× Updated! Potentials that share interactions are now listed as related models.
 
Citation: S.R. Wilson, and M.I. Mendelev (2016), "A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals", The Journal of Chemical Physics, 144(14), 144707. DOI: 10.1063/1.4946032.
Abstract: We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

Notes: This potential is a variant of D.Y. Sun, M.I. Mendelev, C.A. Becker, K. Kudin, T. Haxhimali, M. Asta, J.J. Hoyt, A. Karma, and D.J. Srolovitz, "Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg," Phys. Rev. B, 73, 024116 (2006), 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). The reference was updated on 12 Mar. 2018.

LAMMPS pair_style eam/fs (2016--Wilson-S-R--Mg--LAMMPS--ipr1)
See Computed Properties
Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 7 Dec. 2015 and posted with his permission. Update 19 July 2021: The contact email in the file's header has been changed. Update Jan 14 2022: Citation information has been updated in the file's header.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2016--Wilson-S-R--Mg--LAMMPS--ipr1.
Link(s):
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the Mg interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: Y.-M. Kim, N.J. Kim, and B.-J. Lee (2009), "Atomistic Modeling of pure Mg and Mg-Al systems", Calphad, 33(4), 650-657. DOI: 10.1016/j.calphad.2009.07.004.
Abstract: Interatomic potentials for pure Mg and the Mg-Al binary system have been developed based on the modified embedded-atom method (MEAM) potential formalism. The potentials can describe various fundamental physical properties of pure Mg (bulk, point defect, planar defect and thermal properties) and alloy behaviors (thermodynamic, structural and elastic properties) in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations on the deformation behavior of pure Mg and the effect of alloying element Al on it is discussed.

LAMMPS pair_style meam (2009--Kim-Y-M--Mg--LAMMPS--ipr1)
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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: D.Y. Sun, M.I. Mendelev, C.A. Becker, K. Kudin, T. Haxhimali, M. Asta, J.J. Hoyt, A. Karma, and D.J. Srolovitz (2006), "Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg", Physical Review B, 73(2), 024116. DOI: 10.1103/physrevb.73.024116.
Abstract: Crystal-melt interfacial free energies (γ) are computed for hcp Mg by employing equilibrium molecular-dynamics (MD) simulations and the capillary-fluctuation method (CFM). This work makes use of a newly developed embedded-atom-method (EAM) interatomic potential for Mg fit to crystal, liquid, and melting properties. We describe how the CFM, which has previously been applied to cubic systems only, can be generalized for studies of hcp metals by employing a parametrization for the orientation dependence of γ in terms of hexagonal harmonics. The method is applied in the calculation of the Turnbull coefficient (α) and crystalline anisotropies of γ. We obtain a value of α=0.48, with interfacial free energies for different high-symmetry orientations differing by approximately 1%. These results are compared to those obtained in previous MD-CFM studies for cubic EAM metals as well as experimental studies of solid-liquid interfaces in hcp alloys. In addition, the implications of our results for the prediction of dendrite growth directions in hcp metals are discussed.

LAMMPS pair_style eam/fs (2006--Sun-D-Y--Mg--LAMMPS--ipr1)
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Notes: This file was provided by Mikhail Mendelev. Except for comments, this file is identical to "Mg_mm.eam.fs" in the August 22, 2018 LAMMPS distribution. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2006--Sun-D-Y--Mg--LAMMPS--ipr1.
Link(s):
Citation: X.W. Zhou, R.A. Johnson, and H.N.G. Wadley (2004), "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers", Physical Review B, 69(14), 144113. DOI: 10.1103/physrevb.69.144113.
Abstract: Recent molecular dynamics simulations of the growth of [Ni0.8Fe0.2/Au] multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited (111) [NiFe/CoFe/Cu] multilayers. Unlike misfit dislocations that accommodate lattice mismatch, the dislocation structures observed here increase the mismatch strain energy. Stop-action observations of the dynamically evolving atomic structures indicate that during deposition on the (111) surface of a fcc lattice, adatoms may occupy either fcc sites or hcp sites. This results in the random formation of fcc and hcp domains, with dislocations at the domain boundaries. These dislocations enable atoms to undergo a shift from fcc to hcp sites, or vice versa. These shifts lead to missing atoms, and therefore a later deposited layer can have missing planes compared to a previously deposited layer. This dislocation formation mechanism can create tensile stress in fcc films. The probability that such dislocations are formed was found to quickly diminish under energetic deposition conditions.

FORTRAN (2004--Zhou-X-W--Mg--FORTRAN--ipr1)
Notes: These are the original files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. C.A. Becker (NIST) modified create.f to include the reference in the generated potential files and the EAM.input file for this composition. These files can be used to generate alloy potentials for Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, and Zr by editing EAM.input. However, as addressed in the reference, these potentials were not designed for use with metal compounds.
File(s): superseded


LAMMPS pair_style eam/alloy (2004--Zhou-X-W--Mg--LAMMPS--ipr1)
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Notes: This file was generated by C.A. Becker (NIST) from create.f and posted with X.W. Zhou's (Sandia National Laboratory) permission.
File(s): superseded


FORTRAN (2004--Zhou-X-W--Mg--FORTRAN--ipr2)
Notes: The file Zhou04_create_v2.f is an updated version of create.f modified by L.M. Hale (NIST) following advice from X.W. Zhou (Sandia National Laboratory). This version removes spurious fluctuations in the tabulated functions of the original potential files caused by single/double precision floating point number conflicts.
File(s):
LAMMPS pair_style eam/alloy (2004--Zhou-X-W--Mg--LAMMPS--ipr2)
See Computed Properties
Notes: This file was generated by L.M. Hale from Zhou04_create_v2.f on 13 April 2018 and posted with X.W. Zhou's (Sandia National Laboratory) permission. This version corrects an issue with spurious fluctuations in the tabulated functions.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Zhou-X-W--Mg--LAMMPS--ipr1.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Zhou-X-W--Mg--LAMMPS--ipr2.
Link(s):
 
Citation: B. Jelinek, S. Groh, M.F. Horstemeyer, J. Houze, S.G. Kim, G.J. Wagner, A. Moitra, and M.I. Baskes (2012), "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", Physical Review B, 85(24), 245102. DOI: 10.1103/physrevb.85.245102.
Abstract: A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.

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Notes: This file was sent by Bohumir Jelinek (Mississippi State University) and posted on 3 July 2012. He noted, "This is a MEAM potential for Al, Si, Mg, Cu, Fe alloys. It works with LAMMPS, version 19 Jul 2011 or later, when compiled with MEAM support. Most of the MEAM potential results presented in the accompanying paper can be reproduced with Atomistic Simulation Environment (ASE) and testing routines are provided in ase-atomistic-potential-tests-rev60.tar.gz"
File(s):
 
Citation: Y.-M. Kim, N.J. Kim, and B.-J. Lee (2009), "Atomistic Modeling of pure Mg and Mg-Al systems", Calphad, 33(4), 650-657. DOI: 10.1016/j.calphad.2009.07.004.
Abstract: Interatomic potentials for pure Mg and the Mg-Al binary system have been developed based on the modified embedded-atom method (MEAM) potential formalism. The potentials can describe various fundamental physical properties of pure Mg (bulk, point defect, planar defect and thermal properties) and alloy behaviors (thermodynamic, structural and elastic properties) in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations on the deformation behavior of pure Mg and the effect of alloying element Al on it is discussed.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: M.I. Mendelev, M. Asta, M.J. Rahman, and J.J. Hoyt (2009), "Development of interatomic potentials appropriate for simulation of solid-liquid interface properties in Al-Mg alloys", Philosophical Magazine, 89(34-36), 3269-3285. DOI: 10.1080/14786430903260727.
Abstract: Different approaches are analyzed for construction of semi-empirical potentials for binary alloys, focusing specifically on the capability of these potentials to describe solid–liquid phase equilibria, as a pre-requisite to studies of solidification phenomena. Fitting ab initio compound data does not ensure correct reproduction of the dilute solid-solution formation energy, and explicit inclusion of this quantity in the potential development procedure does not guarantee that the potential will predict the correct solid–liquid phase diagram. Therefore, we conclude that fitting only to solid phase properties, as is done in most potential development procedures, generally is not sufficient to develop a semi-empirical potential suitable for the simulation of solidification. A method is proposed for the incorporation of data for liquid solution energies in the potential development procedure, and a new semi-empirical potential developed suitable for simulations of dilute alloys of Mg in Al. The potential correctly reproduces both zero-temperature solid properties and solidus and liquid lines on the Al-rich part of the Al–Mg phase diagram.

Notes: Update 2010-1-11: Reference information added.

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Notes: This file was submitted by M.I. Mendelev and posted on 17 Jul. 2009. 11 Jan. 2010 Update: the first line of the header was updated to reflect the publication status. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2009--Mendelev-M-I--Al-Mg--LAMMPS--ipr1.
Link(s):
Citation: X.-Y. Liu, and J.B. Adams (1998), "Grain-boundary segregation in Al-10%Mg alloys at hot working temperatures", Acta Materialia, 46(10), 3467-3476. DOI: 10.1016/s1359-6454(98)00038-x.
Abstract: Monte-Carlo simulations are done to determine Mg enrichment at various grain-boundaries of Al–10%Mg alloys at hot working temperatures. The interatomic potentials used in the simulations are developed using the force-matching method. The Mg segregation levels at the grain-boundaries are found to vary from 20% to 40%. The segregation enrichment differences at different grain-boundary sites are explained in terms of atomic size and local hydrostatic stress. The segregation level varies strongly with [110] tilt boundaries from low to high angle while showing minimal variation with [100] twist boundaries. Segregation levels are found to have some correlation with grain-boundary energy. The effect on grain-boundary decohesion due to Mg segregation is found to be a modest (10--35%) reduction in fracture energy compared to the fracture energy in pure Al.

EAM setfl (1998--Liu-X-Y--Al-Mg--table--ipr1)
Notes: almg.liu is posted with the permission of J.B. Adams and X.-Y. Liu.
File(s):
LAMMPS pair_style eam/alloy (1998--Liu-X-Y--Al-Mg--LAMMPS--ipr1)
See Computed Properties
Notes: To make the almg.liu file compatible with the eam/alloy style in LAMMPS, replace line 4 with "2 Mg Al" and the "D"s with "E"s in the numbers. This has been done in almg.liu.eam.alloy.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1998--Liu-X-Y--Al-Mg--LAMMPS--ipr1.
Link(s):
Citation: X.-Y. Liu, P.P. Ohotnicky, J.B. Adams, C. Lane Rohrer, and R.W. Hyland (1997), "Anisotropic surface segregation in Al-Mg alloys", Surface Science, 373(2-3), 357-370. DOI: 10.1016/s0039-6028(96)01154-5.
Abstract: A set of embedded-atom method (EAM) potentials for Al-Mg alloys are developed using the "force matching" method. The potentials are fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures. Using the potentials, Monte Carlo simulations are performed to study Mg segregation at different low-index surfaces of an Al alloy with 1–10 at% Mg. Surface enrichments of Mg of the order of 80% are found, and the segregation behavior is generally anisotropic. A set of discrete lattice-plane calculations, based on the nearest-neighbor broken-bond model corrected for strain energy, are shown to drastically reduce the anisotropy of surface segregation.

EAM setfl (1997--Liu-X-Y--Al-Mg--table--ipr1)
Notes: mg-al-set.txt was obtained from http://enpub.fulton.asu.edu/cms/potentials/main/main.htm and posted with the permission of J.B. Adams and X.-Y. Liu.
File(s):
LAMMPS pair_style eam/alloy (1997--Liu-X-Y--Al-Mg--LAMMPS--ipr1)
See Computed Properties
Notes: To make the mg-al-set.txt file compatible with the eam/alloy style in LAMMPS, replace line 4 with "2 Mg Al" and the "D"s with "E"s in the numbers. This has been done in mg-al-set.eam.alloy.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1997--Liu-X-Y--Al-Mg--LAMMPS--ipr1.
Link(s):
 
Citation: D.E. Dickel, M.I. Baskes, I. Aslam, and C.D. Barrett (2018), "New interatomic potential for Mg-Al-Zn alloys with specific application to dilute Mg-based alloys", Modelling and Simulation in Materials Science and Engineering, 26(4), 045010. DOI: 10.1088/1361-651x/aabaad.
Abstract: Because of its very large c/a ratio, zinc has proven to be a difficult element to model using semi-empirical classical potentials. It has been shown, in particular, that for the modified embedded atom method (MEAM), a potential cannot simultaneously have an hcp ground state and c/a ratio greater than ideal. As an alloying element, however, useful zinc potentials can be generated by relaxing the condition that hcp be the lowest energy structure. In this paper, we present a MEAM zinc potential, which gives accurate material properties for the pure state, as well as a MEAM ternary potential for the Mg-Al-Zn system which will allow the atomistic modeling of a wide class of alloys containing zinc. The effects of zinc in simple Mg-Zn for this potential is demonstrated and these results verify the accuracy for the new potential in these systems.

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Notes: These files were submitted by Doyl Dickel on May 17, 2018.
File(s):
 
Citation: K.-H. Kim, J.B. Jeon, and B.-J. Lee (2015), "Modified embedded-atom method interatomic potentials for Mg-X (X=Y, Sn, Ca) binary systems", Calphad, 48, 27-34. DOI: 10.1016/j.calphad.2014.10.001.
Abstract: Interatomic potentials for pure Ca and Mg-X (X=Y,Sn,Ca) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials can describe various fundamental physical properties of pure Ca (bulk, defect and thermal properties) and the alloy behavior (structural, thermodynamic and defect properties of solid solutions and compounds) of binary systems in reasonable agreement with experimental data or first-principles and other calculations. The applicability of the developed potentials to atomistic investigations of the deformation behavior of Mg and its alloys is discussed together with some challenging points that need further attention.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: H.-S. Jang, D. Seol, and B.-J. Lee (2019), "Modified embedded-atom method interatomic potential for the Mg–Zn–Ca ternary system", Calphad, 67, 101674. DOI: 10.1016/j.calphad.2019.101674.
Abstract: Mg–Zn–Ca alloys are representative Mg alloys with high formability at room temperature. Their high formability is thought to be related to slip, twinning, and recrystallization of the alloys, but the detailed mechanisms have not yet been clarified. To enable atomistic simulations for investigating those behaviors, an interatomic potential for the Mg–Zn–Ca ternary system was developed. The development was based on the second nearest-neighbor modified embedded-atom method formalism, combining previously developed Mg–Zn and Mg–Ca potentials with the newly developed Zn–Ca binary potential. The Zn–Ca and Mg–Zn–Ca potentials reproduce structural, elastic, and thermodynamic properties of compounds and solution phases of relevant alloy systems in reasonable agreement with experimental data, first-principles and CALPHAD calculations. The applicability of the developed potentials is demonstrated through calculations of the effects of Zn and Ca solutes on the generalized stacking fault energy for various slip systems, segregation energy on twin boundaries, and volumetric misfit strain.

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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: N.P. Bailey, J. Schiøtz, and K.W. Jacobsen (2004), "Simulation of Cu-Mg metallic glass: Thermodynamics and structure", Physical Review B, 69(14), 144205. DOI: 10.1103/physrevb.69.144205.
Abstract: We have obtained effective medium theory interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We have produced low-temperature configurations by cooling from the melt at as slow a rate as practical, using constant temperature and pressure molecular dynamics. During the cooling process we have carried out thermodynamic analyses based on the temperature dependence of the enthalpy and its derivative, the specific heat, from which the glass transition temperature may be determined. We have also carried out structural analyses using the radial distribution function (RDF) and common neighbor analysis (CNA). Our analysis suggests that the splitting of the second peak, commonly associated with metallic glasses, in fact, has little to do with the glass transition itself, but is simply a consequence of the narrowing of peaks associated with structural features present in the liquid state. In fact, the splitting temperature for the Cu-Cu RDF is well above Tg. The CNA also highlights a strong similarity between the structure of the intermetallic alloys and the amorphous alloys of similar composition. We have also investigated the diffusivity in the supercooled regime. Its temperature dependence indicates fragile-liquid behavior, typical of binary metallic glasses. On the other hand, the relatively low specific-heat jump of around 1.5kB/atom indicates apparent strong-liquid behavior, but this can be explained by the width of the transition due to the high cooling rates.
Citation: N.P. Bailey, J. Schiøtz, and K.W. Jacobsen (2017), "Erratum: Simulation of Cu-Mg metallic glass: Thermodynamics and structure [Phys. Rev. B \n69\n, 144205 (2004)]", Physical Review B, 96(5), 059904. DOI: 10.1103/physrevb.96.059904.

Notes: This model implements a special parametrization optimized for CuMg bulk metallic glasses only! It probably gives reasonable results for other CuMg compounds.

 
Citation: D.E. Smirnova, S.V. Starikov, and A.M. Vlasova (2018), "New interatomic potential for simulation of pure magnesium and magnesium hydrides", Computational Materials Science, 154, 295-302. DOI: 10.1016/j.commatsci.2018.07.051.
Abstract: We develop an interatomic potential intended for the study of Mg-H system using atomistic methods. The reported potential has an angular-dependent form and can be used for simulation of pure magnesium, as well as for consideration of binary cases including Mg and H. Summary of the performed tests on elastic, thermophysical and diffusional properties proves that the potential has a wide range of applicability. For example, it can be used to model phase transitions existing in pure magnesium (liquid <-> hcp and bcc <-> hcp). We also show how the model represents energies of different point defects and stacking faults in Mg. The primary purpose of the potential is the simulation of hydrogen behavior in magnesium. Here we show examples of the hydrogen diffusion and clusterization in hcp magnesium. Also, it is shown that the proposed potential reproduces stable structures for some of the existing magnesium hydrides: α-MgH2 (P42/mnm) and γ-MgH2 (Pbcn).

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Notes: These files were submitted by Sergei Starikov on July 28, 2018.
File(s):
 
Citation: Y.-M. Kim, I.-H. Jung, and B.-J. Lee (2012), "Atomistic modeling of pure Li and Mg-Li system", Modelling and Simulation in Materials Science and Engineering, 20(3), 035005. DOI: 10.1088/0965-0393/20/3/035005.
Abstract: Interatomic potentials for pure Li and the Mg-Li binary system have been developed based on the second nearest-neighbor modified embedded-atom method formalism. The potentials can describe various fundamental physical properties of pure Li (bulk, point defect, planar defect and thermal properties) and alloy behaviors (thermodynamic, structural and elastic properties) in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations on the deformation behavior of Mg alloys and the effect of Li is demonstrated.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: K.-H. Kim, and B.-J. Lee (2017), "Modified embedded-atom method interatomic potentials for Mg-Nd and Mg-Pb binary systems", Calphad, 57, 55-61. DOI: 10.1016/j.calphad.2017.03.003.
Abstract: Interatomic potentials for the Mg-Nd and Mg-Pb binary systems have been developed within the framework of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe a wide range of fundamental materials properties (thermodynamic, structural and elastic properties of compound and solution phases) of relevant systems in reasonable agreement with experimental data or first-principles and CALPHAD calculations. The applicability of the developed potentials to atomistic simulations on deformation behavior in Mg and its alloys is demonstrated by showing that the potentials reproduce related material properties reasonably and are transferable sufficiently.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: K.-H. Kim, and B.-J. Lee (2017), "Modified embedded-atom method interatomic potentials for Mg-Nd and Mg-Pb binary systems", Calphad, 57, 55-61. DOI: 10.1016/j.calphad.2017.03.003.
Abstract: Interatomic potentials for the Mg-Nd and Mg-Pb binary systems have been developed within the framework of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe a wide range of fundamental materials properties (thermodynamic, structural and elastic properties of compound and solution phases) of relevant systems in reasonable agreement with experimental data or first-principles and CALPHAD calculations. The applicability of the developed potentials to atomistic simulations on deformation behavior in Mg and its alloys is demonstrated by showing that the potentials reproduce related material properties reasonably and are transferable sufficiently.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: K.-H. Kim, J.B. Jeon, and B.-J. Lee (2015), "Modified embedded-atom method interatomic potentials for Mg-X (X=Y, Sn, Ca) binary systems", Calphad, 48, 27-34. DOI: 10.1016/j.calphad.2014.10.001.
Abstract: Interatomic potentials for pure Ca and Mg-X (X=Y,Sn,Ca) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials can describe various fundamental physical properties of pure Ca (bulk, defect and thermal properties) and the alloy behavior (structural, thermodynamic and defect properties of solid solutions and compounds) of binary systems in reasonable agreement with experimental data or first-principles and other calculations. The applicability of the developed potentials to atomistic investigations of the deformation behavior of Mg and its alloys is discussed together with some challenging points that need further attention.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: K.-H. Kim, J.B. Jeon, and B.-J. Lee (2015), "Modified embedded-atom method interatomic potentials for Mg-X (X=Y, Sn, Ca) binary systems", Calphad, 48, 27-34. DOI: 10.1016/j.calphad.2014.10.001.
Abstract: Interatomic potentials for pure Ca and Mg-X (X=Y,Sn,Ca) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials can describe various fundamental physical properties of pure Ca (bulk, defect and thermal properties) and the alloy behavior (structural, thermodynamic and defect properties of solid solutions and compounds) of binary systems in reasonable agreement with experimental data or first-principles and other calculations. The applicability of the developed potentials to atomistic investigations of the deformation behavior of Mg and its alloys is discussed together with some challenging points that need further attention.

LAMMPS pair_style meam (2015--Kim-K-H--Mg-Y--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: H.-S. Jang, K.-M. Kim, and B.-J. Lee (2018), "Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system", Calphad, 60, 200-207. DOI: 10.1016/j.calphad.2018.01.003.
Abstract: Interatomic potentials for pure Zn and Mg-Zn binary system have been developed on the basis of the second nearest-neighbor modified embedded-atom method formalism. The potentials describe fundamental material properties of pure Zn (bulk, defect, and thermal properties) reasonably and reproduce the alloy behavior (thermodynamic, structural, and elastic properties of compounds and solution phases) of Mg-Zn alloys well in good agreement with experiments, first-principles and CALPHAD. The applicability of the developed potentials to atom-scale investigations on the slip behavior of Mg-Zn alloys is also demonstrated by showing that the calculated effects of Zn on the general stacking fault energy on the basal, prismatic and pyramidal planes are consistent with first-principles calculations.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
Citation: P. Brommer, M. Boissieu, H. Euchner, S. Francoual, F. Gähler, M. Johnson, K. Parlinski, and K. Schmalzl (2009), "Vibrational properties of MgZn2", Zeitschrift für Kristallographie - Crystalline Materials, 224(1-2), 97-100. DOI: 10.1524/zkri.2009.1085.
Abstract: We present here simulation results on the dynamical structure factor of the C14 Laves Phase of MgZn2, the simplest of the Mg–(Al,Zn) Frank-Kasper alloy phases. The dynamical structure factor was determined in two ways. Firstly, the dynamical matrix was obtained in harmonic approximation from ab-initio forces. The dynamical structure factor can then be computed from the eigenvalues of the dynamical matrix. Alternatively, Molecular Dynamics simulations of a larger sample were used to measure the correlation function corresponding to the dynamical structure factor. Both results are compared to data from neutron scattering experiments. This comparison also includes the intensity distribution, which is a very sensitive test. We find that the dynamical structure factor determined with either method agrees reasonably well with the experiment. In particular, the intensity transfer from acoustic to optic phonon modes can be reproduced correctly. This shows that simulation studies can complement phonon dispersion measurements.

Notes: The EAM potential used in the simulations was fitted to the vibrational properties of the MgZn2 Laves phase.

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Notes: Listing found at https://openkim.org.
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Citation: S.R. Wilson, and M.I. Mendelev (2016), "A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals", The Journal of Chemical Physics, 144(14), 144707. DOI: 10.1063/1.4946032.
Abstract: We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

Notes: This listing is for the Mg' parameterization listed in the reference. This potential is a modification of the 2016--Wilson-S-R-Mendelev-M-I--Mg potential. This potential was developed to study the effects of the latent heat and the liquid structure on the SLI free energy. Reference information updated March 5, 2020.

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Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 7 Dec. 2015 and posted with his permission. Update 19 July 2021: The contact email in the file's header has been changed. Update Jan 14 2022: Citation information has been updated in the file's header.
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Date Created: October 5, 2010 | Last updated: June 09, 2022