Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ni solidification developed by Mendelev et al. (2012) v05

Matthew J. Kramer; Cai-Zhuang Wang; Mikhail I. Mendelev; S G Hao; Kai-Ming Ho

doi:10.25950/ebd6cbc4

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EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005

Interatomic potential for Nickel (Ni).
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Title A single sentence description.	Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ni solidification developed by Mendelev et al. (2012) v05
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.	An EAM potential designed to simulate the solidification in Ni. This is part of a Ni-Zr potential described in the source citation.
Species The supported atomic species.	Ni
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	This potential was developed to simulate the solidification of Ni.
Content Origin	NIST IPRP (http://www.ctcms.nist.gov/potentials/Ni.html)

Contributor	Mikhail I. Mendelev
Maintainer	Mikhail I. Mendelev
Developer	Matthew J. Kramer Cai-Zhuang Wang Mikhail I. Mendelev S G Hao Kai-Ming Ho
Published on KIM	2018
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Mendelev MI, Kramer MJ, Hao SG, Ho KM, Wang CZ. Development of Interatomic Potentials Appropriate for Simulation of Liquid and Glass Properties of NiZr_2 alloy. Philosophical Magazine. 2012;92(35):4454–69. doi:10.1080/14786435.2012.712220 — (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] Kramer MJ, Wang C-Z, Mendelev MI, Hao SG, Ho K-M. Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ni solidification developed by Mendelev et al. (2012) v05. OpenKIM; 2018. doi:10.25950/ebd6cbc4 [3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 113 Citations (95 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 . haobo Suna and L. K. B’eland, “A molecular dynamics study of path-dependent grain boundary properties in nanocrystals prepared using different methods,” Scripta Materialia. 2021. link Times cited: 7 T. Konnur, K. V. Reddy, and S. Pal, “Effect of variation in inclination angle of Ʃ5 tilt grain boundary on the shock response of Ni bicrystals,” Applied Physics A. 2021. link Times cited: 2 Q. Cao, P.-P. Wang, and D.-hui Huang, “Revisiting the Stokes-Einstein relation for glass-forming melts.,” Physical chemistry chemical physics : PCCP. 2020. link Times cited: 6 Abstract: Molecular dynamics simulations of Ni36Zr64, Cu65Zr35 and Ni8… read more Abstract: Molecular dynamics simulations of Ni36Zr64, Cu65Zr35 and Ni80Al20 were carried out over a broad range of temperature (900-3000 K) to investigate the Stokes-Einstein (SE) relation for glass-forming melts. Our results reproduce experimental structural and transport properties. Results show that the breakdown temperature of the SE relation (TSE) equals the dynamical crossover temperature (TA) and both are roughly twice the glass-transition temperature (Tg) for the three glass-forming melts (TSE = TA ≈ 2.0Tg). The product of the individual component self-diffusion coefficient and viscosity Dαη can be roughly regarded as a constant at the transition zone (a small temperature range around TSE) in which the temperature behaviors of self-diffusion coefficient and viscosity switch from high-temperature Arrhenius to a low-temperature VFT behavior. Below TSE, the decoupling of component diffusion coefficients was found. In particular, the decoupling of component diffusion coefficients can be ascribed to the decoupling of the partial pair structural correlation of components, which can be clearly reflected by the intersection of the high-temperature and low-temperature behaviors of the ratio between the partial pair correlation entropy of components (Sβ2/Sα2). Furthermore, the ratio between the partial pair correlation entropy of components may be used to predict the validity of the SE relation, in the absence of both transport coefficients and atomic coordinates. read less D. Louzguine-Luzgin et al., “Vitrification and nanocrystallization of pure liquid Ni studied using molecular-dynamics simulation.,” The Journal of chemical physics. 2019. link Times cited: 12 Abstract: Structural variation, vitrification, and crystallization pro… read more Abstract: Structural variation, vitrification, and crystallization processes in liquid nickel are simulated on continuous cooling and isothermal holding using a classical molecular-dynamics computer simulation procedure with an embedded-atom method potential at constant pressure. Structural changes are monitored with direct structure observation in the simulation cells, as well as by pair distribution and radial distribution functions created using the atomic coordinates. A cluster analysis is also performed. The crystallization kinetics is analyzed under isothermal conditions by monitoring density and energy variation as a function of time. As a result, a time-temperature-transformation diagram can be constructed over a wide temperature range. read less A. H. Neelav, S. Pal, and C. Deng, “Atomistic investigation of the deformation mechanisms in nanocrystalline Cu with amorphous intergranular films,” Journal of Applied Physics. 2019. link Times cited: 7 Abstract: Grain boundaries in nanocrystalline (NC) materials are impor… read more Abstract: Grain boundaries in nanocrystalline (NC) materials are important as they control the microstructural evolution and act as both sinks and sources for dislocation activities. In order to enhance the absorption of dislocations and restrict the crack nucleation and growth, the conventional grain boundaries can be substituted with amorphous intergranular films (AIFs). In the present atomistic study, we investigated the deformation mechanism of bicrystals and NC Cu specimens with AIF under dynamic and static loading conditions with a particular focus on the influence of grain sizes (3 nm–17 nm) and AIF thicknesses (0.5 nm–1.5 nm). We found that the presence of AIF homogenized the interfacial energy irrespective of the grain orientations and decreased its overall value, which posed a strong effect on the strength of the metallic system. In addition, we observed a shift of the deformation mechanism from that dominated by dislocations to interfacial activities due to the presence of AIF as the grain size or AIF thickness changed. Finally, results from high-temperature creep deformation showed that the NC Cu with AIF had excellent thermal stability despite its small grain size.Grain boundaries in nanocrystalline (NC) materials are important as they control the microstructural evolution and act as both sinks and sources for dislocation activities. In order to enhance the absorption of dislocations and restrict the crack nucleation and growth, the conventional grain boundaries can be substituted with amorphous intergranular films (AIFs). In the present atomistic study, we investigated the deformation mechanism of bicrystals and NC Cu specimens with AIF under dynamic and static loading conditions with a particular focus on the influence of grain sizes (3 nm–17 nm) and AIF thicknesses (0.5 nm–1.5 nm). We found that the presence of AIF homogenized the interfacial energy irrespective of the grain orientations and decreased its overall value, which posed a strong effect on the strength of the metallic system. In addition, we observed a shift of the deformation mechanism from that dominated by dislocations to interfacial activities due to the presence of AIF as the grain size or AIF th... read less S. Pal and M. Meraj, “Investigation of reorganization of a nanocrystalline grain boundary network during biaxial creep deformation of nanocrystalline Ni using molecular dynamics simulation,” Journal of Molecular Modeling. 2019. link Times cited: 5 A. Goryaeva, C. Fusco, M. Bugnet, and J. Amodeo, “Influence of an amorphous surface layer on the mechanical properties of metallic nanoparticles under compression,” Physical Review Materials. 2019. link Times cited: 9 Abstract: This study aims to investigate the role of amorphous surface… read more Abstract: This study aims to investigate the role of amorphous surface layers on the mechanical response of metallic nanoparticles under compression using molecular dynamics simulations. For this purpose, the transferability of three embedded-atom-method (EAM) potentials to model monoatomic Ni glass and amorphous-crystalline structures is examined. Particular attention is paid to the crystallisation rate of the amorphous shell surrounding the crystalline inner structure. Relying on the most appropriate model, the inﬂuence of the amorphous layer on the mechanical response of crystalline-amorphous Ni nanoparticles is further investigated. Regardless of its thickness, the amorphous surface layer signiﬁcantly changes both the effective elastic modulus of the nanoparticle and the ﬂow stress. Besides stress, dislocation nucleation processes as well as the ﬁnal shape of the compressed particles are inﬂuenced by the presence of the amorphous shell. These results bring new insights on the inﬂuence of surface state on the mechanics of metallic nano-objects. read less N. Nenuwe, E. Agbalagba, and E. Enaibe, “Comparative study of thermophysical properties of Nickel in liquid phase,” Ruhuna Journal of Science. 2018. link Times cited: 1 Abstract: The results of molecular dynamics simulations of the self-di… read more Abstract: The results of molecular dynamics simulations of the self-diffusion coefficient (SDC) and viscosity coefficient (VC) of liquid nickel (Ni) in a temperature range of 1720 – 2500K are presented. The temperature dependence of the SDC is determined numerically by molecular simulations with the Embedded Atom Method Finnis-Sinclair (EAMFS) potential as implemented in the Virtual Nano Lab 2017.2. The temperature dependence agrees with the Arrhenius law. Results obtained for SDC are found to overestimate available experimental results, while results for VC underestimated experimental values. Also, the validity of Stokes-Einstein relation was tested in liquid Ni and was found to be valid at all temperatures. read less Z. Pan, V. Borovikov, M. Mendelev, and F. Sansoz, “Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 19 Abstract: An Ag–Ni semi-empirical potential was developed to simulate … read more Abstract: An Ag–Ni semi-empirical potential was developed to simulate the segregation of Ni solutes at Ag grain boundaries (GBs). The potential combines a new Ag potential fitted to correctly reproduce the stable and unstable stacking fault energies in this metal and the existing Ni potential from Mendelev et al (2012 Phil. Mag. 92 4454–69). The Ag–Ni cross potential functions were fitted to ab initio data on the liquid structure of the Ag80Ni20 alloy to properly incorporate the Ag–Ni interaction at small atomic separations, and to the Ni segregation energies at different sites within a high-energy Σ9 (221) symmetric tilt GB. By deploying this potential with hybrid Monte Carlo/molecular dynamics simulations, it was found that heterogeneous segregation and clustering of Ni atoms at GBs and twin boundary defects occur at low Ni concentrations, 1 and 2 at%. This behavior is profoundly different from the homogeneous interfacial dispersion generally observed for the Cu segregation in Ag. A GB transformation to amorphous intergranular films was found to prevail at higher Ni concentrations (10 at%). The developed potential opens new opportunities for studying the selective segregation behavior of Ni solutes in interface-hardened Ag metals and its effect on plasticity. read less K. V. Reddy and S. Pal, “Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study,” Journal of Molecular Modeling. 2018. link Times cited: 15 K. V. Reddy and S. Pal, “Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep,” Journal of Molecular Modeling. 2018. link Times cited: 9 H. Song, Y. Sun, F. Zhang, C. Wang, K. Ho, and M. Mendelev, “Nucleation of stoichiometric compounds from liquid: Role of the kinetic factor,” Physical Review Materials. 2017. link Times cited: 21 Abstract: While the role of the free energy barrier during nucleation … read more Abstract: While the role of the free energy barrier during nucleation is a text-book subject the importance of the kinetic factor is frequently underestimated. We obtained both quantities from molecular dynamics (MD) simulations for the pure Ni and B2 phases in the Ni50Al50 and Cu50Zr50 alloys. The free-energy barrier was found to be higher in Ni but the nucleation rate is much lower in the Ni50Al50 alloy which was attributed to the ordered nature of the B2 phase. Since the Cu50Zr50 B2 phase can has even smaller fraction of the anti-site defects its nucleation is never observed in the MD simulation. read less M. Meraj and S. Pal, “Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal,” Journal of Molecular Modeling. 2017. link Times cited: 14 Y. Sun et al., “Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach.,” Physical review letters. 2017. link Times cited: 36 Abstract: The crystal nucleation from liquid in most cases is too rare… read more Abstract: The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleation of the B2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. Thus, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation. read less S. Pan, S. Feng, J. Qiao, X.-feng Niu, W.-M. Wang, and J. Qin, “A structural signature of the breakdown of the Stokes-Einstein relation in metallic liquids.,” Physical chemistry chemical physics : PCCP. 2017. link Times cited: 4 Abstract: The breakdown of the Stokes-Einstein relation (SER) in three… read more Abstract: The breakdown of the Stokes-Einstein relation (SER) in three model metallic liquids is investigated via molecular dynamics simulations. It is found that the breakdown of SER is closely correlated with the clustering behavior of well-packed atoms. When the SER breaks down, many cluster properties have almost the same value in these metallic liquids. At the breakdown temperature of SER, the temperature dependence of the number of clusters begins to deviate from a linear increase and the average number of well-packed atoms in the clusters reaches about 2, which indicates an increase in structure heterogeneity. Moreover, the size of the largest cluster shows a direct correlation with the SER. Therefore, our study provides a possible structural origin for the breakdown of SER in metallic liquids. read less M. Meraj and S. Pal, “Healing mechanism of nanocrack in nanocrystalline metals during creep process,” Applied Physics A. 2017. link Times cited: 11 R. Rezaei, C. Deng, H. Tavakoli-Anbaran, and M. Shariati, “Deformation twinning-mediated pseudoelasticity in metal–graphene nanolayered membrane,” Philosophical Magazine Letters. 2016. link Times cited: 29 Abstract: In this study, we investigated the deformation behaviour of … read more Abstract: In this study, we investigated the deformation behaviour of metal–graphene nanolayered composites for five face-centred cubic metals under compression using molecular dynamics simulations. It was found that by increasing the thickness of the individual metal layers, the composite strength increased, while the deformation mechanism changed from buckling to deformation twining in Cu, Au and Ag, which was absent in the monolithic form of those metals of the same orientation and size. The deformation twinning was found to be enabled by the graphene layer, which introduced pseudoelasticity and shape memory effects in the nanolayered membrane with more than 15% recoverable compressive strain. read less S. Pan et al., “Structural disorder in metallic glass-forming liquids,” Scientific Reports. 2016. link Times cited: 12 Y.-C. Hu, F. Li, M. Li, H. Bai, and W. Wang, “Structural signatures evidenced in dynamic crossover phenomena in metallic glass-forming liquids,” Journal of Applied Physics. 2016. link Times cited: 31 Abstract: Molecular dynamics simulations were performed to investigate… read more Abstract: Molecular dynamics simulations were performed to investigate dynamic evolution in metallic glass-forming liquids during quenching from high temperature above melting point down to supercooled region. Two crossover temperatures TA and TS (TA > TS) are identified, and their physical meanings are clarified. TA and TS are found to be not only the sign of dynamic crossover phenomena but also the manifestation of two key structure correlation lengths ξs. As temperature decreases below TA, ξs goes beyond the nearest-neighbor distance, resulting in the Arrhenius-to-non-Arrhenius transition of structural relaxation time and the failure of Stokes-Einstein (SE) relation. As TS is traversed, the increase rate of ξs reaches the maximum, leading to the simultaneous appearance of dynamical heterogeneity and fractional SE relation. It is further found that structure correlation increases much faster than dynamic correlation, playing a role of structural precursor for dynamic evolution in liquids. Thus, a structural link ... read less M. Meraj and S. Pal, “The Effect of Temperature on Creep Behaviour of Porous (1 at.%) Nano Crystalline Nickel,” Transactions of the Indian Institute of Metals. 2016. link Times cited: 15 M. Aramfard and C. Deng, “Interaction of shear-coupled grain boundary motion with crack: Crack healing, grain boundary decohesion, and sub-grain formation,” Journal of Applied Physics. 2016. link Times cited: 14 Abstract: Stress-driven grain boundary motion is one of the main mecha… read more Abstract: Stress-driven grain boundary motion is one of the main mechanisms responsible for microstructural evolution in polycrystalline metals during deformation. In this research, the interaction of shear-coupled grain boundary motion (SCGBM) in face-centered cubic metals with crack, which is a common type of structural defects in engineering materials, has been studied by using molecular dynamics simulations in simple bicrystal models. The influences of different parameters such as metal type, temperature, grain boundary structure, and crack geometry have been examined systematically. Three types of microstructural evolution have been identified under different circumstances, namely, crack healing, grain boundary decohesion, and sub-grain formation. The underlying atomistic mechanisms for each type of SCGBM-crack interaction, particularly grain boundary decohesion and crack healing, have also been examined. It is found that crack healing is generally favoured during the SCGBM-crack interaction at relatively high... read less N. B. Weingartner and Z. Nussinov, “Probing local structure in glass by the application of shear,” Journal of Statistical Mechanics: Theory and Experiment. 2016. link Times cited: 3 Abstract: The glass transition remains one of the great unsolved myste… read more Abstract: The glass transition remains one of the great unsolved mysteries of contemporary condensed matter physics. When crystallization is bypassed by rapid cooling, a supercooled liquid, retaining amorphous particle arrangement, results. The physical phenomenology of supercooled liquids is as vast as it is interesting. Most significant, the viscosity of the supercooled liquid displays an incredible increase over a narrow temperature range. Eventually, the supercooled liquid ceases to flow, becomes a glass, and gains rigidity and solid-like behaviors. Understanding what underpins the monumental growth of viscosity, and how rigidity results without long range order is a long-sought goal. Furthermore, discerning what role local structure plays in the kinetics of supercooled liquids remains an open question. Many theories of the glassy slowdown require the growth of static lengthscale related to structure with lowering of the temperature and provide a link between slowdown and propagation of ‘amorphous order’. In light of this, we examine the recently proposed shear penetration depth in the context of other length scales and its relation to local structure. We provide numerical data, based on the simulations of NiZr2, illustrating that this length scale exhibits dramatic growth upon approach to the glass transition and further discuss this in relation to percolating structural connectivity in similar glassforming systems. read less N. B. Weingartner, R. Soklaski, K. Kelton, and Z. Nussinov, “A Dramatically Growing Shear Rigidity Length Scale in a Supercooled Glass Former (NiZr_2),” Physical Review B. 2015. link Times cited: 7 Abstract: Finding a suitably growing length scale that increases in ta… read more Abstract: Finding a suitably growing length scale that increases in tandem with the immense viscous slowdown of supercooled liquids is an open problem associated with the glass transition. Here, we define and demonstrate the existence of one such length scale which may be experimentally verifiable. This is the length scale over which external shear perturbations appreciably penetrate into a liquid as the glass transition is approached. We provide simulation based evidence of its existence, and its growth by at least an order of magnitude, by using molecular dynamics simulations of NiZr2, a good fragile glass former. On the probed timescale, upon approaching the glass transition temperature from above, this length scale, {\xi} is also shown to be consistent with Ising-like scaling. Furthermore, we demonstrate the possible scaling of {\xi} about the temperature at which super-Arrhenius growth of viscosity, and a marked growth of the penetration depth sets in. Our simulation results suggest that upon supercooling, marked initial increase of the shear penetration depth in fluids may occur in tandem with the breakdown of the Stokes-Einstein relation. read less X. Lei, C. Li, X. Shi, X. Xu, and Y. Wei, “Notch strengthening or weakening governed by transition of shear failure to normal mode fracture,” Scientific Reports. 2015. link Times cited: 40 M. Övün, M. Kramer, and Y. E. Kalay, “Structural modeling of liquid and amorphous Al 91 Tb 9 by Monte Carlo simulations,” Journal of Non-crystalline Solids. 2014. link Times cited: 6 C. Becker et al., “Thermodynamic modelling of liquids: CALPHAD approaches and contributions from statistical physics,” physica status solidi (b). 2014. link Times cited: 32 Abstract: We describe current approaches to thermodynamic modelling of… read more Abstract: We describe current approaches to thermodynamic modelling of liquids for the CALPHAD method, the use of available experimental methods and results in this type of modelling, and considerations in the use of atomic‐scale simulation methods to inform a CALPHAD approach. We begin with an overview of the formalism currently used in CALPHAD to describe the temperature dependence of the liquid Gibbs free energy and outline opportunities for improvement by reviewing the current physical understanding of the liquid. Brief descriptions of experimental methods for extracting high‐temperature data on liquids and the preparation of undercooled liquid samples are presented. Properties of a well‐determined substance, B2 O3, including the glass transition, are then discussed in detail to emphasize specific modelling requirements for the liquid. We then examine the two‐state model proposed for CALPHAD in detail and compare results with experiment and theory, where available. We further examine the contributions of atomic‐scale methods to the understanding of liquids and their potential for supplementing available data. We discuss molecular dynamics (MD) and Monte Carlo methods that employ atomic interactions from classical interatomic potentials, as well as contributions from ab initio MD. We conclude with a summary of our findings. read less L. Wu, Y. Zhu, H. Wang, and M. Li, “Crystal–melt coexistence in fcc and bcc metals: a molecular-dynamics study of kinetic coefficients,” Modelling and Simulation in Materials Science and Engineering. 2021. link Times cited: 5 Abstract: As a sequel to the previous paper on the calculation of the … read more Abstract: As a sequel to the previous paper on the calculation of the crystal–melt interface free energy (2021 Materialia 15 100962), here we report the results on the kinetic coefficients using molecular dynamics simulations performed on six fcc metals and four bcc metals with the intention to compare the crystal structural influence. We found that the calculated kinetic coefficients are well described by the model by Broughton, Gilmer and Jackson (1982 Phys. Rev. Lett. 49 1496), and in particular, they exhibit varying degrees of anisotropy. We reveal that the anisotropies are related to the fluctuation of the crystal–melt interfaces, which causes the increase of the actual interface area in melting or solidification. The kinetic coefficients always display asymmetry between the solidification and melting process, and the difference is much more pronounced for the (111) interfaces in fcc metals which have the highest anisotropy. We found that the atomic mechanisms of the kinetic behaviors of these interfaces are closely related to the formation of twin-crystal domains during solidification, which delays the solidification process and consequently causes a decrease in the calculated kinetic coefficients. read less H. Kang, Y. Zhang, J. Wang, S. Feng, and L. Wang, “Uncovering the mechanism of dynamics in metallic glass-forming liquids based on local symmetry entropy,” Modelling and Simulation in Materials Science and Engineering. 2021. link Times cited: 2 Abstract: Molecular dynamics simulations were performed to investigate… read more Abstract: Molecular dynamics simulations were performed to investigate the relationship of structure-dynamics in metallic glass-forming liquids. Fundamentally, it is found the degree of local symmetry plays an important role in the dynamics of glass-forming liquids. The local symmetry entropy is proposed and used for quantifying the degree of local symmetry. Local symmetry entropy is related to the rearrangements of a cage and translational diffusion. Particularly, the diffusion coefficient of metallic glass-forming liquids can be described by a local symmetry entropy scaling. Further exploration shows local symmetry entropy has a well linear correlation with two-pair entropy, suggesting that the decrease of symmetry entropy can contribute to the decrease of thermodynamic entropy in undercooled liquids in the cooling process. read less L. Pei, C. Lu, Q. Tang, K. Tieu, X. Zhao, and L. Zhang, “A dual fracture transition mechanism in nanotwinned Ni,” Materials Letters. 2018. link Times cited: 1 J. Hang and D. Tao, “Estimation of Two Component Activities of Binary Liquid Alloys by the Pair Potential Energy Containing a Polynomial of the Partial Radial Distribution Function,” Metals. 2023. link Times cited: 0 Abstract: An investigation of partial radial distribution functions an… read more Abstract: An investigation of partial radial distribution functions and atomic pair potentials within a system has established that the existing potential functions are rooted in the assumption of a static arrangement of atoms, overlooking their distribution and vibration. In this study, Hill’s proposed radial distribution function polynomials are applied for the pure gaseous state to a binary liquid alloy system to derive the pair potential energy. The partial radial distribution functions of 36 binary liquid alloy systems from the literature were used to bring in four thermodynamic models for validation. Results show that the molecular interaction volume model (MIVM) and regular solution model (RSM) outperform other models when an asymmetric method is used to calculate the partial radial distribution function. The MIVM exhibits an average SD of 0.095 and an average ARD of 32.2%. Similarly, the RSM demonstrates an average SD of 0.078 and an ARD of 32.2%. The Wilson model yields an average SD of 0.124 and an average ARD of 226%. The nonrandom two-liquid (NRTL) model exhibits an average SD of 0.225 and an average ARD of 911%. On applying the partial radial distribution function symmetry method, the MIVM and RSM outperform the other models, with an average SD of 0.143 and an average ARD of 165.9% for the MIVM. The RSM yields an average SD of 0.117 and an average ARD of 208.3%. The Wilson model exhibits the average values of 0.133 and 305.6% for SD and ARD, respectively. The NRTL model shows an average SD of 0.200 and an average ARD of 771.8%. Based on this result, the influence of the symmetry degree on the thermodynamic model is explored by examining the symmetry degree as defined by the experimental activity curves of the two components. read less A. Verma, O. K. Johnson, G. Thompson, I. Chesser, S. Ogata, and E. Homer, “Insights into factors that affect non-Arrhenius migration of a simulated incoherent Σ3 grain boundary,” Acta Materialia. 2023. link Times cited: 2 F. Baras, O. Politano, Y. Li, and V. Turlo, “A Molecular Dynamics Study of Ag-Ni Nanometric Multilayers: Thermal Behavior and Stability,” Nanomaterials. 2023. link Times cited: 2 Abstract: Nanometric multilayers composed of immiscible Ag and Ni meta… read more Abstract: Nanometric multilayers composed of immiscible Ag and Ni metals were investigated by means of molecular dynamics simulations. The semi-coherent interface between Ag and Ni was examined at low temperatures by analyzing in-plane strain and defect formation. The relaxation of the interface under annealing conditions was also considered. With increasing temperature, a greater number of atomic planes participated in the interface, resulting in enhanced mobility of Ag and Ni atoms, as well as partial dissolution of Ni within the amorphous Ag. To mimic polycrystalline layers with staggered grains, a system with a triple junction between a silver single layer and two grains of nickel was examined. At high temperatures (900 K and 1000 K), the study demonstrated grain boundary grooving. The respective roles of Ni and Ag mobilities in the first steps of grooving dynamics were established. At 1100 K, a temperature close but still below the melting point of Ag, the Ag layer underwent a transition to an amorphous/premelt state, with Ni grains rearranging themselves in contact with the amorphous layer. read less R. Murzaev, K. Krylova, and J. Baimova, “Thermal Expansion and Thermal Conductivity of Ni/Graphene Composite: Molecular Dynamics Simulation,” Materials. 2023. link Times cited: 0 Abstract: In the present work, the thermal conductivity and thermal ex… read more Abstract: In the present work, the thermal conductivity and thermal expansion coefficients of a new morphology of Ni/graphene composites are studied by molecular dynamics. The matrix of the considered composite is crumpled graphene, which is composed of crumpled graphene flakes of 2–4 nm size connected by van der Waals force. Pores of the crumpled graphene matrix were filled with small Ni nanoparticles. Three composite structures with different sizes of Ni nanoparticles (or different Ni content—8, 16, and 24 at.% Ni) were considered. The thermal conductivity of Ni/graphene composite was associated with the formation of a crumpled graphene structure (with a high density of wrinkles) during the composite fabrication and with the formation of a contact boundary between the Ni and graphene network. It was found that, the greater the Ni content in the composite, the higher the thermal conductivity. For example, at 300 K, λ = 40 W/(mK) for 8 at.% Ni, λ = 50 W/(mK) for 16 at.% Ni, and λ = 60 W/(mK) for 24 at.% Ni. However, it was shown that thermal conductivity slightly depends on the temperature in a range between 100 and 600 K. The increase in the thermal expansion coefficient from 5 × 10−6 K−1, with an increase in the Ni content, to 8 × 10−6 K−1 is explained by the fact that pure Ni has high thermal conductivity. The results obtained on thermal properties combined with the high mechanical properties of Ni/graphene composites allow us to predict its application for the fabrication of new flexible electronics, supercapacitors, and Li-ion batteries. read less K. C. Katakam, G. Katakareddi, K. K. Mehta, and N. Yedla, “Mechanical stability and microstructural evolution during torsion in pristine and defect nickel nanowires of different orientations: a molecular dynamics simulation study,” Molecular Simulation. 2023. link Times cited: 0 Abstract: ABSTRACT In the present study, torsional deformation behavio… read more Abstract: ABSTRACT In the present study, torsional deformation behaviour and microstructural evolution in perfect and defect nickel nanowires (NWs) of different orientations is investigated. The studies are performed using molecular dynamics (MD) simulations. The torsion test is carried out at temperatures of 300 and 1200 K by applying a torque load of 0.02° ps−1. At the temperature of 300 K, the orientation NW yields at a higher torsional angle (θ [010] = 55.6°); than the NWs with ( = 39.8°) and (θ [111] = 48.8°) orientations. The orientation NW shows homogeneous plastic deformation by emitting coaxial dislocations throughout the length of the NW, whereas it is found to be heterogeneous in the other orientations. Twist boundaries are formed in [010] and in [111] orientations which are a rectangular array of dislocations in the former and a hexagonal array of dislocations in the latter orientations. Defects lower the torsional angle (critical) at which yielding occurs and is significant in the NWs when the defects are nearer to the surface. Furthermore, defect NWs are found to show pronounced strain localisation. The size effect studies show smaller is stronger, and the critical angle decreases with an increase in the temperature of deformation. read less H. Zhang, C. Luo, Z. Zheng, and Y. Han, “Effects of size ratio on particle packing in binary glasses,” Acta Materialia. 2023. link Times cited: 1 F. Chen, Z. Nussinov, and K. Kelton, “Crystal nucleation and growth in liquids: Cooperative atom attachment and detachment,” Physical Review B. 2022. link Times cited: 1 Abstract: Classical theories of crystal nucleation and growth from the… read more Abstract: Classical theories of crystal nucleation and growth from the liquid assume activated processes that are interface limited, with the atoms individually joining the growing interface by jumps that occur at a rate that is determined by the diffusion coefficient in the liquid phase. These assumptions are in contradiction with the results of molecular dynamics studies that are presented here for supercooled Ni and Al20Ni60Zr20. Instead of diffusion-based attachment across the interface, atoms join the interface by making small changes so as to match the orientational order parameter of the nucleating crystal. Further, instead of joining individually multiple atoms join cooperatively, with the number of cooperative atoms increasing with decreasing temperature. read less B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 J. Q. Wu, H. P. Zhang, Y. F. He, and M. Z. Li, “Unsupervised machine learning study on structural signature of glass transition in metallic glass-forming liquids,” Acta Materialia. 2022. link Times cited: 2 L. Liu et al., “On the calculation of crystal–melt interface free energy and interface stiffness using Ni as a model system,” Journal of Applied Physics. 2022. link Times cited: 0 Abstract: Both interface free energy and interface stiffness are cruci… read more Abstract: Both interface free energy and interface stiffness are crucial parameters in governing the interface morphologies of crystal–melt coexistence systems from which different methods were reported separately to determine these parameters in turn. However, the correlation among these methods has not been a concern in previous research studies. In this work, we created two Ni models of crystal–melt coexistence systems based on a basic crystal–melt interface kinetic equation. Then, the interface stiffness, interface free energy, and anisotropy parameters were calculated using three methods, which are the capillary fluctuation method, critical nucleus method, and modified critical nucleus method. The results are in good agreement with each other. Meanwhile, the interface free energies calculated in our work agree well with the values from experiments and existing simulations. read less E.-A. Picard and F. Sansoz, “Ni Solute Segregation and Associated Plastic Deformation Mechanisms into Random FCC Ag, BCC Nb and HCP Zr Polycrystals,” Acta Materialia. 2022. link Times cited: 5 S. Chen, Q.-X. Bai, H. Wang, Y. Dou, and W. Guo, “Controlled growth of large-area monolayer graphene on Ni (110) facet: Insight from molecular dynamics simulation,” Physica E: Low-dimensional Systems and Nanostructures. 2022. link Times cited: 4 J. Q. Wu, H. P. Zhang, and M. Z. Li, “Common structural basis of short- and long-time relaxation dynamics in metallic glass-forming liquids,” Computational Materials Science. 2022. link Times cited: 1 S. Shcherbinin, K. Krylova, G. Chechin, E. Soboleva, and S. Dmitriev, “Delocalized nonlinear vibrational modes in fcc metals,” Commun. Nonlinear Sci. Numer. Simul. 2022. link Times cited: 11 K. C. Katakam and N. Yedla, “Tensile and creep behavior of nickel nanowires containing volume defects: Insight into the deformation mechanisms and microstructural evolution using molecular dynamics simulations,” Materials Chemistry and Physics. 2021. link Times cited: 5 F. Shuang, Z. Dai, and K. Aifantis, “Strengthening in Metal/Graphene Composites: Capturing the Transition from Interface to Precipitate Hardening.,” ACS applied materials & interfaces. 2021. link Times cited: 22 Abstract: A promising materials engineering method for improving the s… read more Abstract: A promising materials engineering method for improving the strength of crystalline materials is to add obstacles to dislocation motion that induce interface hardening (IH) or precipitate hardening (PH). In this study, molecular dynamics simulations are performed for Ni/graphene composites, revealing for the first time that graphene can strengthen the Ni matrix not only strictly via IH or PH but also through a continuous transition between the two. When graphene behaves like an interface, dislocation pileups form, whereas when it behaves as a precipitate, complex Orowan looping occurs by dislocation cross-slip. IH transitions to PH when the integrity of the graphene-dislocation configuration (GDC) deteriorates, leading to a reduced strengthening effect. Furthermore, the deformation of graphene is found to be an effective signature to indicate the real-time strengthening. This observation relates the graphene strengthening effect on metals to a combination of parameters, such as the GDC integrity, graphene deformation, and dislocation evolution, opening an avenue to tune the mechanical properties by controlling the dislocation movements and manipulating the dislocation-obstacle interaction mechanisms. read less H. Sun and C. V. Singh, “A molecular dynamics study of dislocation ejection and shear coupling associated with incoherent twin boundary migration,” Materialia. 2021. link Times cited: 2 A. Malti, A. Kardani, and A. Montazeri, “An insight into the temperature-dependent sintering mechanisms of metal nanoparticles through MD-based microstructural analysis,” Powder Technology. 2021. link Times cited: 14 N. Yedla, “Strain controlled fatigue response of large-scale perfect and defect nickel nanowires: A molecular dynamics study.,” Journal of molecular graphics & modelling. 2021. link Times cited: 4 L. Wu, H. Wang, Y. Zhu, and M. Li, “Crystal-melt coexistence in FCC and BCC metals: A molecular-dynamics study of crystal-melt interface free energies,” Materialia. 2021. link Times cited: 6 H. Jiang et al., “Direct observation of atomic-level fractal structure in a metallic glass membrane.,” Science bulletin. 2021. link Times cited: 10 K. C. Katakam and N. Yedla, “Crack velocities and microstructural investigations in nickel nanowires with crack, crack-defect under mode-I and bending using large-scale molecular dynamics simulations,” Superlattices and Microstructures. 2020. link Times cited: 6 Y. Wu, T. Zhou, R. Yu, Q. Lai, H. Wang, and J. You, “A New Crystallization Pattern of Nested Tetrahedral Lamellar Structure for the Face-Centered Cubic Metals with Low Stacking Fault Energy,” MatSciRN: Other Materials Performance (Topic). 2020. link Times cited: 7 Abstract: It's well known that the lamellar (LAM) and five-fold-t… read more Abstract: It's well known that the lamellar (LAM) and five-fold-twinning (FFT) structures are two primary patterns during the early crystallization stage of FCC (face-centered cubic) metals. In this letter, we add a new third one, i.e. a nested tetrahedral lamellar (NTL) structure. In common with LAM and FFT, NTL is also a mixture of FCC and HCP (hexagonal close-packed). Differently, NTL has four tetrahedral growth orientations corresponding to four cellular bulges and a central core of tetrahedral shells nested one-by-one. This NTL acts also as the precursor of FFT and it has great differences in growth morphology and kinetics with LAM. read less M. Kappeler, A. Marusczyk, and B. Ziebarth, “Simulation of nickel surfaces using ab-initio and empirical methods,” Materialia. 2020. link Times cited: 2 K. C. Katakam and N. Yedla, “Influence of orientation and temperature on the mechanical properties and deformation behavior of nickel nanowire under bending: A large scale molecular dynamics simulation,” Materials Today: Proceedings. 2020. link Times cited: 4 P. Bhuyan, K. V. Reddy, S. K. Pradhan, S. Pal, R. Mitra, and S. Mandal, “A potential insight into the serration behaviour of Σ3n (n≤3) boundaries in Alloy 617,” Materials Chemistry and Physics. 2020. link Times cited: 12 K. C. Katakam and N. Yedla, “Deformation Behaviour of Single Linear Surface Defect Nickel Nanowire at Different Temperatures Studied by Molecular Dynamics Simulations,” Materials Science Forum. 2020. link Times cited: 0 Abstract: The mechanical properties and deformation mechanism of nicke… read more Abstract: The mechanical properties and deformation mechanism of nickel nanowire of dimension 100 Å (x-axis) × 1000 Å (y-axis) × 100 Å (z-axis) containing a single linear surface defect is studied at different temperatures using molecular dynamics simulations. The defect is created by deleting a row of atoms on the surface and is inclined at 25° to the loading axis. The tensile test is carried out at 0.01 K, 10 K, 100 K and 300 K temperature and 108 s-1strain rate. To determine the effect of temperature on the stress-strain curves, fracture and failure mechanism, a thorough investigation has taken place. Maximum strength of 21.26 GPa is observed for NW deformed at 0.01 K temperature and the strength decreased with increase in temperature. Through slip lines, the deformation relief pattern taken place by developing the extrusion areas along with intrusion over the surface defect area in all NWs deformed at respective temperatures. Further it is observed that fracture strains decrease with increase in temperature. After yielding, stacking faults associated with dislocations are generated by slip on all four {111} planes. Different type of dislocations with both intrinsic and extrinsic stacking faults are noticed. Out of all dislocation densities, Shockley partial dislocation densities has recorded a maximum value. read less M. Meraj and S. Pal, “An Anomaly in Creep Property Dependence on Grain Size for Ultrafine Grain Nanocrystalline Nickel at Higher Creep Temperature,” Materials Science Forum. 2020. link Times cited: 1 Abstract: In this present study, molecular dynamics simulation of cree… read more Abstract: In this present study, molecular dynamics simulation of creep for ultrafine grain NC Ni specimens with different grain sizes have been carried out under a constant 1 GPa applied load for various creep temperatures to study the dependence of grain growth on creep temperature and grain size during creep process and its influence on creep properties. It is observed that the extent of grain growth in ultrafine grain NC Ni during creep deformation process is more if creep in creep temperature is higher. A noteworthy anomaly, that is NC Ni with smaller grain exhibits better creep property compared to NC Ni with larger grain, is observed in case of higher creep temperatures (i.e. around or greater than 1400K). read less S. Y. Liu et al., “Tracing intermediate phases during crystallization in a Ni–Zr metallic glass,” Acta Materialia. 2020. link Times cited: 6 E. Fransson and P. Erhart, “Defects from phonons: Atomic transport by concerted motion in simple crystalline metals,” Acta Materialia. 2019. link Times cited: 11 K. V. Reddy, M. Meraj, and S. Pal, “Molecular dynamics simulation based investigation of strain induced crystallization of nickel metallic glass,” Materials Chemistry and Physics. 2019. link Times cited: 7 H. Sun, S.-W. Fu, C. Chen, Z. Wang, and C. V. Singh, “Kinetics of annealing-induced detwinning in chemical vapor deposited nickel,” Acta Materialia. 2019. link Times cited: 6 H. Peng et al., “Chemical effect on the structural and dynamical properties in Zr-Ni-Al liquids,” Physical Review B. 2019. link Times cited: 9 Abstract: We develop an embedded-atom method (EAM) model to perform cl… read more Abstract: We develop an embedded-atom method (EAM) model to perform classical molecular-dynamics computer simulations of a model of Zr-Ni-Al ternary melts, based on the existing binary ones. The EAM potential is validated against a broad range of experimental data for the liquid melt, including both static-structure factors and dynamical data on the mass-transport coefficients. We use our simulation model to address the structural and dynamical changes induced by a systematic replacement of Zr by Al in ${\mathrm{Zr}}_{75\ensuremath{-}x}{\mathrm{Ni}}_{25}{\mathrm{Al}}_{x}\phantom{\rule{4pt}{0ex}}(x=0--30)$ ternary alloys. We find strong chemical-ordering effects exhibited as the locally preferred structure when the Al-concentration ${c}_{\text{Al}}$ is increased. Along with the chemical effects, effective-power-law relations are found between the self-diffusion coefficients in the melts, with an exponent that monotonically decreases with increasing Al concentration. The associated Stokes-Einstein relation between diffusivity and viscosity breaks down at higher temperature upon Al addition. We also address the influence of Al admixture on the vibrational spectrum of the melt. With increasing ${c}_{\text{Al}}$, sound waves move faster, and an optical vibrational mode is found. read less K. Kowalczyk-Gajewska and M. Maździarz, “Effective stiffness tensor of nanocrystalline materials of cubic symmetry: The core-shell model and atomistic estimates,” International Journal of Engineering Science. 2019. link Times cited: 5 S. Pal, K. Gururaj, M. Meraj, and R. G. Bharadwaj, “Molecular Dynamics Simulation Study of Uniaxial Ratcheting Behaviors for Ultrafine-Grained Nanocrystalline Nickel,” Journal of Materials Engineering and Performance. 2019. link Times cited: 8 B. Sahu, A. Dutta, and R. Mitra, “Mechanism of negative strain rate sensitivity in metallic glass film,” Journal of Alloys and Compounds. 2019. link Times cited: 20 A. Hasanzadeh, A. Hamedani, G. Alahyarizadeh, A. Minuchehr, and M. Aghaei, “The role of chromium and nickel on the thermal and mechanical properties of FeNiCr austenitic stainless steels under high pressure and temperature: a molecular dynamics study,” Molecular Simulation. 2019. link Times cited: 8 Abstract: ABSTRACT The effect of Cr and Ni content on thermo-mechanica… read more Abstract: ABSTRACT The effect of Cr and Ni content on thermo-mechanical properties of FeNiCr austenitic stainless steel under ambient and high pressure and temperature were investigated by MD simulations. The FCC structure was selected as optimum structure for FeNiCr system based on obtained MD results from Bonny EAM potential and valid experimental results. The structural and mechanical properties of pure Fe, Ni, and Cr were also estimated based on this potential, indicating good agreement with experimental results. These properties were computed for four experimental case studies which showed less than 10% error. Moreover, the elastic constants of the Fe–(8–18)Ni–(18–25)Cr systems were estimated. Results showed that bulk modulus increases by increasing the Ni and Cr contents, which can be connected to the changes in bonding electrons. The thermal properties of FeNiCr were calculated in ambient and high pressure. Although thermo-mechanical properties confirm good agreement with experimental results at the ambient condition, however, they indicate that FeNiCr Bonny potential is not applicable at high pressure. In order to tackle this issue, a hybrid potential was used at high Pressure/Temperature. The results illustrate enhanced mechanical properties, increase of melting point and reduction of LTE in high pressure and deteriorated mechanical properties at high temperature. read less J. Wang, C. Chang, K. Song, L. Wang, and Y. Pan, “Short-range ordering in metallic supercooled liquids and glasses,” Journal of Alloys and Compounds. 2019. link Times cited: 11 K. C. Katakam, P. Gupta, and N. Yedla, “Large-Scale Molecular Dynamics Simulation Studies on Deformation of Ni Nanowires: Surface Profile, Defects and Stacking Fault Width Analysis,” Journal of Materials Engineering and Performance. 2018. link Times cited: 10 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 A. Kromik, E. Levchenko, C. Massobrio, and A. Evteev, “Diffusion in Ni–Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling,” Advanced Theory and Simulations. 2018. link Times cited: 3 Abstract: An accurate database of diffusion properties of Ni–Zr melts … read more Abstract: An accurate database of diffusion properties of Ni–Zr melts is generated within the framework of the molecular‐dynamics method in conjunction with a semi‐empirical many‐body interatomic potential. The reliability of the model description of Ni–Zr melts is confirmed via comparison of the simulation results with the existing experimental data on diffusion properties of Ni–Zr melts. A statistical mechanical formalism is employed to understand the behavior of the cross‐correlation between the interdiffusion flux and the force caused by the difference in the average random accelerations of atoms of different species in the short time limit t→0 . This theoretical description is exploited to analyze the simulation data on the diffusion properties of Ni–Zr melts. On this basis, it is found that in the composition range 0.25<∼xc Ni <∼x0.5 both single‐particle and collective diffusion dynamics slow down homogeneously upon undercooling of Ni–Zr melts. Furthermore, it is inferred that such homogeneous dynamical slowdown is related to the enhanced stability of undercooled melt against crystallization. As a consequence, Ni–Zr alloys within this composition range are identified as viable glass formers. read less H. Zhang et al., “Effects of high pressure on microstructure evolution and crystallization mechanisms during solidification of nickel,” Materials Research Express. 2018. link Times cited: 4 Abstract: To deeply understand the effects of high pressure on microst… read more Abstract: To deeply understand the effects of high pressure on microstructural evolutions and crystallization mechanisms of liquid metal Ni during solidification process, MD simulation studies have been performed under 7 pressures of 0 ∼ 30 GPa, at cooling rate of 1.0 × 1011 K s−1. Adopting several microstructural analyzing methods, especially the cluster-type index method (CTIM-2) to analyze the local microstructures in the system. It is found that the pressure has important influence on the formation and evolution of microstructures, especially of the main basic clusters in the system. All the simulation systems are directly solidified into crystal structures, and the 1421, 1422, 1441 and 1661 bond-types, as well the FCC (12 0 0 0 12 0), HCP (12 0 0 0 6 6) and BCC (14 6 0 8 0 0) clusters play a key role in the microstructure transitions from liquid to crystal structures. The crystallization temperature Tc is enhanced almost linearly with the increase of pressure. Highly interesting, it is found for the first time that there is an important phase transformation point from FCC to BCC structures between 20 ∼ 22.5 GPa during the solidification processes from the same initial liquid system at the same cooling rate. And the effect of increasing pressure is similar to that of decreasing cooling rate for the phase transformation of microstructures during solidification process of liquid metal Ni system, though they have different concrete effecting mechanisms. read less M. Aramfard and C. Deng, “Mechanically enhanced grain boundary structural phase transformation in Cu,” Acta Materialia. 2018. link Times cited: 16 M. Meraj, S. Nayak, K. Krishanjeet, and S. Pal, “The influence of void and porosity on deformation behaviour of nanocrystalline Ni under tensile followed by compressive loading,” IOP Conference Series: Materials Science and Engineering. 2018. link Times cited: 1 Abstract: In this paper, we present a lucid understanding about the de… read more Abstract: In this paper, we present a lucid understanding about the deformation behaviour of nanocrystalline (NC) Ni with and without defects subjected to tensile followed by compressive loading using molecular dynamic (MD) simulations. The embedded atom method (EAM) potential have been incorporated in the simulation for three kinds of samples-i.e. for NC Ni (without any defect), porous NC Ni and NC Ni containing a centrally located void. All the three samples, which have been prepared by implementing the Voronoi method and using Atom Eye software, consist of 16 uniform grains. The total number of atoms present in NC Ni, porous NC Ni and NC Ni containing a void are 107021, 105968 and 107012 respectively. The stress-strain response of NC Ni under tensile followed by compressive loading are simulated at a high strain rate of 107 s-1 and at a constant temperature of 300K. The stress-strain curves for the NC Ni with and without defects have been plotted for three different types of loading: (a) tensile loading (b) compressive loading (c) forward tensile loading followed by reverse compressive loading. Prominent change in yield strength of the NC Ni is observed due to the introduction of defects. For tensile followed by compressive loading (during forward loading), the yield point for NC Ni with void is lesser than the yield point of NC Ni and porous NC Ni. The saw tooth shape or serration portion of the stress-strain curve is mainly due to three characteristic phenomena, dislocation generation and its movement, dislocation pile-up at the junctions, and dislocation annihilation. Both twins and stacking faults are observed due to plastic deformation as the deformation mechanism progresses. The dislocation density, number of clusters and number of vacancy of the NC sample with and without defects are plotted against the strain developed in the sample. It is seen that introduction of defects brings about change in mechanical properties of the NC Ni. The crystalline nature of NC Ni is found to decrease with introduction of defects. The findings of this work can thus be extended in bringing a whole new insight related to the deformation behaviour and properties of Nano- materials during cyclic deformation at various temperatures. read less A. Kohnert, M. Cusentino, and B. Wirth, “Molecular statics calculations of the biases and point defect capture volumes of small cavities,” Journal of Nuclear Materials. 2018. link Times cited: 16 C. Dai, P. Saidi, Z. Yao, and M. Daymond, “Atomistic simulations of Ni segregation to irradiation induced dislocation loops in Zr-Ni alloys,” Acta Materialia. 2017. link Times cited: 18 K. V. Reddy, M. Meraj, and S. Pal, “Presence of retained crystalline seed necessary for bicrystal-liquid-bicrystal phase transformation,” Journal of Crystal Growth. 2017. link Times cited: 4 R. Rezaei and C. Deng, “Pseudoelasticity and shape memory effects in cylindrical FCC metal nanowires,” Acta Materialia. 2017. link Times cited: 24 I. Syuhada, A. Rosikhin, R. Marimpul, F. A. Noor, and T. Winata, “Implementation of hybrid Monte Carlo and molecular dynamics in nickel carbide production: recipe for graphene growth formation,” Materials Research Express. 2017. link Times cited: 1 Abstract: This study concerns hybrid Monte Carlo and molecular dynamic… read more Abstract: This study concerns hybrid Monte Carlo and molecular dynamics (MD/MC) methods involving a recipe for creating nickel carbide that can be applied to the graphene growth process. The time-stamped force-bias Monte Carlo (tfMC) method was used for taking care of the bond switching (BS) rate due to the concentration of carbon atoms in the nickel catalyst. It was found that the hybrid MD/MC method promotes the nickel carbide system to vibrational bond switching. This study also revealed that carbon atoms in metal catalyst are not spread randomly but rather prefer to gather in groups. This phenomenon is not caused by the BS rate only, but also by cohesive–adhesive competition between carbon and nickel atoms. read less M. Yang, Y. Li, J. Li, and B. Liu, “Retraction: Atomic-scale simulation to study the dynamical properties and local structure of Cu-Zr and Ni-Zr metallic glass-forming alloys.,” Physical chemistry chemical physics : PCCP. 2016. link Times cited: 2 Abstract: Retraction of 'Atomic-scale simulation to study the dyn… read more Abstract: Retraction of 'Atomic-scale simulation to study the dynamical properties and local structure of Cu-Zr and Ni-Zr metallic glass-forming alloys' by M. H. Yang et al., Phys. Chem. Chem. Phys., 2016, 18, 7169-7183. read less S. M. Rassoulinejad-Mousavi, Y. Mao, and Y. Zhang, “Evaluation of Copper, Aluminum and Nickel Interatomic Potentials on Predicting the Elastic Properties,” arXiv: Computational Physics. 2016. link Times cited: 63 Abstract: Choice of appropriate force field is one of the main concern… read more Abstract: Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale has been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology (NIST), as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C11, C12 and C44 were found for Cu, Al and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including Bulk, Shear and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials were fitted for a specific compound may not necessarily work accurately for all the existing pure species. read less M. Meraj, N. Yedla, and S. Pal, “The effect of porosity and void on creep behavior of ultra-fine grained nano crystalline nickel,” Materials Letters. 2016. link Times cited: 25 I. Syuhada, A. Rosikhin, A. Fikri, F. A. Noor, and T. Winata, “Molecular dynamics simulation of graphene growth at initial stage on Ni(100) facet for low flux C energy by CVD.” 2016. link Times cited: 4 Abstract: In this study, atomic simulation for graphene growth on Ni (… read more Abstract: In this study, atomic simulation for graphene growth on Ni (100) at initial stage via chemical vapor deposition method has been developed. The C-C atoms interaction was performed by Terasoff potential mean while Ni-Ni interaction was specified by EAM (Embedded Atom Modified). On the other hand, we used very simple interatomic potential to describe Ni-C interaction during deposition process. From this simulation, it shows that the formation of graphene is not occurs through a combined deposition mechanism on Ni substrate but via C segregation. It means, Ni-C amorphous is source for graphene growth when cooling down of Ni substrate. This result is appropriate with experiments, tight binding and quantum mechanics simulation. read less D. Bhattacharya et al., “Thermal evolution of nanocrystalline co-sputtered Ni–Zr alloy films: Structural, magnetic and MD simulation studies,” Journal of Alloys and Compounds. 2015. link Times cited: 13 Y.-C. Hu, F. Li, M. Li, H. Bai, and W.-chao Wang, “Five-fold symmetry as indicator of dynamic arrest in metallic glass-forming liquids,” Nature Communications. 2015. link Times cited: 190 E. S. Wise, M. Liu, and T. Miller, “Sputtering of cubic metal crystals by low-energy xenon-ions,” Computational Materials Science. 2015. link Times cited: 5 S. Wilson, K. Gunawardana, and M. Mendelev, “Solid-liquid interface free energies of pure bcc metals and B2 phases.,” The Journal of chemical physics. 2015. link Times cited: 32 Abstract: The solid-liquid interface (SLI) free energy was determined … read more Abstract: The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: Pm3̄m; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic "Na" potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observed in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of "Na" potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Moreover, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data. read less J. Ning, X. Zhang, J. Qin, L. Yong, M. Ma, and R. Liu, “Phase competition mediated by composition and pressure in Zr2Cu1−xNix system,” Journal of Alloys and Compounds. 2015. link Times cited: 6 A. Murin and I. Shabanova, “Comparative study of local atomic structure of liquid and supercooled Cu, Ni, And Au,” Surface and Interface Analysis. 2014. link Times cited: 1 Abstract: In the present paper, the results of the molecular‐dynamics … read more Abstract: In the present paper, the results of the molecular‐dynamics simulation of Ni, Cu and Au in liquid and supercooled liquid states are displayed. The potentials of interatomic interaction within the framework of the embedded‐atom method are used to generate realistic atomic configurations. The structural analysis of the cluster structure has been conducted with the use of the bond orientational order parameter. In contrast with previous findings, we take into the account 5d‐metal (Au) and using the same approach for simulation of different liquid metals. It is shown that the local icosahedral order is present, and it enhances at supercooling of the melts of the metals under discussion. The results are insensitive to the model describing interatomic bonds and the size of the system. Such behavior is most general from the topological perspective for d‐metals with close‐packed premelting structure. Copyright © 2014 John Wiley & Sons, Ltd. read less C. Yu, X. J. Liu, and C. Liu, “First-principles prediction of the glass-forming ability in Zr–Ni binary metallic glasses,” Intermetallics. 2014. link Times cited: 8 W.-jin Zhang, Z.-L. Liu, and Y. Peng, “Molecular dynamics simulations of the melting curves and nucleation of nickel under pressure,” Physica B-condensed Matter. 2014. link Times cited: 11 I. Shepelev and E. Korznikova, “Comparison of 4-crowdion propagation dynamics in FCC and BCC lattices,” MATHEMATICS EDUCATION AND LEARNING. 2022. link Times cited: 0 I. Shepelev and E. Korznikova, “Dependence of the supersonic propagation of 2-crowdions on the stacking fault energy in FCC metals,” MATHEMATICS EDUCATION AND LEARNING. 2022. link Times cited: 0 A. Marusczyk, S. Ramakers, M. Kappeler, P. Haremski, M. Wieler, and P. Lupetin, “Atomistic Simulation of Nickel Surface and Interface Properties.” 2021. link Times cited: 0 K. C. Katakam, S. R. Gorja, and N. Yedla, “Influence of Crystallographic Orientation on the Mechanical Properties and Deformation Behavior of Ni Nanowire Using Large Scale Molecular Dynamics,” Springer Proceedings in Materials. 2021. link Times cited: 0 K. C. Katakam and N. Yedla, “Influence Of Single Linear Surface Defect Orientation To Loading Direction In Nickel Nanowire Using Molecular Dynamics In Large Scale,” Materials Today: Proceedings. 2019. link Times cited: 0 Z. Trautt, F. Tavazza, and C. Becker, “Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization,” Modelling and Simulation in Materials Science and Engineering. 2015. link Times cited: 14 Abstract: The Materials Genome Initiative seeks to significantly decre… read more Abstract: The Materials Genome Initiative seeks to significantly decrease the cost and time of development and integration of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While the NIST Interatomic Potentials Repository hosts numerous interatomic potentials (force fields), researchers cannot immediately determine the best choice(s) for their use case. Researchers developing new potentials, specifically those in restricted environments, lack a comprehensive portfolio of efficient tools capable of calculating and archiving the properties of their potentials. This paper elucidates one solution to these problems, which uses Python-based scripts that are suitable for rapid property evaluation and human knowledge transfer. Calculation results are visible on the repository website, which reduces the time required to select an interatomic potential for a specific use case. Furthermore, property evaluation scripts are being integrated with modern platforms to improve discoverability and access of materials property data. To demonstrate these scripts and features, we will discuss the automation of stacking fault energy calculations and their application to additional elements. While the calculation methodology was developed previously, we are using it here as a case study in simulation automation and property calculations. We demonstrate how the use of Python scripts allows for rapid calculation in a more easily managed way where the calculations can be modified, and the results presented in user-friendly and concise ways. Additionally, the methods can be incorporated into other efforts, such as openKIM. read less A. Ghorbani, Y. Luo, P. Saidi, and L. Béland, “Anisotropic diffusion of radiation-induced self-interstitial clusters in HCP zirconium: A molecular dynamics and rate-theory assessment,” Scripta Materialia. 2023. link Times cited: 0 O. G. Nicholls, D. Frost, V. Tuli, J. Smutná, M. Wenman, and P. Burr, “Transferability of Zr-Zr interatomic potentials,” Journal of Nuclear Materials. 2022. link Times cited: 6 L. A. Mistryukova, N. P. Kryuchkov, V. Mantsevich, A. Sapelkin, and S. Yurchenko, “Interpolation method for crystals with many-body interactions,” Physical Review B. 2021. link Times cited: 0 Abstract: We propose an interpolation scheme to describe pair correlat… read more Abstract: We propose an interpolation scheme to describe pair correlations in crystals with many-body interactions that requires only information on relative displacements for the nearest neighbours and in the long range. Using crystalline Ni as a test case, the scheme is shown to deliver the functional form for the radial distribution function at least as well as molecular dynamics simulations. The results provide a fast route for verification of interatomic potentials and study of many-body interactions using a combination of x-ray scattering and x-ray absorption spectroscopy. read less M. G. Urazaliev, M. E. Stupak, and V. Popov, “Structure and Energy of Symmetric Tilt Boundaries with the 〈110〉 Axis in Ni and the Energy of Formation of Vacancies in Grain Boundaries,” Physics of Metals and Metallography. 2021. link Times cited: 4 K. Kowalczyk-Gajewska and M. Ma’zdziarz, “Elastic properties of nanocrystalline materials of hexagonal symmetry: The core-shell model and atomistic estimates,” International Journal of Engineering Science. 2020. link Times cited: 5 M. Korneva, S. Starikov, A. Zhilyaev, I. Akhatov, and P. Zhilyaev, “Atomistic Modeling of Grain Boundary Migration in Nickel,” Advanced Engineering Materials. 2020. link Times cited: 2 Abstract: Herein, the molecular dynamics (MD) simulations of pure Ni c… read more Abstract: Herein, the molecular dynamics (MD) simulations of pure Ni crystallites are performed to show the influence of the grain boundary (GB) geometry on the values of the activation energy of GB migration. The considered systems are bicrystal with Σ5[010] tilt plane boundary, spherical grain with initial curvature radius 5 nm, and polycrystalline 30 nm × 30 nm × 30 nm block. The motion of three types of GBs (flat, spherical, and polycrystalline) at constant temperatures and no applied forces is studied. The obtained values of activation energy are 0.45, 0.11, and 0.57 eV for flat, spherical, and polycrystalline types of GBs, respectively. These values are smaller than those that are reported in experimental works, which is a common issue for atomistic simulations of GB migration. Possible sources of such disagreement and ways to overcome it are discussed. The particular part of this work is devoted to the development of the automated analysis of polycrystalline structure. This analysis provides detailed information on grain size distribution and its evolution in time. read less D. Belashchenko, “Computer Simulation of Nickel and the Account for Electron Contributions in the Molecular Dynamics Method,” High Temperature. 2020. link Times cited: 2 D. Bhattacharya et al., “Structure-property relations characterizing the devitrification of Ni-Zr glassy alloy thin films,” Journal of Applied Physics. 2019. link Times cited: 6 Abstract: The investigation of devitrification in thermally annealed n… read more Abstract: The investigation of devitrification in thermally annealed nanodimensional glassy alloy thin films provides a comprehensive understanding of their thermal stability, which can be used to explore potential applications. The amorphous to crystalline polymorphous transformation of cosputtered Ni-Zr alloy (Ni78Zr22 at. %) films, with a thickness lower than the reported critical limit of devitrification, was studied through detailed structural characterization and molecular dynamics (MD) simulations. Devitrification to a nanocrystalline state (Ni7Zr2 structure) was observed at 800 °C, with an increase in density (∼3.6%) much higher than that achieved in bulk alloys. Variation in the magnetic property of the films and the overall physical structure including morphology and composition were examined before and after annealing. MD simulations were employed to effectively elucidate not only the high densification but also the increased magnetic moment after annealing, which was correlated with the simulated change in the coordination number around Ni atoms. The structural relaxation process accompanying devitrification was described as a disorder-to-order transformation while highlighting the crucial role played by chemical short range order prevalent in glassy materials.The investigation of devitrification in thermally annealed nanodimensional glassy alloy thin films provides a comprehensive understanding of their thermal stability, which can be used to explore potential applications. The amorphous to crystalline polymorphous transformation of cosputtered Ni-Zr alloy (Ni78Zr22 at. %) films, with a thickness lower than the reported critical limit of devitrification, was studied through detailed structural characterization and molecular dynamics (MD) simulations. Devitrification to a nanocrystalline state (Ni7Zr2 structure) was observed at 800 °C, with an increase in density (∼3.6%) much higher than that achieved in bulk alloys. Variation in the magnetic property of the films and the overall physical structure including morphology and composition were examined before and after annealing. MD simulations were employed to effectively elucidate not only the high densification but also the increased magnetic moment after annealing, which was correlated with the simulated change... read less J. Choi, S. Yoo, S. Song, J. S. Park, and K. Kang, “Molecular dynamics study of Hugoniot relation in shocked nickel single crystal,” Journal of Mechanical Science and Technology. 2018. link Times cited: 0 J. Choi, S. Yoo, S. Song, J. Park, and K. Kang, “Molecular dynamics study of Hugoniot relation in shocked nickel single crystal,” Journal of Mechanical Science and Technology. 2018. link Times cited: 8 I. Chesser and E. Holm, “Understanding the anomalous thermal behavior of Σ3 grain boundaries in a variety of FCC metals,” Scripta Materialia. 2018. link Times cited: 16 Y. Zhang, R. Ashcraft, M. Mendelev, C. Wang, and K. Kelton, “Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy.,” The Journal of chemical physics. 2016. link Times cited: 67 Abstract: The state-of-the-art experimental and atomistic simulation t… read more Abstract: The state-of-the-art experimental and atomistic simulation techniques were utilized to study the structure of the liquid and amorphous Ni62Nb38 alloy. First, the ab initio molecular dynamics (AIMD) simulation was performed at rather high temperature where the time limitations of the AIMD do not prevent to reach the equilibrium liquid structure. A semi-empirical potential of the Finnis-Sinclair (FS) type was developed to almost exactly reproduce the AIMD partial pair correlation functions (PPCFs) in a classical molecular dynamics simulation. This simulation also showed that the FS potential well reproduces the bond angle distributions. The FS potential was then employed to elongate the AIMD PPCFs and determine the total structure factor (TSF) which was found to be in excellent agreement with X-ray TSF obtained within the present study demonstrating the reliability of the AIMD for the simulation of the structure of the liquid Ni-Nb alloys as well as the reliability of the developed FS potential. The glass structure obtained with the developed potential was also found to be in excellent agreement with the X-ray data. The analysis of the structure revealed that a network of the icosahedra clusters centered on Ni atoms is forming during cooling the liquid alloy down to Tg and the Nb Z14, Z15, and Z16 clusters are attached to this network. This network is the main feature of the Ni62Nb38 alloy and further investigations of the properties of this alloy should be based on study of the behavior of this network. read less S. Pan, S. Feng, J. Qiao, W. M. Wang, and J. Qin, “Correlation between local structure and dynamic heterogeneity in a metallic glass-forming liquid,” arXiv: Disordered Systems and Neural Networks. 2015. link Times cited: 44 M. Mendelev et al., “Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy,” Modelling and Simulation in Materials Science and Engineering. 2015. link Times cited: 59 Abstract: A semi-empirical potential for the Al90Sm10 alloy is present… read more Abstract: A semi-empirical potential for the Al90Sm10 alloy is presented. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al–Sm crystal phases with Sm content about 10%, and the structure of the liquid Al90Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 1010 K s−1, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8·1013 K s−1. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy. read less T. Niiyama and T. Shimokawa, “Atomistic mechanisms of intermittent plasticity in metals: dislocation avalanches and defect cluster pinning.,” Physical review. E, Statistical, nonlinear, and soft matter physics. 2015. link Times cited: 15 Abstract: Intermittent plastic deformation in crystals with power-law … read more Abstract: Intermittent plastic deformation in crystals with power-law behaviors has been reported in previous experimental studies. The power-law behavior is reminiscent of self-organized criticality, and mesoscopic models have been proposed that describe this behavior in crystals. In this paper, we show that intermittent plasticity in metals under tensile deformation can be observed in molecular dynamics models, using embedded atom method potentials for Ni, Cu, and Al. Power-law behaviors of stress drop and waiting time of plastic deformation events are observed. It is shown that power-law behavior is due to dislocation avalanche motions in Cu and Ni. A different mechanism of dislocation pinning is found in Al. These different stress relaxation mechanisms give different power-law exponents. We propose a probabilistic model to describe the novel dislocation motion in Al and analytically deduce the power-law behavior. read less S. Wilson and M. Mendelev, “Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation,” Philosophical Magazine. 2015. link Times cited: 58 Abstract: Solid–liquid interface (SLI) properties of the Ni–Zr B33 pha… read more Abstract: Solid–liquid interface (SLI) properties of the Ni–Zr B33 phase were determined from molecular dynamics simulations. In order to perform these measurements, a new semi-empirical potential for Ni–Zr alloy was developed that well reproduces the material properties required to model SLIs in the Ni50.0Zr50.0 alloy. In particular, the developed potential is shown to provide that the solid phase emerging from the liquid Ni50.0Zr50.0 alloy is B33 (apart from a small fraction of point defects), in agreement with the experimental phase diagram. The SLI properties obtained using the developed potential exhibit an extraordinary degree of anisotropy. It is observed that anisotropies in both the interfacial free energy and mobility are an order of magnitude larger than those measured to date in any other metallic compound. Moreover, the [0 1 0] interface is shown to play a significant role in the observed anisotropy. Our data suggest that the [0 1 0] interface simultaneously corresponds to the lowest mobility, the lowest free energy and the highest stiffness of all inclinations in B33 Ni–Zr. This finding can be understood by taking into account a rather complicated crystal structure in this crystallographic direction. read less S. Wilson and M. Mendelev, “Dependence of solid–liquid interface free energy on liquid structure,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 17 Abstract: The Turnbull relation is widely believed to enable predictio… read more Abstract: The Turnbull relation is widely believed to enable prediction of solid–liquid interface (SLI) free energies from measurements of the latent heat and the solid density. Ewing proposed an additional contribution to the SLI free energy to account for variations in liquid structure near the interface. In the present study, molecular dynamics (MD) simulations were performed to investigate whether SLI free energy depends on liquid structure. Analysis of the MD simulation data for 11 fcc metals demonstrated that the Turnbull relation is only a rough approximation for highly ordered liquids, whereas much better agreement is observed with Ewing's theory. A modification to Ewing's relation is proposed in this study that was found to provide excellent agreement with MD simulation data. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_832600236922_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_MendelevKramerHao_2012_Ni__MO_832600236922_005
DOI	10.25950/ebd6cbc4 https://doi.org/10.25950/ebd6cbc4 https://commons.datacite.org/doi.org/10.25950/ebd6cbc4
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
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.	N/A

Previous Version	EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_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
B The letter grade B was assigned because the normalized error in the computation was 3.98751e-08 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
P No memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

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

Species: Ni

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: 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: Ni

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

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

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: 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

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: Ni

Cubic Crystal Basic Properties Table

Species: Ni

Tests

Disclaimer From Model Developer

This potential was developed to simulate the solidification of Ni.

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 Ni v004	view	7370
Cohesive energy versus lattice constant curve for diamond Ni v004	view	7857
Cohesive energy versus lattice constant curve for fcc Ni v004	view	9952
Cohesive energy versus lattice constant curve for sc Ni v004	view	7798

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 Ni at zero temperature v006	view	4191
Elastic constants for fcc Ni at zero temperature v006	view	6206
Elastic constants for sc Ni at zero temperature v006	view	6014

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 Ni at zero temperature v004		view	1815

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 Ni in AFLOW crystal prototype A_cF4_225_a v002	view	91878
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v002	view	76197
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v002	view	45692

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 Ni v001	view	6416891
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001	view	20038773
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001	view	20552154
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001	view	69767891

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 Ni v007	view	2495
Equilibrium zero-temperature lattice constant for diamond Ni v007	view	3071
Equilibrium zero-temperature lattice constant for fcc Ni v007	view	3839
Equilibrium zero-temperature lattice constant for sc Ni v007	view	2271

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 Ni v005		view	26424

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 Ni at 293.15 K under a pressure of 0 MPa v002		view	974588

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 Ni v004		view	51214

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 Ni v002		view	8386076

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 Ni v004		view	28150

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 Ni		view	373550

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 Ni		view	3381610

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_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v000	other	view

LatticeConstantCubicEnergy__TD_475411767977_006

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

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Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view

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Ni1_Mendelev_2010.eam.fs
kimprovenance.edn
kimspec.edn

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Data used in fitting:
The articles cited below are vague as to what specific quantities were used in the fitting process. They state that, “These potentials are well fitted to basic material properties such as lattice constants, elastic constants, bulk moduli, vacancy formation energies, sublimation energies, and heats of solution.”

EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005

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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

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