Al–Cu, Al–H, and Cu–H phase diagrams and enables simulations of H2 dissociation, chemisorption, and absorption on Al–Cu surfaces. read less A. V. Rodrigues, T. S. Lima, T. A. Vida, C. Brito, A. Garcia, and N. Cheung, “Microstructure and Tensile/Corrosion Properties Relationships of Directionally Solidified Al–Cu–Ni Alloys,” Metals and Materials International. 2018. link Times cited: 28 X. W. Zhou, R. Jones, and K. Chu, “Polymorphic improvement of Stillinger-Weber potential for InGaN,” Journal of Applied Physics. 2017. link Times cited: 4 Abstract: A Stillinger-Weber potential is computationally very efficie… read more Abstract: A Stillinger-Weber potential is computationally very efficient for molecular dynamics simulations. Despite its simple mathematical form, the Stillinger-Weber potential can be easily parameterized to ensure that crystal structures with tetrahedral bond angles (e.g., diamond-cubic, zinc-blende, and wurtzite) are stable and have the lowest energy. As a result, the Stillinger-Weber potential has been widely used to study a variety of semiconductor elements and alloys. When studying an A-B binary system, however, the Stillinger-Weber potential is associated with two major drawbacks. First, it significantly overestimates the elastic constants of elements A and B, limiting its use for systems involving both compounds and elements (e.g., an A/AB multilayer). Second, it prescribes equal energy for zinc-blende and wurtzite crystals, limiting its use for compounds with large stacking fault energies. Here, we utilize the polymorphic potential style recently implemented in LAMMPS to develop a modified Stillinger-Weber potential for InGaN that overcomes these two problems.A Stillinger-Weber potential is computationally very efficient for molecular dynamics simulations. Despite its simple mathematical form, the Stillinger-Weber potential can be easily parameterized to ensure that crystal structures with tetrahedral bond angles (e.g., diamond-cubic, zinc-blende, and wurtzite) are stable and have the lowest energy. As a result, the Stillinger-Weber potential has been widely used to study a variety of semiconductor elements and alloys. When studying an A-B binary system, however, the Stillinger-Weber potential is associated with two major drawbacks. First, it significantly overestimates the elastic constants of elements A and B, limiting its use for systems involving both compounds and elements (e.g., an A/AB multilayer). Second, it prescribes equal energy for zinc-blende and wurtzite crystals, limiting its use for compounds with large stacking fault energies. Here, we utilize the polymorphic potential style recently implemented in LAMMPS to develop a modified Stillinger-Weber... read less K. Rybacki, S. Winczewski, V. Pleechystyy, and J. Rybicki, “Improvements to the two-phase sandwich method for calculating the melting points of pure metals,” Computational Methods in Science and Technology*. 2019. link Times cited: 0 Abstract: : The thermophysical properties of metal alloys are often in… read more Abstract: : The thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations. An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefully elaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal melting temperature is proposed, based on the solid-liquid equilibrium theory. The new method was successfully implemented using the LAMMPS software and the C++11 Standard Libraries and then applied to aluminum and copper systems. The results show that the proposed procedure allows more precise calculations of the melting temperature than the widely used one-phase boundary methods. read less A. Singh and R. Durairaj, “Effect on the wettability, hardness and shear strength properties of 3%-nano Titanium Oxide (TiO2) added Sn-3.8Ag-0.7Cu (SAC)/Copper (Cu) solder joint.” 2018. link Times cited: 3 Abstract: Demand towards smaller electronic devices prompts the electr… read more Abstract: Demand towards smaller electronic devices prompts the electronic interconnection to have less density and minimal weight percentage and such of this concern tips to applications of nanoparticles incorporation to the solder alloy. In this work, the effect of titanium dioxide (TiO2) nanoparticles (<100nm) additions on the performance of wettability micro hardness, and shear strength of the Sn-3.8Ag-0.7Cu (SAC) solder alloy soldered on the Copper (Cu) substrate was investigated. The SAC added 3% TiO2 nanoparticles had a slight decrease in the micro hardness compared to the plain SAC in this study but the value still surpasses many other common solder alloy’s hardness value. The wettability test was conducted by taking account the contact angle achieved by soldering the SAC added 3% TiO2 solder alloy to the Cu substrate and contact angle produced was less than 40°. As for the shear strength, there was a clear increment of 13% in the shear strength compared to the plain SAC solder alloy. Quite observant, the additions of TiO2 nanoparticles displayed significant influence on these properties that contributes to excellent performance. Much detailed discussion are elaborated in the content below aiding with results and theory behind the result achieved. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	SM_566399258279_001
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001
DOI	10.25950/3758c8eb https://doi.org/10.25950/3758c8eb https://commons.datacite.org/doi.org/10.25950/3758c8eb
KIM Item Type	Simulator Model
KIM API Version	2.2
Simulator Name The name of the simulator as defined in kimspec.edn.	LAMMPS
Potential Type	bop
Simulator Potential	bop
Run Compatibility	portable-models

Previous Version	Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000

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
N/A Unable to perform verification check due to an error.	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-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
F Memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
N/A Thread safety can only be checked for KIM Models.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files

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

Species: Cu

Species: Al

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.

(No matching species)

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: Al

Species: Cu

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: Al

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: Al

Species: Cu

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: Cu

Species: Al

Cubic Crystal Basic Properties Table

Species: Al

Species: Cu

Tests

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	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 fcc Al at zero temperature v006		view	78553

EquilibriumCrystalStructure__TD_457028483760_001

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

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001		view	95265
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001		view	79731

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 AlCu in AFLOW crystal prototype A2B_tI12_140_h_a v002	view	63980
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A2B_tP3_123_e_a v002	view	87756
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A3B2_hP5_164_ad_d v002	view	111609
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A4B9_cP52_215_ei_3efgi v002	view	357722
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v002	view	95928
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v002	view	94455
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	82451
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_cP4_221_a_c v002	view	106308
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_oP12_47_al_ejoz v002	view	212174
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB_mC20_12_a2i_c2i v002	view	225941

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 Al v007	view	31878
Equilibrium zero-temperature lattice constant for bcc Cu v007	view	18878
Equilibrium zero-temperature lattice constant for diamond Al v007	view	48198
Equilibrium zero-temperature lattice constant for diamond Cu v007	view	32096
Equilibrium zero-temperature lattice constant for fcc Al v007	view	34381
Equilibrium zero-temperature lattice constant for fcc Cu v007	view	33718
Equilibrium zero-temperature lattice constant for sc Al v007	view	31539
Equilibrium zero-temperature lattice constant for sc Cu v007	view	17654

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 Al v005		view	425674
Equilibrium lattice constants for hcp Cu v005		view	304835

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 fcc Al at 293.15 K under a pressure of 0 MPa v002		view	7519658

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 fcc Al		view	10111334

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 fcc Al		view	39470380

Errors

LatticeConstantCubicEnergy__TD_475411767977_007

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

LatticeConstantHexagonalEnergy__TD_942334626465_005

Test	Error Categories	Link to Error page
Equilibrium lattice constants for hcp Al v005	other	view
Equilibrium lattice constants for hcp Cu v005	other	view

Files

AlCu.bop.table
CMakeLists.txt
LICENSE
kimprovenance.edn
kimspec.edn
smspec.edn

Download

Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001.txz	Tar+XZ	Linux and OS X archive
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001.zip	Zip	Windows archive

Wiki

Wiki is ready to accept new content.

Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001

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

Download

Wiki