EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005

James E Angelo; N.R. Moody; Michael I. Baskes

doi:10.25950/3ea7788d

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EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005

Interatomic potential for Aluminum (Al), Hydrogen (H), Nickel (Ni).
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Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005
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.	EAM potential for the Ni-Al-H system. Developed to look at H embrittlement in Ni, Al and their alloys, stored in LAMMPS .alloy (setfl) format. This potential produces identical results to both NiAlH_jea.eam.fs and NiAlH_jea.eam.alloy found in the LAMMPS release and dated 2007-11-30. The .fs form of the file stored in LAMMPS does not take advantage of the generality of the Finnis-Sinclair format, and stores identical copies of the electron density functions so that the potential reverts to the simpler .alloy EAM form. Only the .alloy form is stored in OpenKIM.
Species The supported atomic species.	Al, H, Ni
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	http://www.ctcms.nist.gov/potentials/Ni.html

Contributor	Michael I. Baskes
Maintainer	Michael I. Baskes
Developer	James E Angelo N.R. Moody Michael I. Baskes
Published on KIM	2018
How to Cite	This Model originally published in [1-2] is archived in OpenKIM [3-6]. [1] Angelo JE, Moody NR, Baskes MI. Trapping of hydrogen to lattice defects in nickel. Modelling and Simulation in Materials Science and Engineering. 1995;3(3):289–307. doi:10.1088/0965-0393/3/3/001 — (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] Baskes MI, Sha X, Angelo JE, Moody NR. Correction: Trapping of hydrogen to lattice defects in nickel. Modelling and Simulation in Materials Science and Engineering. 1997;5(6):651–2. doi:10.1088/0965-0393/5/6/007 [3] Angelo JE, Moody NR, Baskes MI. EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al-H system developed by Angelo, Moody and Baskes (1995) v005. OpenKIM; 2018. doi:10.25950/3ea7788d [4] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [5] 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 [6] 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. 37 Citations (26 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 . D. Aksoy, R. Dingreville, and D. Spearot, “An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 4 Abstract: The embrittling or strengthening effect of solute atoms at g… read more Abstract: The embrittling or strengthening effect of solute atoms at grain boundaries (GBs), commonly known as the embrittling potency, is an essential thermodynamic property for characterizing the effects of solute segregation on GB fracture. One of the more technologically relevant material systems related to embrittlement is the Ni–S system where S has a deleterious effect on fracture behavior in polycrystalline Ni. In this work, we develop a Ni–S embedded-atom method (EAM) interatomic potential that accounts for the embrittling behavior of S at Ni GBs. Results using this new interatomic potential are then compared to previous density functional theory studies and a reactive force-field potential via a layer-by-layer segregation analysis. Our potential shows strong agreement with existing literature and performs well in predicting properties that are not included in the fitting database. Finally, we calculate embrittling potencies and segregation energies for six [100] symmetric-tilt GBs using the new EAM potential. We observe that embrittling potency is dependent on GB structure, indicating that specific GBs are more susceptible to sulfur-induced embrittlement. read less S. Chavoshi and S. Xu, “Nanoindentation/scratching at finite temperatures: Insights from atomistic-based modeling,” Progress in Materials Science. 2019. link Times cited: 37 D. Korbmacher, J. V. Pezold, S. Brinckmann, J. Neugebauer, C. Hüter, and R. Spatschek, “Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale,” Open Access Journal. 2018. link Times cited: 4 Abstract: In this paper, we present a model which allows bridging the … read more Abstract: In this paper, we present a model which allows bridging the atomistic description of two-phase systems to the continuum level, using Ni-H as a model system. Considering configurational entropy, an attractive hydrogen–hydrogen interaction, mechanical deformations and interfacial effects, we obtained a fully quantitative agreement in the chemical potential, without the need for any additional adjustable parameter. We find that nonlinear elastic effects are crucial for a complete understanding of constant volume phase coexistence, and predict the phase diagram with and without elastic effects. read less J. Amodeo and K. Lizoul, “Mechanical properties and dislocation nucleation in nanocrystals with blunt edges,” Materials & Design. 2017. link Times cited: 36 A. Tehranchi and W. A. Curtin, “Atomistic study of hydrogen embrittlement of grain boundaries in nickel: II. Decohesion,” Modelling and Simulation in Materials Science and Engineering. 2017. link Times cited: 27 Abstract: Atomistic simulations of bicrystal samples containing a grai… read more Abstract: Atomistic simulations of bicrystal samples containing a grain boundary are used to examine the effect of hydrogen atoms on the nucleation of intergranular cracks in Ni. Specifically, the theoretical strength is obtained by rigid separation of the two crystals above and below the GB and the yield strength (point of dislocation emission) is obtained by standard tension testing normal to the GB. These strengths are computed in pure Ni and Ni with H segregated to the grain boundaries under conditions typical of H embrittlement in Ni, and in artificially highly-H-saturated states. In all GBs studied here, the theoretical strength σ ˆ is not significantly reduced by the presence of the hydrogen atoms. Similarly, with the exception of the Ni Σ 27 ( 115 ) 〈 110 〉 boundary, the yield strength σ y is not significantly altered by the presence of segregated H atoms. In all cases, the theoretical strengths are ∼25 GPa and the yield strengths are ∼10 GPa, so that (i) the theoretical strength is always well above the yield strength, with or without H, and (ii) both strengths are far above the bulk plastic flow stress, σ y B of Ni and Ni alloys. Significant reductions in fracture energy (25%–45%) are only achieved for some of the artificially high-H-segregation cases and then only when all the H around the GB is allow to diffuse locally to the fracture surface, which corresponds to unlikely out-of-equilibrium segregation plus local kinetics. Complementing recent work showing that H does not change the ability of GB cracks to emit dislocations and blunt, the present work indicates that equilibrium segregation of hydrogen atoms to GBs has little effect on lowering the GB strength and energy, and so does not significantly facilitate nucleation of intergranular cracks. read less R. Dingreville, D. Aksoy, and D. Spearot, “A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations,” Scientific Reports. 2017. link Times cited: 20 M. Stopher, “The effects of neutron radiation on nickel-based alloys,” Materials Science and Technology. 2017. link Times cited: 36 Abstract: The effects of neutron radiation on nickel-based alloys in t… read more Abstract: The effects of neutron radiation on nickel-based alloys in thermal reactors are defying predictions that were made based upon accelerated testing in fast reactors. As nickel-based alloy components face significant doses in aging thermal reactors and their role in Gen-IV reactor designs becomes prominent, the literature on the effects of radiation on such alloys must be reviewed to enable better structural integrity assessments for relevant components and optimise alloys with respect to irradiation embrittlement resistance. This paper reviews the available data on the effects of radiation, notably neutron radiation, on nickel-based alloys and discusses the possible mitigation strategies and design opportunities for radiation embrittlement-resistant alloys based on recent developments in alloy computational design. This review was submitted as part of the 2016 Materials Literature Review Prize of the Institute of Materials, Minerals and Mining run by the Editorial Board of MST. Sponsorship of the prize by TWI Ltd is gratefully acknowledged. Video abstract Read the transcript Watch the video on Vimeo read less M. Baskes and M. Ortiz, “Scaling Laws in the Ductile Fracture of Metallic Crystals,” Journal of Applied Mechanics. 2015. link Times cited: 2 Abstract: We explore whether the continuum scaling behavior of the fra… read more Abstract: We explore whether the continuum scaling behavior of the fracture energy of metals extends down to the atomistic level. We use an embedded atom method (EAM) model of Ni, thus bypassing the need to model strain-gradient plasticity at the continuum level. The calculations are performed with a number of different 3D periodic size cells using standard molecular dynamics (MD) techniques. A void nucleus of a single vacancy is placed in each cell and the cell is then expanded through repeated NVT MD increments. For each displacement, we then determine which cell size has the lowest energy. The optimal cell size and energy bear a power-law relation to the opening displacement that is consistent with continuum estimates based on strain-gradient plasticity (Fokoua et al., 2014, “Optimal Scaling in Solids Undergoing Ductile Fracture by Void Sheet Formation,” Arch. Ration. Mech. Anal. (in press); Fokoua et al., 2014, “Optimal Scaling Laws for Ductile Fracture Derived From Strain-Gradient Microplasticity,” J. Mech. Phys. Solids, 62, pp. 295–311). The persistence of power-law scaling of the fracture energy down to the atomistic level is remarkable. read less A. Hunter, R. Zhang, I. Beyerlein, T. Germann, and M. Koslowski, “Dependence of equilibrium stacking fault width in fcc metals on the γ-surface,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 49 Abstract: A phase field dislocation dynamics model that can model wide… read more Abstract: A phase field dislocation dynamics model that can model widely extended dislocations is presented. Through application of this model, we investigate the dependence of equilibrium stacking fault width (SFW) on the material γ-surface in fcc metals. This phase field model includes a direct energetic dependence on a parametrization of the entire γ-surface, which is directly informed by density functional theory. A wide range of materials are investigated and include both very low stacking fault energy (SFE) materials, such as silver, and high SFE materials, such as palladium. Additionally, analysis shows that by accounting for the unstable stacking fault energy, γU, we can better describe the material dependence of the equilibrium SFW rather than using only the intrinsic SFE, γI. Specifically, we see a direct dependence of the stable SFW between partial dislocations on the energy difference (γU − γI), which describes the energy barrier that partial dislocations must overcome in order to widen the stacking fault. read less J. Song, M. Soare, and W. A. Curtin, “Testing continuum concepts for hydrogen embrittlement in metals using atomistics,” Modelling and Simulation in Materials Science and Engineering. 2010. link Times cited: 44 Abstract: Hydrogen embrittlement is a pervasive mode of degradation in… read more Abstract: Hydrogen embrittlement is a pervasive mode of degradation in many metallic systems that can occur via several mechanisms. Here, the competition between dislocation emission and cleavage at a crack tip is evaluated in the presence of H. At this level, embrittlement is predicted when the critical stress intensity required for emission rises above that needed for cleavage, eliminating crack tip plasticity and blunting as toughening mechanisms. Continuum predictions for emission and cleavage are made using computed generalized stacking fault energies and surface energies in a model Ni–H system, and embrittlement is predicted at a critical H concentration. An atomistic model is then used to investigate actual crack tip behavior in the presence of controlled arrays of H atoms around the crack tip. The continuum models are accurate at low H concentrations, below the embrittlement point, but at higher H concentrations the models deviate from the atomistic behavior due to alternative dislocation emission modes. Additional H configurations are investigated to understand controlling features of the emission process. In no cases does crack propagation occur in preference to dislocation emission in geometries where emission is possible, indicating that embrittlement can be more complicated than envisioned by the basic brittle–ductile transition. read less E. Clouet, “The vacancy - edge dislocation interaction in fcc metals: a comparison between atomic simulations and elasticity theory,” Acta Materialia. 2006. link Times cited: 92 S. S. Sharma and A. Parashar, “Effect of helium on thermal transport properties in single- and bi-crystals of Ni: a study based on molecular dynamics,” Journal of Physics D: Applied Physics. 2023. link Times cited: 0 Abstract: Nuclear structures are prone to irradiation-induced defects … read more Abstract: Nuclear structures are prone to irradiation-induced defects that make them susceptible to alternation in mechanical and thermal properties. The transmutation of Ni to insoluble He atoms is considered to be responsible for the embrittlement of Ni. Helium bubbles are deemed responsible for the deterioration of mechanical and thermal properties of the Ni crystal, and this should be studied in detail to predict the lifespan of ageing nuclear structures. The aim of this article is to study the effect of helium on the thermal transport phenomenon in single- and bi-crystals of Ni. Molecular dynamics-based simulations in conjunction with a hybrid force field are performed to study the effect of a helium bubble on the thermal transport phenomenon in Ni crystals. These simulations are further extended to study the impact of symmetrical tilt grain boundaries (STGB) in conjunction with the doping of helium atoms on the thermal transport phenomenon in bi-crystal Ni. The effect of helium concentration in the bubble significantly alters the thermal transport in single-crystal Ni. The STGB configuration also introduces interfacial thermal resistance as a function of the misorientation angle. The helium-doped grain boundaries further increase the resistance to phonon movement and increase Kapitza resistance. The increase in Kapitza resistance is more dominant in higher misorientation angle grain boundaries. read less A. Arora, H. Singh, I. Adlakha, and D. Mahajan, “On the role of vacancy-hydrogen complexes on dislocation nucleation and propagation in metals,” Modelling and Simulation in Materials Science and Engineering. 2023. link Times cited: 0 Abstract: New insights are provided into the role of vacancy-hydrogen … read more Abstract: New insights are provided into the role of vacancy-hydrogen (VaH) complexes, compared to the hydrogen atoms alone, on hydrogen embrittlement of nickel. The effect of the concentration of hydrogen atoms and VaH complexes is investigated in different crystal orientations on dislocation emission and propagation in single crystal of nickel using atomistic simulations. At first, embrittlement is studied on the basis of unstable and stable stacking fault energies as well as fracture energy to quantify the embrittlement ratio (unstable stacking fault energy/fracture energy). It is found that VaH complexes lead to high embrittlement compared to H atoms alone. Next, dislocation emission and propagation at pre-cracked single crystal crack-tip are investigated under Mode-I loading. Depending upon the elastic interaction energy and misfit volume, high local concentrations at the crack front lead to the formation of nickel-hydride and nickel-hydride with vacancies phases. These phases are shown to cause softening due to earlier and increased dislocation emission from the interface region. On the other hand, dislocation propagation under the random distribution of hydrogen atoms and VaH complexes at the crack front or along the slip plane shows that VaH complexes lead to hardening that corroborates well with the increased shear stresses observed along the slip plane. Further, VaH complexes lead to the disintegration of partial dislocation and a decrease in dislocation travel distance with respect to time. The softening during emission and hardening during propagation and disintegration of partial dislocation loops due to VaH complexes fit the experimental observations of various dislocation structures on fractured surfaces in the presence of hydrogen, as reported in literature. read less Y. Zheng, L. Cao, J. Huang, and L. Zhang, “Deformation evolution depending on grain boundary type and hydrogen concentration in nickel investigated by molecular dynamics simulation,” Materials Research Express. 2022. link Times cited: 0 Abstract: The impacts of hydrogen concentration on tensile deformation… read more Abstract: The impacts of hydrogen concentration on tensile deformation in the nickel bicrystals with different typical grain boundaries (GB) were investigated by molecular dynamics simulation. The deformation behavior was dependent on the GB type and hydrogen concentration. A critical hydrogen concentration was obtained from a drastic change of the theoretical yield strength. Below critical concentration, hydrogen increased the yield strength and the atomic rearrangement was effectively hindered due to uniform distribution of hydrogen. Above critical concentration, the nickel-hydride formed and caused a sharp decrease in yield strength, which was independent of the GB type. read less W. K. Kim, A. Kavalur, S. Whalen, and E. Tadmor, “Free energy calculation and ghost force correction for hot‐QC,” International Journal for Numerical Methods in Engineering. 2022. link Times cited: 0 Abstract: A new efficient variant of hot‐QC, the finite temperature ve… read more Abstract: A new efficient variant of hot‐QC, the finite temperature version of the quasicontinuum (QC) method, is presented. In the original formulation of hot‐QC, a dynamically evolving atomistic region is coupled with either a dynamic (hot‐QC‐dynamic) or a static (hot‐QC‐static) continuum region. In the current work, a free energy minimization method is employed in which atom positions in both the atomistic and continuum regions always occupy equilibrium positions. The effect of ghost forces at the interface of the atomistic and continuum regions is discussed for all three variants of hot‐QC using two examples: a perfect cubic crystal and a Lomer dislocation dipole. Errors due to ghost forces and due to mesh entropy are considered and the efficacy of their correction terms are evaluated. It is shown that the proposed free energy minimization method has comparable accuracy to the other methods with significantly higher efficiency. read less Y. Chen, H. Qi, H. Li, S. Shen, Y.-qiang Yang, and C. Song, “Molecular dynamics simulations of the formation and evolution of hydrogen pores during laser powder bed fusion manufacturing,” MRS Communications. 2021. link Times cited: 1 Abstract: Pores in the AlSi10Mg products fabricated by laser powder be… read more Abstract: Pores in the AlSi10Mg products fabricated by laser powder bed fusion (LPBF) decrease the density of components. To study the mechanism of the formation and evolution of hydrogen pores, a model based on molecular dynamics (MD) is built. The influence of initial hydrogen content, heating time, and cooling time on the porosity is analyzed. Low initial hydrogen content, long cooling time, and appropriate heating time are beneficial to decrease the porosity of LPBF-fabricated products. When the heating time is 40 ps, the cooling time is 200 ps and initial hydrogen content is 0.081%; porosity can be reduced to 3.01%. read less F. x, L. j, M. Hallil, A. Metsue, A. Oudriss, and J. Bouhattate, “Some Advances on Antagonist Effects of Grain Boundaries between the Trapping Process and the Fast Diffusion Path Investigated on Nickel Bicrystals.” 2021. link Times cited: 1 Abstract: Hydrogen-grain-boundaries interactions and their role in i… read more Abstract: Hydrogen-grain-boundaries interactions and their role in intergranular fracture are well accepted as one of the key features in understanding hydrogen embrittlement in a large variety of common engineer situations. These interactions implicate some fundamental processes classified as segregation, trapping and diffusion of the solute which can be studied as a function of grain boundary configuration. In the present study, we carried out an extensive analysis of four grain-boundaries based on the complementary of atomistic calculations and experimental data. We demonstrate that elastic deformation has an important contribution on the segregation energy which cannot be simply reduced to a volume change and need to consider the deviatoric part of strain. Additionally, some significant configurations of the segregation energy depend on the long-range elastic distortion and allows to rationalize the elastic contribution in three terms. By investigating the different energy barriers involved to reach all the segregation sites, the antagonist impact of grain boundaries on hydrogen diffusion and trapping process was elucidated. The segregation energy and migration energy are two fundamental parameters in order to classify the grain-boundaries as a trapping location or short circuit for diffusion. read less Y. Fan, W. Wang, and Z. Hao, “Diffusion mechanism in cutting Ni-based alloy containing γ′ phase (Ni3Al) with CBN tool based on MD simulation,” Proceedings of the Institution of Mechanical Engineers, Part B: Journal of Engineering Manufacture. 2021. link Times cited: 3 Abstract: Ni-based alloys are widely used in aerospace because of thei… read more Abstract: Ni-based alloys are widely used in aerospace because of their high strength and high temperature oxidation resistance. CBN tool is suitable for precision machining of Ni-based alloy. Diffusion wear is an important wear form of CBN tool in the process of cutting Ni-based alloy. Therefore, it is of great significance to study the diffusion phenomenon in the process of cutting Ni-based alloy with CBN tool. In this paper, the cutting model of Ni-based alloy containing γ′ phase (Ni3Al) with CBN tool is established based on the molecular dynamics (MD) simulation method. The self diffusion activation energy of all kinds of atoms in the workpiece and the formation energy of several point defects in the tool are calculated, so as to study in depth the atom diffusion mechanism according to the simulation results. The results show that the atoms in the crystal boundary of the workpiece are the most easily diffused, followed by the atoms in the phase boundary, and the atoms in the lattice are the most difficult to diffuse. When the workpiece atoms diffuse into the tool, it is easier to diffuse into the tool grain boundary than to form interstitial impurity atoms or displacement impurity atoms. It is more difficult to form the substitutional impurity atom than to form the interstitial impurity atom. read less D. Chen, L. Costello, C. Geller, T. Zhu, and D. McDowell, “Atomistic modeling of dislocation cross-slip in nickel using free-end nudged elastic band method,” Acta Materialia. 2019. link Times cited: 29 A. Turk, D. Bombač, J. J. Rydel, M. Ziętara, P. Rivera-Díaz-del-Castillo, and E. Galindo-Nava, “Grain boundary carbides as hydrogen diffusion barrier in a Fe-Ni alloy: A thermal desorption and modelling study,” Materials & Design. 2018. link Times cited: 35 H. N. Pishkenari, F. S. Yousefi, and A. Taghibakhshi, “Determination of surface properties and elastic constants of FCC metals: a comparison among different EAM potentials in thin film and bulk scale,” Materials Research Express. 2018. link Times cited: 22 Abstract: Three independent elastic constants C11, C12, and C44 were c… read more Abstract: Three independent elastic constants C11, C12, and C44 were calculated and compared using available potentials of eight different metals with FCC crystal structure; Gold, Silver, Copper, Nickel, Platinum, Palladium, Aluminum and Lead. In order to calculate the elastic constants, the second derivative of the energy density of each system was calculated with respect to different directions of strains. Each set of the elastic constants of the metals in bulk scale was compared with experimental results, and the average relative error was for each was calculated and compared with other available potentials. Then, using the Voigt-Reuss-Hill method, approximated values for Young and shear moduli and Poisson’s ratio of the FCC metals in the bulk scale were found for each potential. Furthermore, to observe the surface effects on the metals in nanoscale, surface elastic constants of the thin films of the metals have been calculated. In the study of the thin films of materials in nanoscale, the number of surface atoms is considerable compared to all atoms of the object. This leads to an increase in the surface effects, which influence the elastic properties. By considering this fact and employing related definitions and equations, the properties of the thin films of the metals were calculated, and the surface effects for different crystallographic directions were compared. Subsequently, in some cases, comparisons among characteristics of the metals in the thin film and bulk material were made. read less X. Zhou, D. Marchand, D. McDowell, T. Zhu, and J. Song, “Chemomechanical Origin of Hydrogen Trapping at Grain Boundaries in fcc Metals.,” Physical review letters. 2015. link Times cited: 74 Abstract: Hydrogen embrittlement of metals is widely observed, but its… read more Abstract: Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites through polyhedral tessellation and first-principles calculations, we study hydrogen adsorption at grain boundaries in a variety of face-centered cubic metals of Ni, Cu, γ-Fe, and Pd. We discover the chemomechanical origin of the variation of adsorption energetics for interstitial hydrogen at grain boundaries. A general chemomechanical formula is established to provide accurate assessments of hydrogen trapping and segregation energetics at grain boundaries, and it also offers direct explanations for certain experimental observations. The present study deepens our mechanistic understanding of the role of grain boundaries in hydrogen embrittlement and points to a viable path towards predictive microstructure engineering against hydrogen embrittlement in structural metals. read less S. Kalidindi, J. A. Gomberg, Z. Trautt, and C. Becker, “Application of data science tools to quantify and distinguish between structures and models in molecular dynamics datasets,” Nanotechnology. 2015. link Times cited: 39 Abstract: Structure quantification is key to successful mining and ext… read more Abstract: Structure quantification is key to successful mining and extraction of core materials knowledge from both multiscale simulations as well as multiscale experiments. The main challenge stems from the need to transform the inherently high dimensional representations demanded by the rich hierarchical material structure into useful, high value, low dimensional representations. In this paper, we develop and demonstrate the merits of a data-driven approach for addressing this challenge at the atomic scale. The approach presented here is built on prior successes demonstrated for mesoscale representations of material internal structure, and involves three main steps: (i) digital representation of the material structure, (ii) extraction of a comprehensive set of structure measures using the framework of n-point spatial correlations, and (iii) identification of data-driven low dimensional measures using principal component analyses. These novel protocols, applied on an ensemble of structure datasets output from molecular dynamics (MD) simulations, have successfully classified the datasets based on several model input parameters such as the interatomic potential and the temperature used in the MD simulations. read less P. Cantwell et al., “Estimating the In-Plane Young’s Modulus of Polycrystalline Films in MEMS,” Journal of Microelectromechanical Systems. 2012. link Times cited: 19 Abstract: Polycrystalline films in microelectromechanical systems (MEM… read more Abstract: Polycrystalline films in microelectromechanical systems (MEMS) sometimes have a crystallographic fiber texture that causes their in-plane Young's modulus to differ from the bulk isotropic value, which influences device behavior, lifetime, and reliability. We estimate the in-plane Young's modulus of electrodeposited nickel bridges in radio-frequency MEMS devices by measuring the crystallographic texture using X-ray diffraction and then computing a texture-weighted average of the single-crystal elastic coefficients. The nickel bridges have a 001 fiber texture and are predicted to have an in-plane Young's modulus of 195-200 GPa, about 5-7% less than the bulk isotropic value of 210 GPa. The method presented here takes into account the full distribution of crystallite orientations to predict the in-plane Young's modulus. The method is rapid, general, and capable of estimating the in-plane Young's modulus of polycrystalline film components in individual MEMS devices in an array, making it ideal for MEMS design, analysis, and quality control. read less J. Cho, “Coupled 3D Dislocation Modeling at Nano- and Micro-Scales.” 2017. link Times cited: 4 Abstract: The performance of crystalline materials varies depending on… read more Abstract: The performance of crystalline materials varies depending on the considered scale. To understand the size dependence of materials properties, the interaction and evolution of defects are essential. As such, the role played by dislocations is crucial for modeling metallic materials. In essence, a dislocation is a default in the crystalline periodicity that creates long-range stress fields, which makes the modeling of dislocation dynamics a challenging problem. This thesis concentrates on the development of a novel multiscale method, which couples concurrently dislocation dynamics at nano- and micro-scales. A version of this method, the \textit{Coupled Atomistic and Discrete Dislocations} (CADD), exists for two-dimensional problems. Its three-dimensional extension (CADD3d) is developed theoretically, and then implemented including the necessary parallel computing aspects. The proposed model requires two main building blocks, which are linked to general dislocation properties. The first component is the correction field of the linear elasticity solution for dislocation cores. The core structures are pre-computed by modeling straight dislocations with arbitrary mixed angles using atomistic simulations. The obtained results are validated by extending the variational Peierls-Nabarro method. Finally, the templates including the core correction field are generated from the calculated core structures. The second building block is the mobility law of dislocations. The dislocation mobilities for several orientations and temperatures are studied with atomistic simulations, and validated by comparisons to theoretical models. The mobility law is characterized by two damping mechanisms, the phonon viscosity and the phonon radiation effects. CADD3d is then examined by studying several benchmark problems, which prove that the CADD3d method is a valid approach to couple atomistic and discrete dislocation dynamics including when multiple curved dislocations dynamics have to be considered. Furthermore, to highlight the applicability of CADD3d for material plasticity problems, a Frank-Read source in an aluminum alloy is studied. The application result provides interesting insights on the mechanisms of solid-solution strengthening and grain-hardening effects at the nano and micro scales. read less A. Tehranchi and W. Curtin, “Atomistic study of hydrogen embrittlement of grain boundaries in nickel: I. Fracture,” Journal of The Mechanics and Physics of Solids. 2017. link Times cited: 85 K. Choudhary, A. Biacchi, S. Ghosh, L. Hale, A. Walker, and F. Tavazza, “High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields,” Journal of Physics: Condensed Matter. 2018. link Times cited: 16 Abstract: In this work, we present an open access database for surface… read more Abstract: In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic activities. FFs are often designed for a specific application, hence, this database allows the user to understand whether a FF is suitable for investigating particular defect and surface-related material properties. The FF results are compared to density functional theory and experimental data whenever applicable for validation. At present, we have 17 506 surface energies and 1000 vacancy formation energies calculation in our database and the database is still growing. All the data generated, and the computational tools used, are shared publicly at the following websites: www.ctcms.nist.gov/~knc6/periodic.html, https://jarvis.nist.gov and https://github.com/usnistgov/jarvis. Approximations used during the high-throughput calculations are clearly mentioned. Using some of the example cases, we show how our data can be used to directly compare different FFs for a material and to interpret experimental findings such as using Wulff construction for predicting equilibrium shape of nanoparticles. Similarly, the vacancy formation energies data can be useful in understanding diffusion related properties. read less M. Baskes, X. Sha, J. E. Angelo, and N. Moody, “COMMENT: Trapping of hydrogen to lattice defects in nickel,” Modelling and Simulation in Materials Science and Engineering. 1995. link Times cited: 309 Abstract: This paper addresses the energy associated with the trapping… read more Abstract: This paper addresses the energy associated with the trapping of hydrogen to defects in a nickel lattice. Several dislocations and grain boundaries which occur in nickel are studied. The dislocations include an edge, a screw, and a Lomer dislocation in the locked configuration, i.e. a Lomer-Cottrell lock (LCL). For both the edge and screw dislocations, the maximum trap site energy is approximately 0.1 eV occurring in the region where the lattice is in tension approximately 3-4 angstroms from the dislocation core. For the Lomer-Cottrell lock, the maximum binding energy is 0.33 eV and is located at the core of the a/6(110) dislocation. Several low-index coincident site lattice grain boundaries are investigated, specifically the Sigma 3(112), Sigma 9(221) and Sigma 11(113) tilt boundaries. The boundaries all show a maximum binding energy of approximately 0.25 eV at the tilt boundary. Relaxation of the boundary structures produces an asymmetric atomic structure for both the Sigma 3 and Sigma 9 boundaries and a symmetric structure for the Sigma 11 tilt boundary. The results of this study can be compared to recent experimental studies showing that the activation energy for hydrogen-initiated failure is approximately 0.3-0.4 eV in the Fe-based superalloy IN903. From the results of this comparison it can be concluded that the embrittlement process is likely associated with the trapping of hydrogen to grain boundaries and Lomer-Cottrell locks. read less J. Li, A. Hallil, A. Metsue, A. Oudriss, J. Bouhattate, and X. Feaugas, “Antagonist effects of grain boundaries between the trapping process and the fast diffusion path in nickel bicrystals,” Scientific Reports. 2021. link Times cited: 9 S. Longbottom and P. Brommer, “Uncertainty quantification for classical effective potentials: an extension to potfit,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 12 Abstract: Effective potentials are an essential ingredient of classica… read more Abstract: Effective potentials are an essential ingredient of classical molecular dynamics (MD) simulations. Little is understood of the consequences of representing the complex energy landscape of an atomic configuration by an effective potential or force field containing considerably fewer parameters. The probabilistic potential ensemble method has been implemented in the potfit force matching code. This introduces uncertainty quantification into the interatomic potential generation process. Uncertainties in the effective potential are propagated through MD to obtain uncertainties in quantities of interest (QoI), which are a measure of the confidence in the model predictions. We demonstrate the technique using three potentials for nickel: two simple pair potentials, Lennard-Jones and Morse, and a local density dependent embedded atom method potential. A potential ensemble fit to density functional theory (DFT) reference data is constructed for each potential to calculate the uncertainties in lattice constants, elastic constants and thermal expansion. We quantitatively illustrate the cases of poor model selection and fit, highlighted by the uncertainties in the quantities calculated. This shows that our method can capture the effects of the error incurred in QoI resulting from the potential generation process without resorting to comparison with experiment or DFT, which is an essential part to assess the predictive power of MD simulations. read less L.-F. Wang, X. Shu, G. Lu, and F. Gao, “Embedded-atom method potential for modeling hydrogen and hydrogen-defect interaction in tungsten,” Journal of Physics: Condensed Matter. 2017. link Times cited: 20 Abstract: An embedded-atom method potential has been developed for mod… read more Abstract: An embedded-atom method potential has been developed for modeling hydrogen in body-centered-cubic (bcc) tungsten by fitting to an extensive database of density functional theory (DFT) calculations. Comprehensive evaluations of the new potential are conducted by comparing various hydrogen properties with DFT calculations and available experimental data, as well as all the other tungsten–hydrogen potentials. The new potential accurately reproduces the point defect properties of hydrogen, the interaction among hydrogen atoms, the interplay between hydrogen and a monovacancy, and the thermal diffusion of hydrogen in tungsten. The successful validation of the new potential confirms its good reliability and transferability, which enables large-scale atomistic simulations of tungsten–hydrogen system. The new potential is afterward employed to investigate the interplay between hydrogen and other defects, including [1 1 1] self-interstitial atoms (SIAs) and vacancy clusters in tungsten. It is found that both the [1 1 1] SIAs and the vacancy clusters exhibit considerable attraction for hydrogen. Hydrogen solution and diffusion in strained tungsten are also studied using the present potential, which demonstrates that tensile (compressive) stress facilitates (impedes) hydrogen solution, and isotropic tensile (compressive) stress impedes (facilitates) hydrogen diffusion while anisotropic tensile (compressive) stress facilitates (impedes) hydrogen diffusion. read less S. Huang, D. Chen, J. Song, D. McDowell, and T. Zhu, “Hydrogen embrittlement of grain boundaries in nickel: an atomistic study,” npj Computational Materials. 2017. link Times cited: 48 K. L. Baker and D. H. Warner, “Extended timescale atomistic modeling of crack tip behavior in aluminum,” Modelling and Simulation in Materials Science and Engineering. 2012. link Times cited: 17 Abstract: Traditional molecular dynamics (MD) simulations are limited … read more Abstract: Traditional molecular dynamics (MD) simulations are limited not only by their spatial domain, but also by the time domain that they can examine. Considering that many of the events associated with plasticity are thermally activated, and thus rare at atomic timescales, the limited time domain of traditional MD simulations can present a significant challenge when trying to realistically model the mechanical behavior of materials. A wide variety of approaches have been developed to address the timescale challenge, each having their own strengths and weaknesses dependent upon the specific application. Here, we have simultaneously applied three distinct approaches to model crack tip behavior in aluminum at timescales well beyond those accessible to traditional MD simulation. Specifically, we combine concurrent multiscale modeling (to reduce the degrees of freedom in the system), parallel replica dynamics (to parallelize the simulations in time) and hyperdynamics (to accelerate the exploration of phase space). Overall, the simulations (1) provide new insight into atomic-scale crack tip behavior at more typical timescales and (2) illuminate the potential of common extended timescale techniques to enable atomic-scale modeling of fracture processes at typical experimental timescales. read less B. Henz, T. Hawa, and M. Zachariah, “Molecular dynamics simulation of the kinetic sintering of Ni and Al nanoparticles,” Molecular Simulation. 2009. link Times cited: 47 Abstract: The kinetic sintering of Ni and Al nanoparticles is consider… read more Abstract: The kinetic sintering of Ni and Al nanoparticles is considered using molecular dynamics simulations. We report on the effects of nanoparticle size on sintering temperature and time, with results showing that surface energy has a slight effect on both results. The effect of surface energy on combustion temperature is limited to nanoparticles of less than 10 nm in diameter. An analysis of the various alloys formed during sintering gives insight into the reaction process. The formation of Al-rich compounds is observed initially with a final equilibration and rapid formation of the eutectic alloy immediately preceded by melting of the Ni nanoparticle. We have observed that nanoparticle size and surface energy are both important factors in determining the adiabatic reaction temperature for this material system at nanoparticle sizes of less than 10 nm in diameter. read less H. S. Park, K. Gall, and J. Zimmerman, “Deformation of FCC nanowires by twinning and slip,” Journal of The Mechanics and Physics of Solids. 2006. link Times cited: 299 D. Spearot, R. Dingreville, and C. O’Brien, “Atomistic Simulation Techniques to Model Hydrogen Segregation and Hydrogen Embrittlement in Metallic Materials,” Handbook of Mechanics of Materials. 2019. link Times cited: 5 J. A. Zimmerman, H. Gao, and F. F. Abraham, “Generalized stacking fault energies for embedded atom FCC metals,” Modelling and Simulation in Materials Science and Engineering. 2000. link Times cited: 27 Abstract: Atomistic calculations for the 112 -generalized stacking fau… read more Abstract: Atomistic calculations for the 112 -generalized stacking fault (GSF) energy curve are performed for various embedded atom models of FCC metals. Models include those by Voter and Chen; Angelo, Moody and Baskes; Oh and Johnson; Mishin and Farkas; and Ercolessi and Adams. The resulting curves show similar characteristics but vary in their agreement with the experimental estimates of the intrinsic stacking fault energy, sf , and with density functional theory (DFT) calculations of the GSF curve. These curves are used to obtain estimates of the unstable stacking fault energy, us , a quantity used in a criterion for dislocation nucleation. Curves for nickel and copper models show the theoretically expected skewed sinusoidal shape; however, several of the aluminium models produce an irregularly shaped GSF curve. Copper and aluminium values for us are underestimates of calculations from DFT, although some of the nickel models produce a value matching one of the available DFT results. Values for sf are either fitted to, or underestimate, the measured results. For use in simulations, the authors recommend using the Voter and Chen potential for copper, and either the Angelo, Moody and Baskes potential or the Voter and Chen potential for nickel. None of the potentials model aluminium well, indicating the need for a more-advanced empirical potential. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_418978237058_005
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005
DOI	10.25950/3ea7788d https://doi.org/10.25950/3ea7788d https://commons.datacite.org/doi.org/10.25950/3ea7788d
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.0
Potential Type	eam

Previous Version	EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_004

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 2.39619e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
P The model is C^1 continuous. This means that the model has continuous energy and continuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

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

Species: Ni

Species: Al

Species: H

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: Al

Species: Ni

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: H

Species: Ni

Species: Al

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: Ni

Species: H

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: Ni

Species: H

Species: Al

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.

Species: Al

Species: Ni

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.

Species: Ni

Species: Al

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: Al

Species: Ni

Species: H

Cubic Crystal Basic Properties Table

Species: Al

Species: H

Species: Ni

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 Al v004	view	4547
Cohesive energy versus lattice constant curve for bcc Ni v004	view	3581
Cohesive energy versus lattice constant curve for diamond Al v004	view	3819
Cohesive energy versus lattice constant curve for diamond Ni v004	view	3760
Cohesive energy versus lattice constant curve for fcc Al v004	view	4845
Cohesive energy versus lattice constant curve for fcc Ni v004	view	4547
Cohesive energy versus lattice constant curve for sc Al v004	view	9057
Cohesive energy versus lattice constant curve for sc Ni v004	view	3720

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 AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d at zero temperature and pressure v000		view	135609

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 Al at zero temperature v006	view	1535
Elastic constants for bcc H at zero temperature v006	view	2303
Elastic constants for bcc Ni at zero temperature v006	view	2047
Elastic constants for diamond Al at zero temperature v001	view	5534
Elastic constants for diamond H at zero temperature v001	view	7997
Elastic constants for fcc Al at zero temperature v006	view	1631
Elastic constants for fcc H at zero temperature v006	view	2655
Elastic constants for fcc Ni at zero temperature v006	view	5054
Elastic constants for sc Al at zero temperature v006	view	1535
Elastic constants for sc H at zero temperature v006	view	2527
Elastic constants for sc Ni at zero temperature v006	view	1887

ElasticConstantsHexagonal__TD_612503193866_003

Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

Computes the elastic constants for hcp crystals 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 hcp H at zero temperature		view	5168

ElasticConstantsHexagonal__TD_612503193866_004

Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals 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 hcp Al at zero temperature v004		view	1305
Elastic constants for hcp Ni at zero temperature v004		view	2069

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 AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d v002	view	57277
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B5_oC16_65_ah_bej v002	view	81297
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B_oP16_62_cd_c v002	view	99903
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A4B3_cI112_230_af_g v002	view	1255909
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v002	view	78700
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v002	view	69130
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v002	view	77743
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v002	view	84443
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v002	view	66995
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v002	view	271586
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v002	view	49945
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v002	view	128836
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v002	view	73915
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	92541
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_cF64_227_c_f v002	view	1469318
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_cP4_221_a_c v002	view	58755
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_oC48_63_ad_cfgh v002	view	173956
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_oP24_58_ag_c2gh v002	view	380324
Equilibrium crystal structure and energy for HNi in AFLOW crystal prototype AB_cF8_225_a_b v002	view	63616
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB_cP2_221_a_b v002	view	95118

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 fcc Al v003	view	6194383
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001	view	6004907
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001	view	11830528
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001	view	20056208
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001	view	10338843
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001	view	19773951
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001	view	22842242
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001	view	67313157

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	1440
Equilibrium zero-temperature lattice constant for bcc H v007	view	2239
Equilibrium zero-temperature lattice constant for bcc Ni v007	view	2175
Equilibrium zero-temperature lattice constant for diamond Al v007	view	1919
Equilibrium zero-temperature lattice constant for diamond H v007	view	3359
Equilibrium zero-temperature lattice constant for diamond Ni v007	view	3071
Equilibrium zero-temperature lattice constant for fcc Al v007	view	3711
Equilibrium zero-temperature lattice constant for fcc H v007	view	3551
Equilibrium zero-temperature lattice constant for fcc Ni v007	view	3391
Equilibrium zero-temperature lattice constant for sc Al v007	view	2271
Equilibrium zero-temperature lattice constant for sc H v007	view	1983
Equilibrium zero-temperature lattice constant for sc Ni v007	view	2175

LatticeConstantHexagonalEnergy__TD_942334626465_004

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

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 H		view	32255

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	17287
Equilibrium lattice constants for hcp Ni v005		view	20916

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	486384
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v002		view	820199

PhononDispersionCurve__TD_530195868545_004

Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

Calculates the phonon dispersion relations for fcc lattices and records the results as curves.

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)
Phonon dispersion relations for fcc Al v004		view	49007
Phonon dispersion relations for fcc Ni v004		view	49103

StackingFaultFccCrystal__TD_228501831190_002

Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.

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)
Stacking and twinning fault energies for fcc Al v002		view	4234352
Stacking and twinning fault energies for fcc Ni v002		view	5465417

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 fcc Al v004		view	21369
Broken-bond fit of high-symmetry surface energies in fcc Ni v004		view	29526

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	344838
Monovacancy formation energy and relaxation volume for fcc Ni		view	355955

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	691002
Vacancy formation and migration energy for fcc Ni		view	1409464

Errors

ElasticConstantsCubic__TD_011862047401_006

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

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for HNi in AFLOW crystal prototype AB2_mC6_8_a_2a v002	other	view
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_hR8_167_b_e v002	other	view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_tP4_123_a_ce v002	other	view

LatticeConstantCubicEnergy__TD_475411767977_006

Test	Error Categories	Link to Error page
Equilibrium zero-temperature lattice constant for diamond Al	other	view
Equilibrium zero-temperature lattice constant for diamond Ni	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_005

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

Files

CMakeLists.txt
LICENSE.CDDL
NiAlH_jea.eam.alloy
kimprovenance.edn
kimspec.edn

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EAM_Dynamo__MD_120291908751_005.zip	Zip	Windows archive

Wiki

**Data used in fitting:**

All parameters were fit to experimental data.

The Al-Al pair potential and aluminum electron density (up to a scaling constant; see next paragraph) were fit to the shear elastic constants, vacancy formation energy, and stacking fault energy in pure Al.  The embedding energy for Al was fitted using the bulk modulus, cohesive energy, and lattice constant of pure Al.

The Al-Ni pair potential and the scaling factor used in the aluminum electron density function were fit to the lattice constant and cohesive energy of Ni$$_3$$Al and NiAl, as well as to "...a number of planar fault energies in Ni$$_3$$Al."

The Al-H pair potential was fitted to the activation energy for solution and to diffusion properties of hydrogen in aluminum.

The H-H pair potential was fit to the equilibrium bond length and energy of a H$$_2$$, while the embedding energy function for hydrogen was fit based on "...interactions of nickel with hydrogen and not on any molecular properties of hydrogen."

**Source citation DOI:**

* J.E. Angelo, N.R. Moody, and M.I. Baskes, "Trapping of hydrogen to lattice-defects in nickel," Modelling Simul. Mater. Sci. Engr. 3, 289-307 (1995). 
    - http://dx.doi.org/10.1088/0965-0393/3/3/001

* Correction: M.I. Baskes, X.W. Sha, J.E. Angelo, and N.R. Moody, Modelling Simul. Mater. Sci. Eng. 5, 651-652 (1997).
    - http://dx.doi.org/10.1088/0965-0393/5/6/007

NOTE: There is one important reference currently missing (as of 9/8/2016) from the metadata above.  The above article describes NiH systems, but there is no mention of aluminum within.  Therefore, please also consult:

* M.I. Baskes, J.E. Angelo, and N.R. Moody, "Atomistic calculations of hydrogen interactions with Ni3Al grain boundaries and Ni/Ni3Al interfaces," p.77-90, Hydrogen Effects in Materials, Edited by A.W. Thompson and N.R. Moody (1996).
    - http://dx.doi.org/10.1002/9781118803363.ch6

EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005

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

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