Source: https://www.ctcms.nist.gov/potentials/refs.html
Timestamp: 2019-04-25 12:21:42+00:00

Document:
P.L. Williams, Y. Mishin, and J.C. Hamilton (2006), "An embedded-atom potential for the Cu-Ag system", Modelling and Simulation in Materials Science and Engineering, 14(5), 817-833. DOI: 10.1088/0965-0393/14/5/002.
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.
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S.M. Foiles, M.I. Baskes, and M.S. Daw (1986), "Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", Physical Review B, 33(12), 7983-7991. DOI: 10.1103/physrevb.33.7983.
J.B. Adams, S.M. Foiles, and W.G. Wolfer (1989), "Self-diffusion and impurity diffusion of fcc metals using the five-frequency model and the Embedded Atom Method", Journal of Materials Research, 4(01), 102-112. DOI: 10.1557/jmr.1989.0102.
H.H. Wu, and D.R. Trinkle (2009), "Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data", Computational Materials Science, 47(2), 577-583. DOI: 10.1016/j.commatsci.2009.09.026.
L.M. Hale, B.M. Wong, J.A. Zimmerman, and X.W. Zhou (2013), "Atomistic potentials for palladium-silver hydrides", Modelling and Simulation in Materials Science and Engineering, 21(4), 45005. DOI: 10.1088/0965-0393/21/4/045005.
Z. Pan, V. Borovikov, M.I. Mendelev, and F. Sansoz (2018), "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, 26(7), 075004. DOI: 10.1088/1361-651x/aadea3.
H. Gao, A. Otero-de-la-Roza, S.M. Aouadi, E.R. Johnson, and A. Martini (2013), "An empirical model for silver tantalate", Modelling and Simulation in Materials Science and Engineering, 21(5), 55002. DOI: 10.1088/0965-0393/21/5/055002.
V. Botu, R. Batra, J. Chapman, and R. Ramprasad (2017), "Machine Learning Force Fields: Construction, Validation, and Outlook", The Journal of Physical Chemistry C, 121(1), 511-522. DOI: 10.1021/acs.jpcc.6b10908.
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K. Choudhary, T. Liang, A. Chernatynskiy, Z. Lu, A. Goyal, S.R. Phillpot, and S.B. Sinnott (2015), "Charge optimized many-body potential for aluminum", Journal of Physics: Condensed Matter, 27(1), 015003. DOI: 10.1088/0953-8984/27/1/015003.
M.I. Pascuet, and J.R. Fernández (2015), "Atomic interaction of the MEAM type for the study of intermetallics in the Al-U alloy", Journal of Nuclear Materials, 467, 229-239. DOI: 10.1016/j.jnucmat.2015.09.030.
J.M. Winey, A. Kubota, and Y.M. Gupta (2009), "A thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum", Modelling and Simulation in Materials Science and Engineering, 17(5), 55004. DOI: 10.1088/0965-0393/17/5/055004.
J.M. Winey, A. Kubota, and Y.M. Gupta (2010), "Thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum", Modelling and Simulation in Materials Science and Engineering, 18(2), 29801. DOI: 10.1088/0965-0393/18/2/029801.
V.V. Zhakhovskii, N.A. Inogamov, Y.V. Petrov, S.I. Ashitkov, and K. Nishihara (2009), "Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials", Applied Surface Science, 255(24), 9592-9596. DOI: 10.1016/j.apsusc.2009.04.082.
M.I. Mendelev, M.J. Kramer, C.A. Becker, and M. Asta (2008), "Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu", Philosophical Magazine, 88(12), 1723-1750. DOI: 10.1080/14786430802206482.
X.-Y. Liu, F. Ercolessi, and J.B. Adams (2004), "Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy", Modelling and Simulation in Materials Science and Engineering, 12(4), 665-670. DOI: 10.1088/0965-0393/12/4/007.
R.R. Zope, and Y. Mishin (2003), "Interatomic potentials for atomistic simulations of the Ti-Al system", Physical Review B, 68(2), 24102. DOI: 10.1103/physrevb.68.024102.
J.B. Sturgeon, and B.B. Laird (2000), "Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum", Physical Review B, 62(22), 14720-14727. DOI: 10.1103/physrevb.62.14720.
Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos (1999), "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations", Physical Review B, 59(5), 3393-3407. DOI: 10.1103/physrevb.59.3393.
G.P. Purja Pun, V. Yamakov, and Y. Mishin (2015), "Interatomic potential for the ternary Ni–Al–Co system and application to atomistic modeling of the B2–L10 martensitic transformation", Modelling and Simulation in Materials Science and Engineering, 23(6), 65006. DOI: 10.1088/0965-0393/23/6/065006.
X.W. Zhou, D.K. Ward, and M.E. Foster (2016), "An analytical bond-order potential for the aluminum copper binary system", Journal of Alloys and Compounds, 680, 752-767. DOI: 10.1016/j.jallcom.2016.04.055.
F. Apostol, and Y. Mishin (2011), "Interatomic potential for the Al-Cu system", Physical Review B, 83(5), 54116. DOI: 10.1103/physrevb.83.054116.
X.-Y. Liu, C.-L. Liu, and L.J. Borucki (1999), "A new investigation of copper's role in enhancing Al-Cu interconnect electromigration resistance from an atomistic view", Acta Materialia, 47(11), 3227-3231. DOI: 10.1016/s1359-6454(99)00186-x.
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.
X.W. Zhou, D.K. Ward, and M.E. Foster (2018), "A bond-order potential for the Al–Cu–H ternary system", New Journal of Chemistry, 42(7), 5215-5228. DOI: 10.1039/c8nj00513c.
M.I. Mendelev, D.J. Srolovitz, G.J. Ackland, and S. Han (2005), "Effect of Fe Segregation on the Migration of a Non-Symmetric Σ5 Tilt Grain Boundary in Al", Journal of Materials Research, 20(1), 208-218. DOI: 10.1557/jmr.2005.0024.
F. Apostol, and Y. Mishin (2010), "Angular-dependent interatomic potential for the aluminum-hydrogen system", Physical Review B, 82(14), 144115. DOI: 10.1103/physrevb.82.144115.
J.E. Angelo, N.R. Moody, and M.I. Baskes (1995), "Trapping of hydrogen to lattice defects in nickel", Modelling and Simulation in Materials Science and Engineering, 3(3), 289-307. DOI: 10.1088/0965-0393/3/3/001.
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.
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.
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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), 45010. DOI: 10.1088/1361-651x/aabaad.
D. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin (2012), "Embedded atom method potentials for Al-Pd-Mn phases", Physical Review B, 85(5), 54201. DOI: 10.1103/physrevb.85.054201.
D. Farkas, and C. Jones (1996), "Interatomic potentials for ternary Nb - Ti - Al alloys", Modelling and Simulation in Materials Science and Engineering, 4(1), 23-32. DOI: 10.1088/0965-0393/4/1/004.
A. Kumar, A. Chernatynskiy, T. Liang, K. Choudhary, M.J. Noordhoek, Y.-T. Cheng, S.R. Phillpot, and S.B. Sinnott (2015), "Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases", Journal of Physics: Condensed Matter, 27(33), 336302. DOI: 10.1088/0953-8984/27/33/336302.
G.P. Purja Pun, and Y. Mishin (2009), "Development of an interatomic potential for the Ni-Al system", Philosophical Magazine, 89(34-36), 3245-3267. DOI: 10.1080/14786430903258184.
Y. Mishin (2004), "Atomistic modeling of the γ and γ'-phases of the Ni-Al system", Acta Materialia, 52(6), 1451-1467. DOI: 10.1016/j.actamat.2003.11.026.
Y. Mishin, M.J. Mehl, and D.A. Papaconstantopoulos (2002), "Embedded-atom potential for B2-NiAl", Physical Review B, 65(22), 224114. DOI: 10.1103/physrevb.65.224114.
K. Choudhary, T. Liang, A. Chernatynskiy, S.R. Phillpot, and S.B. Sinnott (2015), "Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures", Journal of Physics: Condensed Matter, 27(30), 305004. DOI: 10.1088/0953-8984/27/30/305004.
A. Landa, P. Wynblatt, D.J. Siegel, J.B. Adams, O.N. Mryasov, and X.-Y. Liu (2000), "Development of glue-type potentials for the Al-Pb system: phase diagram calculation", Acta Materialia, 48(8), 1753-1761. DOI: 10.1016/s1359-6454(00)00002-1.
M.I. Mendelev, F. Zhang, Z. Ye, Y. Sun, M.C. Nguyen, S.R. Wilson, C.Z. Wang, and K.M. Ho (2015), "Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10alloy", Modelling and Simulation in Materials Science and Engineering, 23(4), 45013. DOI: 10.1088/0965-0393/23/4/045013.
D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R. Drautz, and D.G. Pettifor (2006), "Analytic bond-order potential for the gallium arsenide system", Physical Review B, 73(4), . DOI: 10.1103/physrevb.73.045206.
K. Albe, K. Nordlund, J. Nord, and A. Kuronen (2002), "Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs", Physical Review B, 66(3), . DOI: 10.1103/physrevb.66.035205.
G.P. Purja Pun (2017), "to be published".
G.E. Norman, S.V. Starikov, and V.V. Stegailov (2012), "Atomistic simulation of laser ablation of gold: Effect of pressure relaxation", Journal of Experimental and Theoretical Physics, 114(5), 792-800. DOI: 10.1134/s1063776112040115.
S.V. Starikov, A.Y. Faenov, T.A. Pikuz, I.Y. Skobelev, V.E. Fortov, S. Tamotsu, M. Ishino, M. Tanaka, N. Hasegawa, M. Nishikino, T. Kaihori, T. Imazono, M. Kando, and T. Kawachi (2014), "Soft picosecond X-ray laser nanomodification of gold and aluminum surfaces", Applied Physics B, 116(4), 1005-1016. DOI: 10.1007/s00340-014-5789-y.
P.A.T. Olsson (2010), "Transverse resonant properties of strained gold nanowires", Journal of Applied Physics, 108(3), 34318. DOI: 10.1063/1.3460127.
G. Grochola, S.P. Russo, and I.K. Snook (2005), "On fitting a gold embedded atom method potential using the force matching method", The Journal of Chemical Physics, 123(20), 204719. DOI: 10.1063/1.2124667.
C.J. O'Brien, C.M. Barr, P.M. Price, K. Hattar, and S.M. Foiles (2017), "Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals", Journal of Materials Science, 53(4), 2911-2927. DOI: 10.1007/s10853-017-1706-1.
S.V. Starikov, N.Y. Lopanitsyna, D.E. Smirnova, and S.V. Makarov (2018), "Atomistic simulation of Si-Au melt crystallization with novel interatomic potential", Computational Materials Science, 142, 303-311. DOI: 10.1016/j.commatsci.2017.09.054.
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J.H. Los, J.M.H. Kroes, K. Albe, R.M. Gordillo, M.I. Katsnelson, and A. Fasolino (2017), "Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h-BN", Physical Review B, 96(18), . DOI: 10.1103/physrevb.96.184108.
A. Agrawal, R. Mishra, L. Ward, K.M. Flores, and W. Windl (2013), "An embedded atom method potential of beryllium", Modelling and Simulation in Materials Science and Engineering, 21(8), 85001. DOI: 10.1088/0965-0393/21/8/085001.
J. Byggmästar, E.A. Hodille, Y. Ferro, and K. Nordlund (2018), "Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions", Journal of Physics: Condensed Matter, 30(13), 135001. DOI: 10.1088/1361-648x/aaafb3.
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K.O.E. Henriksson, C. Björkas, and K. Nordlund (2013), "Atomistic simulations of stainless steels: a many-body potential for the Fe-Cr-C system", Journal of Physics: Condensed Matter, 25(44), 445401. DOI: 10.1088/0953-8984/25/44/445401.
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S.M. Eich, D. Beinke, and G. Schmitz (2015), "Embedded-atom potential for an accurate thermodynamic description of the iron-chromium system", Computational Materials Science, 104, 185-192. DOI: 10.1016/j.commatsci.2015.03.047.
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M.I. Mendelev, M.J. Kramer, R.T. Ott, D.J. Sordelet, D. Yagodin, and P. Popel (2009), "Development of suitable interatomic potentials for simulation of liquid and amorphous Cu-Zr alloys", Philosophical Magazine, 89(11), 967-987. DOI: 10.1080/14786430902832773.
M.I. Mendelev, D.J. Sordelet, and M.J. Kramer (2007), "Using atomistic computer simulations to analyze x-ray diffraction data from metallic glasses", Journal of Applied Physics, 102(4), 43501. DOI: 10.1063/1.2769157.
E. Asadi, M.A. Zaeem, S. Nouranian, and M.I. Baskes (2015), "Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales", Physical Review B, 91(2), 24105. DOI: 10.1103/physrevb.91.024105.
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M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun, and M. Asta (2003), "Development of new interatomic potentials appropriate for crystalline and liquid iron", Philosophical Magazine, 83(35), 3977-3994. DOI: 10.1080/14786430310001613264.
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J. Byggmästar, M. Nagel, K. Albe, K. Henriksson, and K. Nordlund (2019), "Analytical interatomic bond-order potential for simulations of oxygen defects in iron", Journal of Physics: Condensed Matter, 31, 215401. DOI: 10.1088/1361-648x/ab0931.
G.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han, and A.V. Barashev (2004), "Development of an interatomic potential for phosphorus impurities in α-iron", Journal of Physics: Condensed Matter, 16(27), S2629-S2642. DOI: 10.1088/0953-8984/16/27/003.
M.I. Mendelev, S. Han, W.- Son, G.J. Ackland, and D.J. Srolovitz (2007), "Simulation of the interaction between Fe impurities and point defects in V", Physical Review B, 76(21), 214105. DOI: 10.1103/physrevb.76.214105.
A. Béré, and A. Serra (2006), "On the atomic structures, mobility and interactions of extended defects in GaN: dislocations, tilt and twin boundaries", Philosophical Magazine, 86(15), 2159-2192. DOI: 10.1080/14786430600640486.
J. Nord, K. Albe, P. Erhart, and K. Nordlund (2003), "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride", Journal of Physics: Condensed Matter, 15(32), 5649-5662. DOI: 10.1088/0953-8984/15/32/324.
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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.
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), 24116. DOI: 10.1103/physrevb.73.024116.
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S. Han, L.A. Zepeda-Ruiz, G.J. Ackland, R. Car, and D.J. Srolovitz (2003), "Interatomic potential for vanadium suitable for radiation damage simulations", Journal of Applied Physics, 93(6), 3328-3335. DOI: 10.1063/1.1555275.
G.J. Ackland, and R. Thetford (1987), "An improved N-body semi-empirical model for body-centred cubic transition metals", Philosophical Magazine A, 56(1), 15-30. DOI: 10.1080/01418618708204464.
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D.E. Smirnova, A.Y. Kuksin, S.V. Starikov, V.V. Stegailov, Z. Insepov, J. Rest, and A.M. Yacout (2013), "A ternary EAM interatomic potential for U-Mo alloys with xenon", Modelling and Simulation in Materials Science and Engineering, 21(3), 35011. DOI: 10.1088/0965-0393/21/3/035011.
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Y. Zhang, R. Ashcraft, M.I. Mendelev, C.Z. Wang, and K.F. Kelton (2016), "Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy", The Journal of Chemical Physics, 145(20), 204505. DOI: 10.1063/1.4968212.
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M.I. Mendelev, M.J. Kramer, S.G. Hao, K.M. Ho, and C.Z. Wang (2012), "Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy", Philosophical Magazine, 92(35), 4454-4469. DOI: 10.1080/14786435.2012.712220.
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A. Fortini, M.I. Mendelev, S. Buldyrev, and D. Srolovitz (2008), "Asperity contacts at the nanoscale: Comparison of Ru and Au", Journal of Applied Physics, 104(7), 74320. DOI: 10.1063/1.2991301.
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D.E. Smirnova, S.V. Starikov, and V.V. Stegailov (2012), "Interatomic potential for uranium in a wide range of pressures and temperatures", Journal of Physics: Condensed Matter, 24(14), 149501. DOI: 10.1088/0953-8984/24/14/149501.
A.P. Moore, B. Beeler, C. Deo, M.I. Baskes, and M.A. Okuniewski (2015), "Atomistic modeling of high temperature uranium\textendashzirconium alloy structure and thermodynamics", Journal of Nuclear Materials, 467, 802-819. DOI: 10.1016/j.jnucmat.2015.10.016.
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M.I. Mendelev (2015), "to be published".
M.I. Mendelev, M.J. Rahman, J.J. Hoyt, and M. Asta (2010), "Molecular-dynamics study of solid-liquid interface migration in fcc metals", Modelling and Simulation in Materials Science and Engineering, 18(7), 74002. DOI: 10.1088/0965-0393/18/7/074002.

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