Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Mg developed by Wilson and Mendelev (2016) v000

S R Wilson; Mikhail I. Mendelev

doi:10.25950/37d2e66a

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EAM_Dynamo_WilsonMendelev_2016_Mg__MO_574574915905_000

Interatomic potential for Magnesium (Mg).
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Title A single sentence description.	Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Mg developed by Wilson and Mendelev (2016) v000
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	Finnis-Sinclair potential for Mg developed by Wilson and Mendelev (2016) in EAM format. According to the NIST IPRP, this potential is a variant of an older potential by Sun, Mendelev, Becker et al. (2006) (available in OpenKIM, see https://openkim.org/cite/MO_988004265451_000), except that the free surface energy was increased. (It was too small in the original potential which led to spontaneous cavitation in molecular dynamics simulations of the liquid phase.)
Species The supported atomic species.	Mg
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	NIST IPRP (https://www.ctcms.nist.gov/potentials/Mg.html)

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Developer	S R Wilson Mikhail I. Mendelev
Published on KIM	2018
How to Cite	This Model originally published in [1-2] is archived in OpenKIM [3-6]. [1] Wilson SR, Mendelev MI. A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals. The Journal of Chemical Physics. 2016;144(14):144707. doi:10.1063/1.4946032 — (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] Sun DY, Mendelev MI, Becker CA, Kudin K, Haxhimali T, Asta M, et al. Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg. Phys Rev B. 2006;73(2):024116. doi:10.1103/PhysRevB.73.024116 [3] Wilson SR, Mendelev MI. Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Mg developed by Wilson and Mendelev (2016) v000. OpenKIM; 2018. doi:10.25950/37d2e66a [4] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [5] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [6] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 35 Citations (21 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 . J. Ombogo, A. H. Zahiri, T. Ma, and L. Cao, “Nucleation of 1012 Twins in Magnesium through Reversible Martensitic Phase Transformation,” Metals. 2020. link Times cited: 6 Abstract: We report the discovery of a rigorous nucleation mechanism f… read more Abstract: We report the discovery of a rigorous nucleation mechanism for {101¯2} twins in hexagonal close-packed (hcp) magnesium through reversible hcp-tetragonal-hcp martensitic phase transformations with a metastable tetragonal phase as the intermediate state. Specifically, the parent hcp phase first transforms to a metastable tetragonal phase, which subsequently transforms to a twinned hcp phase. The evanescent nature of the tetragonal phase severely hinders its direct observation, while our carefully designed molecular dynamics simulations rigorously reveal the critical role of this metastable phase in the nucleation of {101¯2} twins in magnesium. Moreover, we prove that the reversible hcp-tetragonal-hcp phase transformations involved in the twinning process follow strict orientation relations between the parent hcp, intermediate tetragonal, and twin hcp phases. This phase transformation-mediated twinning mechanism is naturally compatible with the ultrafast twin growth speed. This work will be important for a better understanding of the twinning mechanism and thus the development of novel strategies for enhancing the ductility of magnesium alloys. read less K. V. Reddy and S. Pal, “Nano-rolling: Roller Speed-Dependent Morphological Evolution and Mechanical Properties Enhancement in Nanoscale Mg,” JOM. 2019. link Times cited: 7 H. Eslami, P. Sedaghat, and F. Müller-Plathe, “Local bond order parameters for accurate determination of crystal structures in two and three dimensions.,” Physical chemistry chemical physics : PCCP. 2018. link Times cited: 26 Abstract: Local order parameters for the characterization of liquid an… read more Abstract: Local order parameters for the characterization of liquid and different two- and three-dimensional crystalline structures are presented. The order parameters are expressed in terms of the angular correlations between a vector (defined in terms of the spherical harmonics, identifying the local environment around a central particle) and its neighboring vectors. For the three-dimensional systems, we have undertaken simulation of the Lennard-Jones (12-6) particles and metallic systems at the melting temperature. The proposed order parameters are shown to accurately discriminate between liquid, fcc, hcp, and bcc phases. The simulated two-dimensional systems consist of liquid, Kagome, square, honeycomb, and hexagonal phases formed from a solution of triblock Janus colloidal particles, sedimented on the top of a supporting surface. The presented order parameters resolve all phases. A comparison was made between the predictive ability of the present order parameters and the popular three-dimensional [Lechner and Dellago, J. Chem. Phys., 2008, 129, 114707] and two-dimensional [Mermin, Phys. Rev., 1968, 176, 250] order parameters in the literature in the identification of crystal structures. In both cases, advancements in the present scheme, over the existing methods in the literature, are seen. read less C. Zhang, C. Xu, Y. Li, B. Wang, and Y. Guo, “Temperature Effect on the Deformation Behavior in Nanocrystalline Magnesium under Compression: An Atomistic Study,” Crystals. 2023. link Times cited: 0 Abstract: The classic molecular dynamics (MD) simulation approach has … read more Abstract: The classic molecular dynamics (MD) simulation approach has been used to investigate the microstructure change in polycrystalline magnesium (Mg) during compressive deformation at various temperatures. At low temperatures, there exists a competition between the sliding of Shockley partial dislocation (SPD) and perfect dislocation. Abundant dislocation behaviors such as dislocation bundle and double cross slipping are observed. With a temperature increase, the dislocation sliding is hindered by the newly formed grain boundaries (GBs). The grain reorientation should be the compensatory mechanism for plastic deformation at high temperatures. Furthermore, dynamic recrystallization (DRX) is found at the highest temperature investigated. For all the temperature cases studied, twinning is unsensitive against applied compressive stress. The results of this work may help to understand the temperature effect on the mechanism in polycrystalline Mg under compressive deformation. read less S. Oyinbo, S. Singhaneka, and R. Matsumoto, “Exploring the basal/prismatic slip transfer at grain boundaries in magnesium: A molecular dynamic simulation,” Vacuum. 2023. link Times cited: 0 X. Zhang, J. Li, X. Ran, and Q. Chen, “A texture connection model of as-extruded magnesium alloy in semi-solid partial remelting process,” Journal of Materials Science. 2023. link Times cited: 1 L. Zepeda-Ruiz, “Melting temperature, critical nucleus size, and interfacial free energy in single FCC metals — A Molecular Dynamics study of liquid–solid phase equilibria,” Journal of Crystal Growth. 2022. link Times cited: 0 P. Goswami, M. Gupta, and S. Pal, “Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration,” Journal of Molecular Modeling. 2022. link Times cited: 0 C. Ma, C. Xue, Z. Chu, Q. Yang, S. Li, and B.-H. Yang, “Effect of tensile rate on structural transformation and dislocation of magnesium single crystal based on molecular dynamics,” Materials Today Communications. 2022. link Times cited: 1 K. V. Reddy and S. Pal, “Atomistic Insight into the Texture Weakening and Shear-Shuffle Twinning Mechanism During Cold-Rolling of Magnesium,” JOM. 2022. link Times cited: 1 A. H. Zahiri, L. Carneiro, J. Ombogo, P. Chakraborty, and L. Cao, “On the formation of 112̄2 boundary via 101̄2-011̄2 twin–twin interaction in magnesium,” Computational Materials Science. 2022. link Times cited: 3 Z. Jian et al., “Shock-induced plasticity and phase transformation in single crystal magnesium: an interatomic potential and non-equilibrium molecular dynamics simulations,” Journal of Physics: Condensed Matter. 2021. link Times cited: 8 Abstract: An effective and reliable Finnis–Sinclair (FS) type potentia… read more Abstract: An effective and reliable Finnis–Sinclair (FS) type potential is developed for large-scale molecular dynamics (MD) simulations of plasticity and phase transition of magnesium (Mg) single crystals under high-pressure shock loading. The shock-wave profiles exhibit a split elastic–inelastic wave in the [0001]HCP shock orientation and a three-wave structure in the [10-10]HCP and [-12-10]HCP directions, namely, an elastic precursor, a followed plastic front, and a phase-transition front. The shock Hugoniot of the particle velocity (U p) vs the shock velocity (U s) of Mg single crystals in three shock directions under low shock strength reveals apparent anisotropy, which vanishes with increasing shock strength. For the [0001]HCP shock direction, the amorphization caused by strong atomic strain plays an important role in the phase transition and allows for the phase transition from an isotropic stressed state to the product phase. The reorientation in the shock directions [10-10]HCP and [-12-10]HCP, as the primary plasticity deformation, leads to the compressed hexagonal close-packed (HCP) phase and reduces the phase-transition threshold pressure. The phase-transition pathway in the shock direction [0001]HCP includes a preferential contraction strain along the [0001]HCP direction, a tension along [-12-10]HCP direction, an effective contraction and shear along the [10-10]HCP direction. For the [10-10]HCP and [-12-10]HCP shock directions, the phase-transition pathway consists of two steps: a reorientation and the subsequent transition from the reorientation hexagonal close-packed phase (RHCP) to the body-centered cubic (BCC). The orientation relationships between HCP and BCC are (0001)HCP ⟨-12-10⟩HCP // {110}BCC ⟨001⟩BCC. Due to different slipping directions during the phase transition, three variants of the product phase are observed in the shocked samples, accompanied by three kinds of typical coherent twin-grain boundaries between the variants. The results indicate that the highly concentrated shear stress leads to the crystal lattice instability in the elastic precursor, and the plasticity or the phase transition relaxed the shear stress. read less S. Adibi and J. Wilkerson, “Time–temperature superposition for cavitation resistance of metals with nonequilibrium vacancy concentrations,” Extreme Mechanics Letters. 2021. link Times cited: 2 Y. Sun, F. Zhang, M. Mendelev, R. Wentzcovitch, and K. Ho, “Two-step nucleation of the Earth’s inner core,” Proceedings of the National Academy of Sciences of the United States of America. 2021. link Times cited: 17 Abstract: Significance Understanding the formation of the Earth’s inne… read more Abstract: Significance Understanding the formation of the Earth’s inner core is essential to understanding the geodynamo and Earth's history. However, recent attempts to explain the initial solidification of the inner core have been unsuccessful. The supercooling necessary to form hcp iron is unrealistically large and creates the “inner core nucleation paradox.” Our work demonstrates that molten iron can crystallize via a two-step nucleation process involving the intermediate bcc phase under core conditions. This mechanism significantly reduces the required undercooling necessary to nucleate solid iron. This work also suggests that bcc and hcp iron have similar free energies at pressures near the inner core center. The Earth's inner core started forming when molten iron cooled below the melting point. However, the nucleation mechanism, which is a necessary step of crystallization, has not been well understood. Recent studies have found that it requires an unrealistic degree of undercooling to nucleate the stable, hexagonal, close-packed (hcp) phase of iron that is unlikely to be reached under core conditions and age. This contradiction is referred to as the inner core nucleation paradox. Using a persistent embryo method and molecular dynamics simulations, we demonstrate that the metastable, body-centered, cubic (bcc) phase of iron has a much higher nucleation rate than does the hcp phase under inner core conditions. Thus, the bcc nucleation is likely to be the first step of inner core formation, instead of direct nucleation of the hcp phase. This mechanism reduces the required undercooling of iron nucleation, which provides a key factor in solving the inner core nucleation paradox. The two-step nucleation scenario of the inner core also opens an avenue for understanding the structure and anisotropy of the present inner core. read less 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 C. Xue, H.-zhu Wang, Z. Chu, Y.-gui Li, and H. Gui, “Influence of pore size on the plastic deformation of c-axis-compressed magnesium single crystals,” Materials Research Express. 2020. link Times cited: 1 Abstract: The molecular dynamics method is used to establish a single … read more Abstract: The molecular dynamics method is used to establish a single crystal model of magnesium with different void sizes. Uniaxial compression along the c-axis is carried out at 300 K. Combined with the stress–strain curve, potential energy curve and dislocation density curve of the four models, the compression mechanical energy and structural evolution process of a single crystal of magnesium with different hole sizes are analysed. Results show that when the radius of the single spherical void is large, the elastic modulus is small, the yield stress is low, the potential energy value is large, and the absolute value is small, such conditions facilitate deformation. When the hole radius is small, complete closure under c-axis compression requires minimal time and deformation. read less R. Namakian, G. Voyiadjis, and P. Kwaśniak, “On the slip and twinning mechanisms on first order pyramidal plane of magnesium: Molecular dynamics simulations and first principal studies,” Materials & Design. 2020. link Times cited: 19 Y. Liu, H. Yan, and X. Cui, “Underlying Mechanisms of the Electrolyte Structure and Dynamics on the Doped-Anode of Magnesium Batteries Based on the Molecular Dynamics Simulations,” Journal of Electrochemical Energy Conversion and Storage. 2020. link Times cited: 1 Abstract: As a potential energy storage cell, the rechargeable magnesi… read more Abstract: As a potential energy storage cell, the rechargeable magnesium (Mg) battery is limited by poor solid-state diffusion of Mg2+. Hence, the fundamental mechanisms between the electrolyte and the Mg electrode need to be deeply explored. In this work, a doped-Mg electrode/MgCl2 aqueous electrolyte system is constructed to explore the electrolyte structure and transport properties of ions through molecular dynamics simulations. Then, extensive simulations are conducted to study the effect of the doping levels on the electrode/electrolyte interface and ionic diffusivity. According to the number densities of different electrodes (i.e., Mg–Zn, Mg–Al, Mg–Si, and pure Mg), the Mg–Si electrode shows the strongest attraction to the ions in the electrolyte, indicating that the Mg–Si electrode can provide a higher ion storage performance. Moreover, the simulation results also show that the electrode capacitance presents a similar non-monotonic relationship with the increase of potential well depth under different doping ratios. At the doping ratio of 9%, the potential well depth has the strongest impact on the electric double layer (EDL) thickness compared with that of the other two doping ratios. The diffusion coefficient of water molecules weakly depends on the doping ratios and electrode materials. In contrast, the diffusion coefficient of ions varies strongly with the electrode materials, which could change up to 10–30% from its reference value (the diffusion coefficient of the Mg electrode system). This study will potentially provide an understanding of the influences of doped-Mg metal anodes on the structure and transport characteristics of Mg rechargeable batteries. read less Z. Tang, Y. Chen, and W. Ye, “Calculation of Surface Properties of Cubic and Hexagonal Crystals through Molecular Statics Simulations,” Crystals. 2020. link Times cited: 8 Abstract: Surface property is an important factor that is widely consi… read more Abstract: Surface property is an important factor that is widely considered in crystal growth and design. It is also found to play a critical role in changing the constitutive law seen in the classical elasticity theory for nanomaterials. Through molecular static simulations, this work presents the calculation of surface properties (surface energy density, surface stress and surface stiffness) of some typical cubic and hexagonal crystals: face-centered-cubic (FCC) pure metals (Cu, Ni, Pd and Ag), body-centered-cubic (BCC) pure metals (Mo and W), diamond Si, zincblende GaAs and GaN, hexagonal-close-packed (HCP) pure metals (Mg, Zr and Ti), and wurzite GaN. Sound agreements of the bulk and surface properties between this work and the literature are found. New results are first reported for the surface stiffness of BCC pure metals, surface stress and surface stiffness of HCP pure metals, Si, GaAs and GaN. Comparative studies of the surface properties are carried out to uncover trends in their behaviors. The results in this work could be helpful to the investigation of material properties and structure performances of crystals. read less Y. Sun, F. Zhang, H. Song, M. Mendelev, C. Wang, and K. Ho, “Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation.,” The Journal of chemical physics. 2018. link Times cited: 16 Abstract: The temperature dependence of the solid-liquid interfacial f… read more Abstract: The temperature dependence of the solid-liquid interfacial free energy, γ, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the nucleus shape is obtained from molecular dynamics simulations. The computed γ shows a linear dependence on the temperature. The values of γ extrapolated to the melting temperature agree well with previous data obtained by the capillary fluctuation method. Using the temperature dependence of γ, we estimate the nucleation free energy barrier in a wide temperature range from the classical nucleation theory. The obtained data agree very well with the results from the brute-force molecular dynamics simulations. read less M. Mendelev et al., “Molecular dynamics simulation of the solid-liquid interface migration in terbium.,” The Journal of chemical physics. 2018. link Times cited: 16 Abstract: We developed a Tb embedded atom method potential which prope… read more Abstract: We developed a Tb embedded atom method potential which properly reproduces the liquid structure obtained from the ab initio molecular dynamics simulation, the hexagonal close packed (hcp)-body-centered cubic (bcc) phase transformation, and melting temperatures. At least three crystal phases [hcp, face-centered cubic (fcc), and bcc] described by this potential can coexist with the liquid phase. Thus, the developed potential provides an excellent test bed for studies of the completive phase nucleation and growth in a single component system. The molecular dynamics simulation showed that all crystal phases can grow from the liquid phase close to their melting temperatures. However, in the cases of the hcp and fcc growth from the liquid phase at very large supercoolings, the bcc phase forms at the solid-liquid interface in the close packed orientations in spite of the fact that both hcp and fcc phases are more stable than the bcc phase at these temperatures. This bcc phase closes the hcp and fcc phase from the liquid such that the remaining liquid solidifies into the bcc phase. The initial hcp phase then slowly continues growing in expense of the bcc phase. read less E. Ibrahim, Y. Lysogorskiy, M. Mrovec, and R. Drautz, “Atomic cluster expansion for a general-purpose interatomic potential of magnesium,” Physical Review Materials. 2023. link Times cited: 2 Abstract: We present a general-purpose parameterization of the atomic … read more Abstract: We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as defective Mg phases in excellent agreement with reference first-principles calculations. We demonstrate the computational efficiency and the predictive power of ACE by calculating properties of extended defects and by evaluating the P-T phase diagram covering temperatures up to 3000 K and pressures up to 80 GPa. We compare the ACE predictions with those of other interatomic potentials, including the embedded-atom method, an angular-dependent potential, and a recently developed neural network potential. The comparison reveals that ACE is the only model that is able to predict correctly the phase diagram in close agreement with experimental observations. read less S. Chen, Z. Aitken, V. Sorkin, Z. Yu, Z. Wu, and Y.-W. Zhang, “Modified Embedded‐Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals,” Advanced Theory and Simulations. 2021. link Times cited: 3 Abstract: Modified embedded‐atom method (MEAM) potentials have been wi… read more Abstract: Modified embedded‐atom method (MEAM) potentials have been widely used in molecular dynamics (MD) simulations to describe the interatomic interactions in metallic systems. However, conventional MEAM potentials are almost exclusively fit to a limited number of key single‐value properties, limiting the predictability of MD simulations, especially for complex hexagonal‐close‐packed (HCP) metals with multiple slip systems. Here, three MEAM potentials for unary HCP metals (Mg, Co, and Ti) are fit to conventional target properties, as well as continuous‐energy curves and their gradients obtained from density‐functional theory calculations. These targets include the lattice parameters, cohesive energy, elastic constants, and surface energies as well as the cohesive energy curve, basal plane decohesion energy curve, and generalized stacking fault energy curves for basal, prismatic, pyramidal I, and pyramidal II planes. These interatomic potentials demonstrate excellent reproduction of relevant properties and enable accurate MD simulations of volumetric and plastic deformations, as well as fracture in Mg, Co, and Ti HCP metals. Importantly, the interatomic potentials demonstrate better performance than all existing EAM/MEAM potentials readily available from the literature. read less S. Becker, E. Devijver, R. Molinier, and N. Jakse, “Unsupervised topological learning approach of crystal nucleation,” Scientific Reports. 2021. link Times cited: 5 M. S. Hasan, R. Lee, and W. Xu, “Deformation nanomechanics and dislocation quantification at the atomic scale in nanocrystalline magnesium,” Journal of Magnesium and Alloys. 2020. link Times cited: 27 S. A. Etesami, M. Laradji, and E. Asadi, “Reliability of molecular dynamics interatomic potentials for modeling of titanium in additive manufacturing processes,” Computational Materials Science. 2020. link Times cited: 5 G. Agarwal and A. Dongare, “Deformation Twinning in Polycrystalline Mg Microstructures at High Strain Rates at the Atomic Scales,” Scientific Reports. 2019. link Times cited: 19 J. F. Troncoso and V. Turlo, “Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium,” Modelling and Simulation in Materials Science and Engineering. 2022. link Times cited: 2 Abstract: Magnesium (Mg) is one of the most abundant metallic elements… read more Abstract: Magnesium (Mg) is one of the most abundant metallic elements in nature and presents attractive mechanical properties in the industry. Particularly, it has a low density and relatively high strength/weight and stiffness/weight ratios, which make it one of the most attractive lightweight metals. However, the huge potential of Mg is restricted by its low ductility, associated with its hexagonal close packed (hcp) structure. This problem can be solved if Mg adopts the body centered cubic (bcc) structure, which is stable at high pressure or in confinement with stiff bcc metals like Nb. Molecular dynamics method is a magnificent tool to study material’s structure and deformation mechanisms at the atomic level, however, requiring accurate interatomic potentials. The majority of the interatomic potentials available in the literature for Mg have only been fitted to the properties of its stable hcp phase. In the present work, we perform systematic study of applicability of currently available Mg potentials to modeling the properties of metastable bcc polymorph of Mg, taking into account cohesive energy curves, elastic constants, stacking fault energies, and phonon dispersion curves. We conclude that the modified embedded atom method (MEAM) potentials are the most suitable for investigating bcc Mg in Mg/Nb nano-composites, while the properties of high-pressure bcc Mg would be better modeled by neural network interatomic potentials after different local atomic environments corresponding to bcc Mg being included into the fitting database. read less H. Putranta, H. Kuswanto, A. Y. Purnama, and S. A. Rani, “Visualization of Body Centered Cubic Energy Bands Based on Spreadsheet-Assisted Tight Binding: Solutions for Distance Material Physics Lectures,” Trends in Sciences. 2022. link Times cited: 0 Abstract: The development of information and communication technology … read more Abstract: The development of information and communication technology also provides convenience and practicality in the world of education. In this paper, an alternative solution is presented for the discussion of energy band material in Body Centered Cubic (BCC) based on tight binding in distance material physics lectures. These activities take advantage of technology assistance in the form of spreadsheet software. Spreadsheet software is used in this research because it is a computational software that can visualize a graphic according to user commands. The use of spreadsheets is also due to being one of the computational programs that are easy to access, operate, and often used by students, especially during the current conditions affected by the Covid-19 pandemic. This research presents a simple way for students to visualize the energy band from BCC through the spreadsheet assistance. This visualization of the energy bands in BCC begins by describing the appropriate mathematical equation. Next, visualize the mathematical equation in graphical form with the spreadsheet assistance. This visualization activity can also be applied to students in material physics courses to help students understand the various characteristics of solids that have the form of BCC in everyday life. Distance material physics lectures that implement the visualization process can increase student creativity to visualize various forms of energy bands of each solid substance present. HIGHLIGHTS In this study, we present an alternative solution to the discussion of energy band material in Body Centered Cubic (BCC) based on dense bonds in distance physics course material Visualization of Body Centered Cubic Energy Bands is done using spreadsheets This study presents a simple way to visualize the energy bands of BCC through the help of a spreadsheet Visualization of energy bands in this BCC begins by describing the appropriate mathematical equations. Next, visualize the mathematical equation in the form of a graph with the assistance of a spreadsheet This visualization activity can be applied to students in material physics courses to help students understand the various characteristics of solid objects in the form of BBC GRAPHICAL ABSTRACT read less W. Jiang, Y. Zhang, L. Zhang, and H. Wang, “Accurate Deep Potential model for the Al–Cu–Mg alloy in the full concentration space,” arXiv: Materials Science. 2020. link Times cited: 24 Abstract: Combining first-principles accuracy and empirical-potential … read more Abstract: Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been particularly challenging for multi-component alloy systems due to the complex and non-linear nature of the associated PES. In this work, we develop an accurate PES model for the Al-Cu-Mg system by employing Deep Potential (DP), a neural network based representation of the PES, and DP Generator (DP-GEN), a concurrent-learning scheme that generates a compact set of ab initio data for training. The resulting DP model gives predictions consistent with first-principles calculations for various binary and ternary systems on their fundamental energetic and mechanical properties, including formation energy, equilibrium volume, equation of state, interstitial energy, vacancy and surface formation energy, as well as elastic moduli. Extensive benchmark shows that the DP model is ready and will be useful for atomistic modeling of the Al-Cu-Mg system within the full range of concentration. read less M. Mendelev et al., “Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys.,” The Journal of chemical physics. 2019. link Times cited: 50 Abstract: The fast increase in available computation power allowed us … read more Abstract: The fast increase in available computation power allowed us to decrease the cooling rate in molecular dynamics (MD) simulation of vitrification by several orders of magnitude. While the reliability of the MD simulation should obviously benefit from this increase in the computational power, in some cases, it led to unexpected results. In particular, Ryltsev et al. [J. Chem. Phys. 149, 164502 (2018)] found that the most popular potentials for the Cu-Zr and Cu-Zr-Al alloys from Mendelev et al. [Philos. Mag. 89, 967 (2009)] and Cheng et al. [Phys. Rev. Lett. 102, 245501 (2009)] do not actually describe good glass forming systems but in contradiction with experiment predict rather fast crystallization of the Cu64.5Zr35.5 alloy which is the well-known example of bulk metallic glasses. In this paper, we present a new Cu-Zr semiempirical potential suitable to simulate vitrification. No crystal nucleation was observed in MD simulation using this potential in the concentration range from 75% to 5% of Zr. Since the new potential leads to about the same liquid structure and viscosity as the Cu-Zr potential from Mendelev et al. [Philos. Mag. 89, 967 (2009)] which failed to describe the good glass formability, our study clearly shows that no reliable conclusions about the glass formability can be deduced based solely on the analysis of the liquid properties and a nucleation/crystal growth study should be performed to address this question. read less Y. Sun, F. Zhang, H. Song, M. Mendelev, C. Wang, and K. Ho, “Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory,” The Journal of Physical Chemistry C. 2019. link Times cited: 4 Abstract: We investigated the homogenous nucleation of the stoichiomet… read more Abstract: We investigated the homogenous nucleation of the stoichiometric B2 and B33 phases in the Ni50Zr50 alloy using the persistent embryo method and the classical nucleation theory. The two phases become very close competitors at large supercoolings, which is consistent with the experimental observations. In the case of the B2 phase, the linear temperature dependence of the solid-liquid interface (SLI) free energy extrapolated to the melting temperature leads to the same value as the one obtained from the capillarity fluctuation method (CFM). In the case of the B33 phases, the SLI free energy is also a linear function of temperature at large supercoolings but the extrapolation to the melting temperature leads to a value which is considerably different from the CFM value. This is consistent with the large anisotropy of the SLI properties of the B33 phase nearby the melting temperature observed in the simulation of the nominally flat interface migration. read less S. A. Etesami, M. Laradji, and E. Asadi, “Transferability of interatomic potentials in predicting the temperature dependency of elastic constants for titanium, zirconium and magnesium,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 4 Abstract: We present our investigation of the current state of the art… read more Abstract: We present our investigation of the current state of the art for the transferability of molecular dynamics (MD) interatomic potentials for high temperature simulations of material processes in terms of elastic constants. With the current advancement of computer power, nanoscale computational models such as MD have the potential to accelerate optimization and development of high temperature material processes provided a robust and transferable interatomic potential. Temperature dependency of elastic constants, despite the low temperature elastic constants, is not commonly used as one of the target material properties to develop interatomic potentials for metals; thus, it is a reliable index to determine the transferability of interatomic potentials for high temperature simulations. We consider all five independent elastic constants and their temperature dependency as an index for our evaluations of available interatomic potentials for titanium (Ti), zirconium (Zr), and magnesium (Mg) as representative metals with a relatively complex crystal structure (hcp). The calculated elastic constants and their deviation from their corresponding experimental values are presented. We provide a through discussion on the transferability of each potential and summarize with the most suitable potentials for high temperature material process simulations for each considered material. read less H. Song and M. I. Mendelev, “Molecular dynamics simulation of phase competition in terbium.,” The Journal of chemical physics. 2018. link Times cited: 5 Abstract: The competition among multiple solid phases determines the f… read more Abstract: The competition among multiple solid phases determines the final microstructures of a material. Such competition can originate at the very beginning of the solidification process. We report the results of molecular dynamics simulation of the phase competition between the hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) phases during the solidification of pure Tb. We found that the liquid supercooled below the hcp melting temperature has both bcc and hcp/fcc nuclei, but only the bcc nuclei grow such that the liquid always solidifies into the bcc phase, even at temperatures where the hcp phase is more stable. The hcp phase can only form in the last liquid droplet or at the bcc grain boundaries. Depending on the bcc grain orientations, the hcp phase jammed between the bcc grains either completely disappears or slowly grows via a solid-state massive transformation mechanism. Once the hcp phase becomes large enough, the stresses associated with its appearance can trigger a martensitic transformation. Yet, not the entire bcc phase is consumed by the martensitic transformation and the remaining bcc phase is transformed into the hcp phase via the solid-state massive transformation mechanism. Finally, if the supercooling is too large, the nucleation becomes almost barrier free and the liquid solidifies into a structure consisting of ultra-fine hcp and bcc grains after which the bcc phase quickly disappears. read less L. P. Aref’eva and I. G. Shebzukhova, “Interfacial Free Energy at the Metallic Crystal–Melt Interface,” Physics of the Solid State*. 2018. link Times cited: 4
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_574574915905_000
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	EAM_Dynamo_WilsonMendelev_2016_Mg__MO_574574915905_000
DOI	10.25950/37d2e66a https://doi.org/10.25950/37d2e66a https://commons.datacite.org/doi.org/10.25950/37d2e66a
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

Verification Check Dashboard

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Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
C The letter grade C was assigned because the normalized error in the computation was 2.39531e-06 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: Mg

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: Mg

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: Mg

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: Mg

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: Mg

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

Species: Mg

Cubic Crystal Basic Properties Table

Species: Mg

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

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

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Mg v004	view	8643
Cohesive energy versus lattice constant curve for diamond Mg v004	view	8982
Cohesive energy versus lattice constant curve for fcc Mg v004	view	8196
Cohesive energy versus lattice constant curve for sc Mg v004	view	8156

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 Mg at zero temperature v006	view	2175
Elastic constants for diamond Mg at zero temperature v001	view	3039
Elastic constants for fcc Mg at zero temperature v006	view	1983
Elastic constants for sc Mg at zero temperature v006	view	4542

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 Mg at zero temperature v004		view	1719

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 Mg in AFLOW crystal prototype A_cF4_225_a v002	view	58026
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cI2_229_a v002	view	83338
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_hP2_194_c v002	view	48912

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 Mg v007	view	1855
Equilibrium zero-temperature lattice constant for diamond Mg v007	view	3455
Equilibrium zero-temperature lattice constant for fcc Mg v007	view	3839
Equilibrium zero-temperature lattice constant for sc Mg v007	view	2783

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 Mg v005		view	50492

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 hcp Mg		view	336519

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 hcp Mg		view	1557810

Errors

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EAM_Dynamo_WilsonMendelev_2016_Mg__MO_574574915905_000

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

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