ATK-ForceField

Introduction

The ATK-ForceField module provides calculators for empirical force fields [SHC+17]. It includes the following calculators:

Note

For ATK-versions older than 2017, this module is present under the name ATK-Classical.

TremoloX

The TremoloXCalculator, which provides most of the potential classes and parameters sets in the ATK-ForceField module, is developed by the Fraunhofer Institute for Algorithms and Scientific Computing (SCAI). For details about TremoloX, see also www.tremolo-x.com.

TremoloX uses highly efficient state of the art algorithms for the treatment of short- and long-range potentials. TremoloX provides a large database of pre-defined TremoloX potential parameter sets, for modeling of systems in material science and nanotechnology. It also allows the user to set up custom potentials by combining the available TremoloX potential classes.

TremoloX potential classes

TremoloX potential parameter sets

Anwar_NaCl_2003 (Na, Cl)

Jamshed Anwar and Daan Frenkel and Massimo G. Noro, Calculation of the melting point of NaCl by molecular simulation, The Journal of Chemical Physics, 118, pp. 728-735, 2003 link

Billeter_HNOSi_2006 (H, Si, O, N)

Billeter, Salomon R. and Curioni, Alessandro and Fischer, Dominik and Andreoni, Wanda, Ab initio derived augmented Tersoff potential for silicon oxynitride compounds and their interfaces with silicon, Phys. Rev. B, 73, p. 155329, 2006 link

Broglia_HfOSi_2014 (Si, Hf, O)

G Broglia and G Ori and L Larcher and M Montorsi, Molecular dynamics simulation of amorphous HfO2 for resistive RAM applications, Modelling and Simulation in Materials Science and Engineering, 22, p. 065006, 2014 link

COMB_NTi_2014 (N, Ti)

Y-T Cheng and T Liang and J A Martinez and S R Phillpot and S B Sinnott, A charge optimized many-body potential for titanium nitride (TiN), Journal of Physics: Condensed Matter, 26, p. 265004, 2014 link

COMB_OSi_2007 (Si, O)

Yu, Jianguo and Sinnott, Susan B. and Phillpot, Simon R., Charge optimized many-body potential for the Si/SiO2 system, Phys. Rev. B, 75, p. 085311, 2007 link

COMB_OSi_2010 (Si, O)

Shan, Tzu-Ray and Devine, Bryce D. and Hawkins, Jeffery M. and Asthagiri, Aravind and Phillpot, Simon R. and Sinnott, Susan B., Second-generation charge-optimized many-body potential for Si/SiO2 and amorphous silica, Phys. Rev. B, 82, p. 235302, 2010 link

EAMFS_Ag_1987 (Ag)

Ackland, GJ and Tichy, G and Vitek, V and Finnis, MW, Simple N-body potentials for the noble metals and nickel, Philosophical Magazine A, 56, pp. 735-756, 1987

EAMFS_AlFe_2005 (Al, Fe)

    1. Mendelev and D. J. Srolovitz and G. J. Ackland and S. Han, Effect of Fe segregation on the migration of a non-symmetric Sigma 5 tilt grain boundary in Al, J. Mater. Res., 20, pp. 208-218, 2005

EAMFS_AlMg_2009 (Mg, Al)

Mendelev, MI and Asta, M and Rahman, MJ and Hoyt, JJ, Development of interatomic potentials appropriate for simulation of solid–liquid interface properties in Al–Mg alloys, Philosophical Magazine, 89, pp. 3269-3285, 2009

EAMFS_AlSm_2015 (Al, Sm)

Mendelev, MI and Zhang, F and Ye, Z and Sun, Y and Nguyen, MC and Wilson, SR and Wang, CZ and Ho, KM, Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy, Modelling and Simulation in Materials Science and Engineering, 23, p. 045013, 2015

EAMFS_Al_2000 (Al)

Sturgeon, Jess B and Laird, Brian B, Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum, Physical Review B, 62, p. 14720, 2000

EAMFS_Al_2008 (Al)

Mendelev, MI and Kramer, MJ and Becker, CA and Asta, M, Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu, Philosophical Magazine, 88, pp. 1723-1750, 2008

EAMFS_Au_1987 (Au)

Ackland, GJ and Tichy, G and Vitek, V and Finnis, MW, Simple N-body potentials for the noble metals and nickel, Philosophical Magazine A, 56, pp. 735-756, 1987

EAMFS_CFe_2008 (C, Fe)

Hepburn, Derek J and Ackland, Graeme J, Metallic-covalent interatomic potential for carbon in iron, Physical Review B, 78, p. 165115, 2008

EAMFS_CuZr_2007 (Cu, Zr)

Mendelev, MI and Sordelet, DJ and Kramer, MJ, Using atomistic computer simulations to analyze x-ray diffraction data from metallic glasses, Journal of Applied Physics, 102, pp. 043501-043501, 2007

EAMFS_CuZr_2009 (Zr, Cu)

Mendelev, MI and Kramer, MJ and Ott, RT and Sordelet, DJ and Yagodin, D and Popel, P, Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys, Philosophical Magazine, 89, pp. 967-987, 2009

EAMFS_Cu_1987 (Cu)

Ackland, GJ and Tichy, G and Vitek, V and Finnis, MW, Simple N-body potentials for the noble metals and nickel, Philosophical Magazine A, 56, pp. 735-756, 1987

EAMFS_Cu_2008 (Cu)

Mendelev, MI and Kramer, MJ and Becker, CA and Asta, M, Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu, Philosophical Magazine, 88, pp. 1723-1750, 2008

EAMFS_FeP_2004 (P, Fe)

Ackland, GJ and Mendelev, MI and Srolovitz, DJ and Han, S and Barashev, AV, Development of an interatomic potential for phosphorus impurities in alpha-iron, Journal of Physics: Condensed Matter, 16, p. S2629, 2004

EAMFS_FeV_2007 (Fe, V)

Mendelev, Mikhail I and Han, Seungwu and Son, Won-joon and Ackland, Graeme J and Srolovitz, David J, Simulation of the interaction between Fe impurities and point defects in V, Physical Review B, 76, p. 214105, 2007

EAMFS_Fe_1997 (Fe)

Ackland, GJ and Bacon, DJ and Calder, AF and Harry, T, Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential, Philosophical Magazine A, 75, pp. 713-732, 1997

EAMFS_Fe_2003 (Fe)

Mendelev, MI and Han, S and Srolovitz, DJ and Ackland, GJ and Sun, DY and Asta, M, Development of new interatomic potentials appropriate for crystalline and liquid iron, Philosophical magazine, 83, pp. 3977-3994, 2003

EAMFS_Fe_2003b (Fe)

Mendelev, MI and Han, S and Srolovitz, DJ and Ackland, GJ and Sun, DY and Asta, M, Development of new interatomic potentials appropriate for crystalline and liquid iron, Philosophical magazine, 83, pp. 3977-3994, 2003

EAMFS_Mg_2006 (Mg)

Sun, DY and Mendelev, MI and Becker, CA and Kudin, K and Haxhimali, Tomorr and Asta, M and Hoyt, JJ and Karma, A and Srolovitz, DJ, Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg, Physical Review B, 73, p. 024116, 2006

EAMFS_Na_2015 (Na)

Wilson, SR and Gunawardana, KGSH and Mendelev, MI, Solid-liquid interface free energies of pure bcc metals and B2 phases, The Journal of chemical physics, 142, p. 134705, 2015

EAMFS_NiZr_2012 (Ni, Zr)

Mendelev, MI and Kramer, MJ and Hao, SG and Ho, KM and Wang, CZ, Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy, Philosophical Magazine, 92, pp. 4454-4469, 2012

EAMFS_NiZr_2015 (Ni, Zr)

Wilson, SR and Mendelev, MI, Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation, Philosophical Magazine, 95, pp. 224-241, 2015

EAMFS_Ni_1987 (Ni)

Ackland, GJ and Tichy, G and Vitek, V and Finnis, MW, Simple N-body potentials for the noble metals and nickel, Philosophical Magazine A, 56, pp. 735-756, 1987

EAMFS_Ni_2012 (Ni)

Mendelev, MI and Kramer, MJ and Hao, SG and Ho, KM and Wang, CZ, Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy, Philosophical Magazine, 92, pp. 4454-4469, 2012

EAMFS_Ru_2008 (Ru)

Fortini, Andrea and Mendelev, Mikhail I and Buldyrev, Sergey and Srolovitz, David, Asperity contacts at the nanoscale: Comparison of Ru and Au, Journal of Applied Physics, 104, pp. 074320-074320, 2008

EAMFS_Ti_1992 (Ti)

Ackland, Graeme J, Theoretical study of titanium surfaces and defects with a new many-body potential, Philosophical Magazine A, 66, pp. 917-932, 1992

EAMFS_Ti_Mendelev_1_2016 (Ti)

Mendelev, M.I. and Underwood, T.L. and Ackland, G.J., Interatomic Potentials for the Simulation of Defects, Plasticity and Phase Transformations in Titanium, TBP

EAMFS_Ti_Mendelev_2_2016 (Ti)

Mendelev, M.I. and Underwood, T.L. and Ackland, G.J., Interatomic Potentials for the Simulation of Defects, Plasticity and Phase Transformations in Titanium, TBP

EAMFS_Ti_Mendelev_3_2016 (Ti)

Mendelev, M.I. and Underwood, T.L. and Ackland, G.J., Interatomic Potentials for the Simulation of Defects, Plasticity and Phase Transformations in Titanium, TBP

EAM_AgCu_2006 (Ag, Cu)

Williams, PL and Mishin, Y and Hamilton, JC, An embedded-atom potential for the Cu–Ag system, Modelling and Simulation in Materials Science and Engineering, 14, p. 817, 2006

EAM_AgCu_2009 (Ag, Cu)

Wu, Henry H and Trinkle, Dallas R, Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data, Computational Materials Science, 47, pp. 577-583, 2009

EAM_AgHPd_Hybrid_2013 (H, Pd, Ag)

Hale, Lucas Michael and Wong, Bryan Matthew and Zimmerman, Jonathan A and Zhou, XW, Atomistic potentials for palladium–silver hydrides, Modelling and Simulation in Materials Science and Engineering, 21, p. 045005, 2013

EAM_AgHPd_Morse_2013 (H, Pd, Ag)

Hale, Lucas Michael and Wong, Bryan Matthew and Zimmerman, Jonathan A and Zhou, XW, Atomistic potentials for palladium–silver hydrides, Modelling and Simulation in Materials Science and Engineering, 21, p. 045005, 2013

EAM_Ag_2004 (Ag)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Ag_2006 (Ag)

Williams, PL and Mishin, Y and Hamilton, JC, An embedded-atom potential for the Cu–Ag system, Modelling and Simulation in Materials Science and Engineering, 14, p. 817, 2006

EAM_Ag_Sheng_2011 (Ag)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_AlAg_Sheng_2011 (Al, Ag)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_AlCu_Sheng_2011 (Al, Cu)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_AlMg_1997 (Mg, Al)

Liu, Xiang-Yang and Ohotnicky, PP and Adams, JB and Rohrer, C Lane and Hyland Jr, RW, Anisotropic surface segregation in Al Mg alloys, Surface science, 373, pp. 357-370, 1997

EAM_AlMnPd_2012 (Mn, Al, Pd)

Schopf, Daniel and Brommer, Peter and Frigan, Benjamin and Trebin, Hans-Rainer, Embedded atom method potentials for Al-Pd-Mn phases, Physical Review B, 85, p. 054201, 2012

EAM_AlNbTi_1996 (Nb, Al, Ti)

Farkas, Diana and Jones, Chris, Interatomic potentials for ternary Nb-Ti-Al alloys, Modelling and Simulation in Materials Science and Engineering, 4, p. 23, 1996

EAM_AlNiH_1997 (H, Al, Ni)

Baskes, MI and Sha, Xianwei and Angelo, JE and Moody, NR, Trapping of hydrogen to lattice defects in nickel, Modelling and Simulation in Materials Science and Engineering, 5, p. 651, 1997

Angelo, James E and Moody, Neville R and Baskes, Michael I, Trapping of hydrogen to lattice defects in nickel, Modelling and Simulation in Materials Science and Engineering, 3, p. 289, 1995

EAM_AlNi_2002 (Ni, Al)

Mishin, Y and Mehl, MJ and Papaconstantopoulos, DA, Embedded-atom potential for B2-NiAl, Physical Review B, 65, p. 224114, 2002

EAM_AlNi_2004 (Ni, Al)

Mishin, Yuri, Atomistic modeling of the gamma and gamma’-phases of the Ni–Al system, Acta materialia, 52, pp. 1451-1467, 2004

EAM_AlNi_2009 (Ni, Al)

Purja Pun, GP and Mishin, Y, Development of an interatomic potential for the Ni-Al system, Philosophical Magazine, 89, pp. 3245-3267, 2009

EAM_AlPb_2000 (Pb, Al)

Landa, A and Wynblatt, P and Siegel, DJ and Adams, JB and Mryasov, ON and Liu, X-Y, Development of glue-type potentials for the Al–Pb system: phase diagram calculation, Acta materialia, 48, pp. 1753-1761, 2000

EAM_AlTi_2003 (Al, Ti)

Zope, Rajendra R and Mishin, Yu, Interatomic potentials for atomistic simulations of the Ti-Al system, Physical Review B, 68, p. 024102, 2003

EAM_AlZr_Sheng_2011 (Al, Zr)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Al_1999 (Al)

Mishin, Y and Farkas, D and Mehl, MJ and Papaconstantopoulos, DA, Interatomic potentials for monoatomic metals from experimental data and ab initio calculations, Physical Review B, 59, p. 3393, 1999

EAM_Al_2003 (Al)

Zope, Rajendra R and Mishin, Yu, Interatomic potentials for atomistic simulations of the Ti-Al system, Physical Review B, 68, p. 024102, 2003

EAM_Al_2009 (Al)

Winey, JM and Kubota, Alison and Gupta, YM, A thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum, Modelling and Simulation in Materials Science and Engineering, 17, p. 055004, 2009

EAM_Al_Lui_2004 (Al)

Liu, Xiang-Yang and Ercolessi, Furio and Adams, James B, Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy, Modelling and Simulation in Materials Science and Engineering, 12, p. 665, 2004

EAM_Al_Sheng_2011 (Al)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Al_Zhou_2004 (Al)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Au_2004 (Au)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Au_2005 (Au)

Grochola, Gregory and Russo, Salvy P and Snook, Ian K, On fitting a gold embedded atom method potential using the force matching method, The Journal of chemical physics, 123, p. 204719, 2005

EAM_Au_Olsson_2016 (Au)

Olsson, Pär AT, Transverse resonant properties of strained gold nanowires, Journal of Applied Physics, 108, p. 034318, 2010

EAM_Au_Sheng_2011 (Au)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Ca_Sheng_2011 (Ca)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Ce_Sheng_2011 (Ce)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Co_2004 (Co)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Co_2012 (Co)

Pun, GP Purja and Mishin, Y, Embedded-atom potential for hcp and fcc cobalt, Physical Review B, 86, p. 134116, 2012

EAM_CrFeNi_2013 (Cr, Fe, Ni)

Bonny, G and Castin, N and Terentyev, D, Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy, Modelling and Simulation in Materials Science and Engineering, 21, p. 085004, 2013

EAM_CuFeNi_2009 (Ni, Fe, Cu)

Bonny, Giovanni and Pasianot, Roberto C and Castin, Nicolas and Malerba, Lorenzo, Ternary Fe–Cu–Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing, Philosophical Magazine, 89, pp. 3531-3546, 2009

EAM_CuZr_Sheng_2011 (Zr, Cu)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Cu_2001b (Cu)

Mishin, Yu and Mehl, MJ and Papaconstantopoulos, DA and Voter, AF and Kress, JD, Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations, Physical Review B, 63, p. 224106, 2001

EAM_Cu_2004 (Cu)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Cu_Sheng_2011 (Cu)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_FeNi_2009 (Ni, Fe)

Bonny, Giovanni and Pasianot, RC and Malerba, Lorenzo, Fe–Ni many-body potential for metallurgical applications, Modelling and Simulation in Materials Science and Engineering, 17, p. 025010, 2009

EAM_Fe_2004 (Fe)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_HPd_2008 (H, Pd)

Zhou, XW and Zimmerman, JA and Wong, BM and Hoyt, JJ, An embedded-atom method interatomic potential for Pd–H alloys, Journal of Materials Research, 23, pp. 704-718, 2008

EAM_Ir_Sheng_2011 (Ir)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_MgCu_Sheng_2011 (Mg, Cu)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_MgTi_Sheng_2011 (Mg, Ti)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_MgY_Sheng_2011 (Y, Mg)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Mg_2004 (Mg)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_MoUXe_2013 (Mo, U, Xe)

Smirnova, DE and Kuksin, A Yu and Starikov, SV and Stegailov, VV and Insepov, Z and Rest, J and Yacout, AM, A ternary EAM interatomic potential for U–Mo alloys with xenon, Modelling and Simulation in Materials Science and Engineering, 21, pp. 35011-35034, 2013

EAM_Mo_2004 (Mo)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Nb_2010 (Nb)

Fellinger, Michael R and Park, Hyoungki and Wilkins, John W, Force-matched embedded-atom method potential for niobium, Physical Review B, 81, p. 144119, 2010

EAM_NiP_Sheng_2011 (Ni, P)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_NiZr_Sheng_2011 (Ni, Zr)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Ni_1999 (Ni)

Mishin, Y and Farkas, D and Mehl, MJ and Papaconstantopoulos, DA, Interatomic potentials for monoatomic metals from experimental data and ab initio calculations, Physical Review B, 59, p. 3393, 1999

EAM_Ni_2004 (Ni)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Ni_Sheng_2011 (Ni)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Pb_2004 (Pb)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Pb_Sheng_2011 (Pb)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_PdSi_Sheng_2011 (Si, Pd)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Pd_Sheng_2011 (Pd)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Pd_Zhou_2004 (Pd)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Pt_2004 (Pt)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Pt_Sheng_2011 (Pt)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Rh_Sheng_2011 (Rh)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Sr_Sheng_2011 (Sr)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Ta1_2013 (Ta)

Ravelo, R and Germann, TC and Guerrero, O and An, Q and Holian, BL, Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations, Physical Review B, 88, p. 134101, 2013

EAM_Ta2_2013 (Ta)

Ravelo, R and Germann, TC and Guerrero, O and An, Q and Holian, BL, Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations, Physical Review B, 88, p. 134101, 2013

EAM_Ta_2003 (Ta)

Li, Youhong and Siegel, Donald J and Adams, James B and Liu, Xiang-Yang, Embedded-atom-method tantalum potential developed by the force-matching method, Physical Review B, 67, p. 125101, 2003

EAM_Ta_2004 (Ta)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Ta_Sheng_2011 (Ta)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Ti_2004 (Ti)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_U_2013 (U)

Smirnova, DE and Starikov, SV and Stegailov, VV, Interatomic potential for uranium in a wide range of pressures and temperatures, Journal of Physics: Condensed Matter, 24, p. 015702, 2012

EAM_WHHe_Bonny_1_2014 (H, W, He)

Bonny, Giovanni and Grigorev, Petr and Terentyev, Dmitry, On the binding of nanometric hydrogen–helium clusters in tungsten, Journal of Physics: Condensed Matter, 26, p. 485001, 2014

EAM_WHHe_Bonny_2_2014 (H, W, He)

Bonny, Giovanni and Grigorev, Petr and Terentyev, Dmitry, On the binding of nanometric hydrogen–helium clusters in tungsten, Journal of Physics: Condensed Matter, 26, p. 485001, 2014

EAM_W_2004 (W)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Zhou_2004 (Ni, Mg, Co, Ag, Pt, W, Mo, Al, Pb, Zr, Au, Fe, Pd, Ti, Cu, Ta)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_ZrCuAg_Sheng_2011 (Ag, Cu, Zr)

Fujita, T and Guan, PF and Sheng, HW and Inoue, A and Sakurai, T and Chen, MW, Coupling between chemical and dynamic heterogeneities in a multicomponent bulk metallic glass, Physical Review B, 81, p. 140204, 2010

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_ZrCuAl_Sheng_2011 (Cu, Zr, Al)

Cheng, YQ and Ma, E and Sheng, HW, Atomic level structure in multicomponent bulk metallic glass, Physical review letters, 102, p. 245501, 2009

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_ZrPt_Sheng_2011 (Pt, Zr)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EAM_Zr_2004 (Zr)

Zhou, XW and Johnson, RA and Wadley, HNG, Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers, Physical Review B, 69, p. 144113, 2004

EAM_Zr_Sheng_2011 (Zr)

Sheng, HW and Kramer, MJ and Cadien, A and Fujita, T and Chen, MW, Highly optimized embedded-atom-method potentials for fourteen fcc metals, Physical Review B, 83, p. 134118, 2011

EMT_AgCu_2000 (Cu, Ag)

Rasmussen, Torben, Simulation of misfit dislocation loops at the A g/C u (111) interface, Physical Review B, 62, p. 12664, 2000

EMT_CuAgAuNiPdPt_1996 (Ni, Ag, Pt, Au, Pd, Cu)

Jacobsen, Karsten W and Stoltze, Per and Nørskov, JK, A semi-empirical effective medium theory for metals and alloys, Surface Science, 366, pp. 394-402, 1996

EMT_CuMg_2004 (Mg, Cu)

Bailey, Nicholas P and Schiøtz, Jakob and Jacobsen, Karsten W, Simulation of Cu-Mg metallic glass: Thermodynamics and structure, Physical Review B, 69, p. 144205, 2004

EMT_CuZr_2007 (Zr, Cu)

Pǎduraru, A and Kenoufi, Abder and Bailey, Nicholas P and Schiøtz, Jacob, An interatomic potential for studying CuZr bulk metallic glasses, Advanced Engineering Materials, 9, pp. 505-508, 2007

FeustonGarofalini_CaHOSi_2004 (H, Ca, Al, O, Si, Na)

Dolado, Jorge S and Griebel, Michael and Hamaekers, Jan, A molecular dynamic study of cementitious calcium silicate hydrate (C–S–H) gels, Journal of the American Ceramic Society, 90, pp. 3938-3942, 2007

Litton, David A and Garofalini, Stephen H, Modeling of hydrophilic wafer bonding by molecular dynamics simulations, Journal of Applied Physics, 89, pp. 6013-6023, 2001

Feuston, BP and Garofalini, SH, Onset of polymerization in silica sols, Chemical physics letters, 170, pp. 264-270, 1990

Su, Xiaotao and Garofalini, Stephen H, Role of nitrogen on the atomistic structure of the intergranular film in silicon nitride: A molecular dynamics study, Journal of materials research, 19, pp. 3679-3687, 2004

GuillotSator_OSiTiAlFe2MgCaNaK_2006 (Mg, Na, Ca, Al, O, Si, Fe, Ti, K)

Bertrand Guillot and Nicolas Sator, A computer simulation study of natural silicate melts. Part I: Low pressure properties, Geochimica et Cosmochimica Acta, 71, pp. 1249 - 1265, 2007 link

GuillotSator_OSiTiAlFe3MgCaNaK_2006 (Mg, Na, Ca, Al, O, Si, Fe, Ti, K)

Bertrand Guillot and Nicolas Sator, A computer simulation study of natural silicate melts. Part I: Low pressure properties, Geochimica et Cosmochimica Acta, 71, pp. 1249 - 1265, 2007 link

Guillot_KNCMFAT_2007 (Mg, Na, Ca, Al, O, Si, Fe, Ti, K)

Bertrand Guillot and Nicolas Sator, A computer simulation study of natural silicate melts. Part I: Low pressure properties, Geochimica et Cosmochimica Acta, 71, pp. 1249 - 1265, 2007 link

Iwasaki_AlCuNOSiTiW_2001 (Al, O, N, Si, W, Ti, Cu)

Iwasaki,T. and Miura,H., Molecular dynamics analysis of adhesion strength of interfaces between thin films, Journal of Materials Research, 16, pp. 1789-1794, 2001

JacksonCatlow_AlOSi_1988 (Si, Al, O)

Jackson, R. A. and Catlow, C. R. A., Computer Simulation Studies of Zeolite Structure, Molecular Simulation,, 1, pp. 207-224, 1988

Jackson_HfO_2015 (Hf, O)

Araujo, R.M. and Valerio, M.E.G. and Jackson, R.A., Computer modelling of hafnium doping in lithium niobate, ArXiv e-prints, http://adsabs.harvard.edu/abs/2015arXiv150501661A

Jackson_LiNbO_2015 (Nb, O, Li)

Araujo, R.M. and Valerio, M.E.G. and Jackson, R.A., Computer modelling of hafnium doping in lithium niobate, ArXiv e-prints, http://adsabs.harvard.edu/abs/2015arXiv150501661A

Jahn_AlCaMgOSi_2007 (Ca, Si, Mg, O, Al)

Sandro Jahn and Paul A. Madden, Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMAS system, Physics of the Earth and Planetary Interiors, 162, pp. 129 - 139, 2007 link

Kerisit_LiOTi3_2010 (Li, O, Ti)

Kerisit, Sebastien and Rosso, Kevin M. and Yang, Zhenguo and Liu, Jun, Computer Simulation of the Phase Stabilities of Lithiated TiO2 Polymorphs, The Journal of Physical Chemistry C, 114, pp. 19096-19107, 2010

Kerisit_LiOTi4_2010 (Li, O, Ti)

Kerisit, Sebastien and Rosso, Kevin M. and Yang, Zhenguo and Liu, Jun, Computer Simulation of the Phase Stabilities of Lithiated TiO2 Polymorphs, The Journal of Physical Chemistry C, 114, pp. 19096-19107, 2010

Leinenweber_MgSiO_1988 (Mg, Si, O)

Leinenweber, Kurt and Navrotsky, Alexandra, A transferable interatomic potential for crystalline phases in the system MgO—SiO2, Physics and Chemistry of Minerals, 15, pp. 588-596, 1988 link

Lusvardi_SiPNaCaOF_2008 (F, Na, Ca, O, P, Si)

Lusvardi, G and Malavasi, G and Cortada, M and Menabue, L and Menziani, M C and Pedone, A and Segre, U, Elucidation of the structural role of fluorine in potentially bioactive glasses by experimental and computational investigation., J Phys Chem B, 112, pp. 12730-9, 2008 link

MEAM_AgAuPdPtAl_2003 (Pt, Au, Pd, Ag, Al)

Lee, Byeong-Joo and Shim, Jae-Hyeok and Baskes, MI, Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method, Physical Review B, 68, p. 144112, 2003

MEAM_AgTaO_2013 (O, Ag, Ta)

Gao, H and Otero-de-la-Roza, A and Aouadi, SM and Johnson, ER and Martini, A, An empirical model for silver tantalate, Modelling and Simulation in Materials Science and Engineering, 21, p. 055002, 2013

MEAM_AlH_2011 (H, Al)

Ko, Won-Seok and Shim, Jae-Hyeok and Lee, Byeong-Joo, Atomistic modeling of the Al–H and Ni–H systems, Journal of Materials Research, 26, pp. 1552-1560, 2011

MEAM_AlSiMgCuFe_2012 (Mg, Si, Al, Cu, Fe)

Jelinek, Bohumir and Groh, Sebastien and Horstemeyer, Mark F and Houze, Jeffery and Kim, Seong-Gon and Wagner, Gregory J and Moitra, Amitava and Baskes, Michael I, Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys, Physical Review B, 85, p. 245102, 2012

MEAM_AlU_2015 (U, Al)

Pascuet, MI and Fern{‘a}ndez, JR, Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy

MEAM_CH_2014 (H, C)

Nouranian, Sasan and Tschopp, Mark A and Gwaltney, Steven R and Baskes, Michael I and Horstemeyer, Mark F, An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method, Physical Chemistry Chemical Physics, 16, pp. 6233-6249, 2014

MEAM_CuNi_2003 (Ni, Cu)

Lee, Byeong-Joo and Shim, Jae-Hyeok and Baskes, MI, Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method, Physical Review B, 68, p. 144112, 2003

MEAM_FeC_2006 (C, Fe)

Byeong-Joo Lee, A modified embedded-atom method interatomic potential for the Fe–C system, Acta Materialia, 54, pp. 701 - 711, 2006 link

MEAM_FeC_2014 (C, Fe)

Liyanage, Laalitha SI and Kim, Seong-Gon and Houze, Jeff and Kim, Sungho and Tschopp, Mark A and Baskes, Michael I and Horstemeyer, Mark F, Structural, elastic, and thermal properties of cementite (Fe 3 C) calculated using a modified embedded atom method, Physical Review B, 89, p. 094102, 2014

MEAM_FeCrV_2001 (Cr, Fe, V)

Lee, Byeong-Joo and Baskes, MI and Kim, Hanchul and Cho, Yang Koo, Second nearest-neighbor modified embedded atom method potentials for bcc transition metals, Physical Review B, 64, p. 184102, 2001

MEAM_FeH_2007 (H, Fe)

Lee, Byeong-Joo and Lee, Tae-Ho and Kim, Sung-Joon, A modified embedded-atom method interatomic potential for the Fe–N system: a comparative study with the Fe–C system, Acta materialia, 54, pp. 4597-4607, 2006

MEAM_FeMn_2009 (Mn, Fe)

Kim, Young-Min and Shin, Young-Han and Lee, Byeong-Joo, Modified embedded-atom method interatomic potentials for pure Mn and the Fe–Mn system, Acta Materialia, 57, pp. 474-482, 2009

MEAM_FeP_2012 (P, Fe)

Ko, Won-Seok and Kim, Nack J and Lee, Byeong-Joo, Atomistic modeling of an impurity element and a metal–impurity system: pure P and Fe–P system, Journal of Physics: Condensed Matter, 24, p. 225002, 2012

MEAM_FeTiC_2009 (C, Fe, Ti)

Hyun-Kyu Kim and Woo-Sang Jung and Byeong-Joo Lee, Modified embedded-atom method interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems, Acta Materialia, 57, pp. 3140 - 3147, 2009 link

MEAM_MgAl_2009 (Mg, Al)

Kim, Young-Min and Kim, Nack J and Lee, Byeong-Joo, Atomistic modeling of pure Mg and Mg–Al systems, Calphad, 33, pp. 650-657, 2009

MEAM_MgCa_2015 (Mg, Ca)

Kim, Ki-Hyun and Jeon, Jong Bae and Lee, Byeong-Joo, Modified embedded-atom method interatomic potentials for Mg–X (X= Y, Sn, Ca) binary systems, Calphad, 48, pp. 27-34, 2015

MEAM_MgLi_2012 (Mg, Li)

Kim, Young-Min and Jung, In-Ho and Lee, Byeong-Joo, Atomistic modeling of pure Li and Mg–Li system, Modelling and Simulation in Materials Science and Engineering, 20, p. 035005, 2012

MEAM_MgYSn_2015 (Y, Mg, Sn)

Kim, Ki-Hyun and Jeon, Jong Bae and Lee, Byeong-Joo, Modified embedded-atom method interatomic potentials for Mg–X (X= Y, Sn, Ca) binary systems, Calphad, 48, pp. 27-34, 2015

MEAM_MoW_2001 (Mo, W)

Lee, Byeong-Joo and Baskes, MI and Kim, Hanchul and Cho, Yang Koo, Second nearest-neighbor modified embedded atom method potentials for bcc transition metals, Physical Review B, 64, p. 184102, 2001

MEAM_NbTa_2001 (Nb, Ta)

Lee, Byeong-Joo and Baskes, MI and Kim, Hanchul and Cho, Yang Koo, Second nearest-neighbor modified embedded atom method potentials for bcc transition metals, Physical Review B, 64, p. 184102, 2001

MEAM_Pb_2003 (Pb)

Lee, Byeong-Joo and Shim, Jae-Hyeok and Baskes, MI, Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method, Physical Review B, 68, p. 144112, 2003

MEAM_SiOAu_2005 (Si, Au, O)

Kuo, Chin-Lung and Clancy, Paulette, Development of atomistic MEAM potentials for the silicon–oxygen–gold ternary system, Modelling and Simulation in Materials Science and Engineering, 13, p. 1309, 2005

MEAM_TiCN_2008 (C, N, Ti)

Young-Min Kim and Byeong-Joo Lee, Modified embedded-atom method interatomic potentials for the Ti–C and Ti–N binary systems, Acta Materialia, 56, pp. 3481 - 3489, 2008 link

MEAM_VPdY_2013 (Y, Pd, V)

Ko, Won-Seok and Lee, Byeong-Joo, Modified embedded-atom method interatomic potentials for pure Y and the V–Pd–Y ternary system, Modelling and Simulation in Materials Science and Engineering, 21, p. 085008, 2013

MEAM_ZrH_2014 (H, Zr)

Lee, Byeong-Moon and Lee, Byeong-Joo, A comparative study on hydrogen diffusion in amorphous and crystalline metals using a molecular dynamics simulation, Metallurgical and Materials Transactions A, 45, pp. 2906-2915, 2014

MarianGastreich_SiBNH_2000 (H, Si, B, N)

Marian, Christel M and Gastreich, Marcus, A systematic theoretical study of molecular Si/N, B/N, and Si/B/N (H) compounds and parameterisation of a force-field for molecules and solids, Journal of Molecular Structure: THEOCHEM, 506, pp. 107-129, 2000

MarianGastreich_SiBN_2003 (Si, B, N)

Gastreich, Marcus and Gale, Julian D and Marian, Christel M, Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities, Physical Review B, 68, p. 094110, 2003

Marrocchelli_GeO_2010 (Ge, O)

Marrocchelli, D. and Salanne, M. and Madden, P.A. and Simon, C. and Turq, P., The construction of a reliable potential for GeO2 from first principles, Molecular Physics, 107, pp. 443-452, 2009

Matsui_AlCaMgOSi_1994 (Ca, Si, Mg, O, Al)

Matsui, M., A transferable interatomic potential model for crystals and melts in the system CaO-MgO-Al2O3-SiO3, MinMag, 58, pp. 571-572, 1994

Matsui_MgOSi_1987 (Mg, Si, O)

Matsui, Masanori and Akaogi, Masaki and Matsumoto, Takeo, Computational model of the structural and elastic properties of the ilmenite and perovskite phases of MgSiO3, Physics and Chemistry of Minerals, 14, pp. 101-106, 1987

Matsui_OTi_1991 (O, Ti)

Masanori Matsui and Masaki Akaogi, Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO2, Molecular Simulation, 6, pp. 239-244, 1991

MitchellFincham_CaF_1993 (Ca, F)

Mitchell, P. J. and Fincham, D., Shell model simulations by adiabatic dynamics, Journal of Physics: Condensed Matter, 5, pp. 1031-1038, 1993

MitchellFincham_MgO_1993 (Mg, O)

Mitchell, P. J. and Fincham, D., Shell model simulations by adiabatic dynamics, Journal of Physics: Condensed Matter, 5, pp. 1031-1038, 1993

MitchellFincham_NaCl_1993 (Na, Cl)

Mitchell, P. J. and Fincham, D., Shell model simulations by adiabatic dynamics, Journal of Physics: Condensed Matter, 5, pp. 1031-1038, 1993

Oligschleger_Se_1996 (Se)

Oligschleger, C. and Jones, R. O. and Reimann, S. M. and Schober, H. R., Model interatomic potential for simulations in selenium, Phys. Rev. B, 53, pp. 6165-6173, 1996 link

Pedone_2006Fe2 (Ni, Na, Nd, Li, Ti, Be, Ba, Fe, Mg, Sr, K, Mn, O, P, Si, Sn, Sc, Zn, Co, Ag, Ca, Al, Ge, Gd, Cu, Cr, Zr, Er)

  1. Pedone and G. Malavasi and M. Menziani and A. Cormack and U. Segre, A new self-consistent empirical interatomic potential model for oxides, silicates and silica-based glasses, J. Phys. Chem. B, 110, pp. 11780-11795, 2006

Pedone_2006Fe3 (Ni, Na, Nd, Li, Ti, Be, Ba, Fe, Mg, Sr, K, Mn, O, P, Si, Sn, Sc, Zn, Co, Ag, Ca, Al, Ge, Gd, Cu, Cr, Zr, Er)

  1. Pedone and G. Malavasi and M. Menziani and A. Cormack and U. Segre, A new self-consistent empirical interatomic potential model for oxides, silicates and silica-based glasses, J. Phys. Chem. B, 110, pp. 11780-11795, 2006

Pedone_AlCaNaOSi_2012 (Na, Ca, Al, O, Si)

Pedone, Alfonso and Gambuzzi, Elisa and Menziani, Maria Cristina, Unambiguous Description of the Oxygen Environment in Multicomponent Aluminosilicate Glasses from 17O Solid State NMR Computational Spectroscopy, The Journal of Physical Chemistry C, 116, pp. 14599-14609, 2012

Pedone_LiNaKSiO_2007 (Na, K, Si, O, Li)

Pedone, Alfonso and Malavasi, Gianluca and Cormack, Alastair N and Segre, Ulderico and Menziani, M Cristina, Insight into elastic properties of binary alkali silicate glasses; prediction and interpretation through atomistic simulation techniques, Chemistry of materials, 19, pp. 3144-3154, 2007

Pinilla_HO_2012 (H, O)

ReaxFF_CHF (H, C, F)

Oliver Böhm, AQcomputare GmbH, CHF parameter set Version 4.6, 2015

ReaxFF_CHOCaSiAlS_2012 (C, S, H, Ca, Al, O, Si)

Liu, Lianchi and Jaramillo-Botero, Andres and Goddard III, William A and Sun, Huai, Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations, The Journal of Physical Chemistry A, 116, pp. 3918-3925, 2012

ReaxFF_CHOFeSCr_2015 (C, H, O, S, Fe, Cr)

Shin, Yun Kyung and Kwak, Hyunwook and Vasenkov, Alex V and Sengupta, Debasis and van Duin, Adri CT, Development of a ReaxFF reactive force field for Fe/Cr/O/S and application to oxidation of butane over a pyrite-covered Cr2O3 catalyst, ACS Catalysis, 5, pp. 7226-7236, 2015

ReaxFF_CHOFe_2010 (H, C, Fe, O)

Aryanpour, Masoud and van Duin, Adri C. T. and Kubicki, James D., Development of a Reactive Force Field for Iron−Oxyhydroxide Systems, The Journal of Physical Chemistry A, 114, pp. 6298-6307, 2010

ReaxFF_CHONSFPtClNi_2010 (Ni, C, Pt, F, H, Cl, O, N, S)

Mueller, Jonathan E. and van Duin, Adri C. T. and Goddard, William A., Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel, The Journal of Physical Chemistry C, 114, pp. 4939-4949, 2010

ReaxFF_CHONSSiCaCsKSrNaMgAlCu_2015 (C, Mg, H, Ca, Al, Na, S, O, N, Si, Sr, Cs, K, Cu)

Psofogiannakis, George M and McCleerey, John F and Jaramillo, Eugenio and van Duin, Adri CT, ReaxFF Reactive Molecular Dynamics Simulation of the Hydration of Cu-SSZ-13 Zeolite and the Formation of Cu Dimers, The Journal of Physical Chemistry C, 119, pp. 6678-6686, 2015

ReaxFF_CHONSSiLi_2013 (C, H, S, O, N, Si, Li)

QuantumWise A/S, Atomistix ToolKit 2014 Reference Manual, 2014

ReaxFF_CHONSSiPtZrNiCuCo_2005 (Ni, C, Co, Pt, H, S, O, N, Si, Cu, Zr)

Nielson, Kevin D and van Duin, Adri CT and Oxgaard, Jonas and Deng, Wei-Qiao and Goddard, William A, Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes, The Journal of Physical Chemistry A, 109, pp. 493-499, 2005

ReaxFF_CHONSSi_2009 (C, H, S, O, N, Si)

Zhang, Luzheng and Zybin, Sergey V and van Duin, Adri CT and Dasgupta, Siddharth and Goddard III, William A and Kober, Edward M, Carbon cluster formation during thermal decomposition of octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine and 1, 3, 5-triamino-2, 4, 6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations, The Journal of Physical Chemistry A, 113, pp. 10619-10640, 2009

ReaxFF_CHONSSi_2012 (C, H, S, O, N, Si)

Kulkarni, Anant D and Truhlar, Donald G and Goverapet Srinivasan, Sriram and van Duin, Adri CT and Norman, Paul and Schwartzentruber, Thomas E, Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential, The Journal of Physical Chemistry C, 117, pp. 258-269, 2012

ReaxFF_CHONSSi_2012_2 (C, H, S, O, N, Si)

Newsome, David A and Sengupta, Debasis and Foroutan, Hosein and Russo, Michael F and van Duin, Adri CT, Oxidation of Silicon Carbide by O2 and H2O: A ReaxFF Reactive Molecular Dynamics Study, Part I, The Journal of Physical Chemistry C, 116, pp. 16111-16121, 2012

ReaxFF_CHONS_2010 (H, C, S, O, N)

Mattsson, Thomas R. and Lane, J. Matthew D. and Cochrane, Kyle R. and Desjarlais, Michael P. and Thompson, Aidan P. and Pierce, Flint and Grest, Gary S., First-principles and classical molecular dynamics simulation of shocked polymers, Phys. Rev. B, 81, p. 054103, 2010 link

ReaxFF_CHONSiPtZrYBaTi_2013 (C, Ba, Pt, H, O, N, Si, Ti, Y, Zr)

Naserifar, Saber and Liu, Lianchi and Goddard III, William A and Tsotsis, Theodore T and Sahimi, Muhammad, Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field, The Journal of Physical Chemistry C, 117, pp. 3308-3319, 2013

ReaxFF_CHONTi_2012 (H, C, N, O, Ti)

Jaramillo-Botero, Andres and An, Qi and Cheng, Mu-Jeng and Goddard III, William A and Beegle, Luther W and Hodyss, Robert, Hypervelocity Impact Effect of Molecules from Enceladus’ Plume and Titan’s Upper Atmosphere on NASA’s Cassini Spectrometer from Reactive Dynamics Simulation, Physical review letters, 109, p. 213201, 2012

ReaxFF_CHON_2003 (H, C, O, N)

Strachan, Alejandro and van Duin, Adri CT and Chakraborty, Debashis and Dasgupta, Siddharth and Goddard III, William A, Shock waves in high-energy materials: The initial chemical events in nitramine RDX, Physical Review Letters, 91, p. 098301, 2003

ReaxFF_CHON_2009 (H, C, O, N)

Budzien, Joanne and Thompson, Aidan P and Zybin, Sergey V, Reactive molecular dynamics simulations of shock through a single crystal of pentaerythritol tetranitrate, The Journal of Physical Chemistry B, 113, pp. 13142-13151, 2009

ReaxFF_CHONi_2015 (H, C, O, Ni)

Tavazza, F and Senftle, TP and Zou, C and Becker, CA and van Duin, AC T, Molecular Dynamics Investigation of the Effects of Tip–Substrate Interactions during Nanoindentation, The Journal of Physical Chemistry C, 119, pp. 13580-13589, 2015

ReaxFF_CHOSi_2005 (H, C, Si, O)

Chenoweth, Kimberly and Cheung, Sam and Van Duin, Adri CT and Goddard, William A and Kober, Edward M, Simulations on the thermal decomposition of a poly (dimethylsiloxane) polymer using the ReaxFF reactive force field, Journal Of The American Chemical Society, 127, pp. 7192-7202, 2005

ReaxFF_CHOV_2008 (H, C, O, V)

Chenoweth, Kimberly and van Duin, Adri CT and Goddard, William A, ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation, The Journal of Physical Chemistry A, 112, pp. 1040-1053, 2008

ReaxFF_CHO_2008 (H, C, O)

Chenoweth, Kimberly and van Duin, Adri CT and Goddard, William A, ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation, The Journal of Physical Chemistry A, 112, pp. 1040-1053, 2008

ReaxFF_C_2015 (C)

Srinivasan, Sriram Goverapet and van Duin, Adri CT and Ganesh, P, Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene, The Journal of Physical Chemistry A, 119, pp. 571-580, 2015

ReaxFF_GaN (Ga, N)

Oliver Böhm, AQcomputare GmbH, GaN parameter set Version 4.6, 2015

ReaxFF_HOAu_2010 (H, Au, O)

Keith, John A. and Fantauzzi, Donato and Jacob, Timo and van Duin, Adri C. T., Reactive forcefield for simulating gold surfaces and nanoparticles, Phys. Rev. B, 81, p. 235404, 2010 link

ReaxFF_HONB_2010 (H, B, O, N)

Weismiller, Michael R. and Duin, Adri C. T. van and Lee, Jongguen and Yetter, Richard A., ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion, The Journal of Physical Chemistry A, 114, pp. 5485-5492, 2010

ReaxFF_HOSiAlLi_2012 (H, Si, Al, O, Li)

Narayanan, Badri and van Duin, Adri CT and Kappes, Branden B and Reimanis, Ivar E and Ciobanu, Cristian V, A reactive force field for lithium–aluminum silicates with applications to eucryptite phases, Modelling and Simulation in Materials Science and Engineering, 20, p. 015002, 2012

ReaxFF_HOZn_2010 (H, Zn, O)

David Raymand and Adri C.T. van Duin and Daniel Spångberg and William A. Goddard III and Kersti Hermansson, Water adsorption on stepped ZnO surfaces from MD simulation, Surface Science, 604, pp. 741 - 752, 2010 link

ReaxFF_HPd_2014 (H, Pd)

Senftle, Thomas P and Janik, Michael J and van Duin, Adri CT, A ReaxFF investigation of hydride formation in palladium nanoclusters via Monte Carlo and molecular dynamics simulations, The Journal of Physical Chemistry C, 118, pp. 4967-4981, 2014

ReaxFF_LiS_2015 (S, Li)

Islam, Md Mahbubul and Ostadhossein, Alireza and Borodin, Oleg and Yeates, A Todd and Tipton, William W and Hennig, Richard G and Kumar, Nitin and van Duin, Adri CT, ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials, Physical Chemistry Chemical Physics, 17, pp. 3383-3393, 2015

ReaxFF_SiCNH (H, Si, C, N)

Oliver Böhm, AQcomputare GmbH, SiCNH parameter set, 2015

ReaxP_AlHOSi_2016 (H, Si, Al, O)

B{ö}hm, Oliver and Pfadenhauer, Stephan and Leitsmann, Roman and Plänitz, Philipp and Schreiner, Eduard and Schreiber, Michael, ReaxFF+-a New Reactive Force Field Method for the Accurate Description of Ionic Systems and Its Application to the Hydrolysation of Aluminosilicates

Rohl_OZn_1996 (Zn, O)

Nyberg, Mats and Nygren, Martin A and Pettersson, Lars GM and Gay, David H and Rohl, Andrew L, Hydrogen dissociation on reconstructed ZnO surfaces, The Journal of Physical Chemistry, 100, pp. 9054-9063, 1996

Schelling_OYZr_2001 (Y, Zr, O)

Schelling, Patrick K. and Phillpot, Simon R. and Wolf, Dieter, Mechanism of the Cubic-to-Tetragonal Phase Transition in Zirconia and Yttria-Stabilized Zirconia by Molecular-Dynamics Simulation, Journal of the American Ceramic Society, 84, pp. 1609-1619, 2001 link

StillingerWeber_BN_2005 (B, N)

Moon, Won Ha and Hwang, Ho Jung, A modified Stillinger–Weber empirical potential for boron nitride, Applied surface science, 239, pp. 376-380, 2005

StillingerWeber_BN_2007 (B, N)

Moon, Won Ha and Son, Myung Sik and Hwang, Ho Jung, Theoretical study on structure of boron nitride fullerenes, Applied surface science, 253, pp. 7078-7081, 2007

StillingerWeber_CdTeZnSeHgS_2013 (Zn, Cd, S, Te, Hg, Se)

Zhou, XW and Ward, DK and Martin, JE and van Swol, FB and Cruz-Campa, JL and Zubia, D, Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te, Physical Review B, 88, p. 085309, 2013

StillingerWeber_InGaN_2011 (N, Ga, In)

Zhang, Zhenli and Chatterjee, Alok and Grein, Christoph and Ciani, Anthony J and Chung, Peter W, Atomic-scale modeling of In(x) Ga(1-x) N quantum dot self-assembly, Journal of Vacuum Science & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena, 29, p. 03C133, 2011 link

StillingerWeber_InGaN_2015 (N, Ga, In)

Zhou, Xiaowang and Jones, Reese E., Towards Molecular Dynamics Simulations of InGaN Nanostructures., 2015 link

StillingerWeber_MoS_2013 (Mo, S)

Jiang, Jin-Wu and Park, Harold S and Rabczuk, Timon, Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity, Journal of Applied Physics, 114, p. 064307, 2013

StillingerWeber_SiGe_1995 (Si, Ge)

Laradji, Mohamed and Landau, DP and Dünweg, B, Structural properties of Si 1-x Ge x alloys: A Monte Carlo simulation with the Stillinger-Weber potential, Physical Review B, 51, p. 4894, 1995

StillingerWeber_SiGe_2008 (Si, Ge)

Gabriel, Alice-Agnes, Atomistic simulation of solid-phase epitaxial regrowth of amorphous Germanium, 2008

StillingerWeber_Si_1985 (Si)

    1. Stillinger and T. A. Weber, Computer simulation of local order in condensed phases of silicon, Phys. Rev. B, 31, pp. 5262-5271, 1985

SuttonChen_Classical_1998 (Ni, Ag, Pt, Ir, Au, Pd, Rh, Cu)

Kimura, Yoshitaka and Qi, Yue and Cagin, Tahir and Goddard, WA, The quantum Sutton–Chen many-body potential for properties of fcc metals, Phys. Rev., to be submitted, 1998

SuttonChen_Fe_2000 (Fe)

Belonoshko, Anatoly B and Ahuja, R and Johansson, B{ö}rje, Quasi–Ab initio molecular dynamic study of Fe melting

SuttonChen_NiAl_2008 (Ni, Al)

Kazanc, Sefa and Tatar, Cengiz, Investigation of the effect of pressure on some physical parameters and thermoelastic phase transformation of NiAl alloy, International Journal of Solids and Structures, 45, pp. 3282-3289, 2008

SuttonChen_NiCuAgAuPtRh_1999 (Ni, Ag, Pt, Au, Rh, Cu)

Cagin, T and Dereli, G and Uludogan, M and Tomak, M, Thermal and mechanical properties of some fcc transition metals, Physical Review B, 59, p. 3468, 1999

SuttonChen_Original_1991 (Ni, Ag, Pt, Ir, Al, Pb, Au, Pd, Rh, Cu)

Rafii-Tabar, H and Sutton, AP, Long-range Finnis-Sinclair potentials for fcc metallic alloys, Philosophical Magazine Letters, 63, pp. 217-224, 1991

SuttonChen_Original_1998 (Ni, Ag, Pt, Ir, Au, Pd, Rh, Cu)

Kimura, Yoshitaka and Qi, Yue and Cagin, Tahir and Goddard, WA, The quantum Sutton–Chen many-body potential for properties of fcc metals, Phys. Rev., to be submitted, 1998

SuttonChen_Quantum_1998 (Ni, Ag, Pt, Ir, Au, Pd, Rh, Cu)

Kimura, Yoshitaka and Qi, Yue and Cagin, Tahir and Goddard, WA, The quantum Sutton–Chen many-body potential for properties of fcc metals, Phys. Rev., to be submitted, 1998

Tangney_AlO_2013 (Al, O)

Joanne Sarsam and Michael W. Finnis and Paul Tangney, Atomistic force field for alumina fit to density functional theory, The Journal of Chemical Physics, 139, p. 204704, 2013

Tangney_OSi_2002 (Si, O)

Tangney, Paul and Scandolo, Sandro, An ab initio parametrized interatomic force field for silica, The Journal of chemical physics, 117, pp. 8898-8904, 2002

Tangney_OTi_2010 (O, Ti)

Han, X. J. and Bergqvist, L. and Dederichs, P. H. and M”uller-Krumbhaar, H. and Christie, J. K. and Scandolo, S. and Tangney, P., Polarizable interatomic force field for TiO2 parametrized using density functional theory, Phys. Rev. B, 81, p. 134108, 2010 link

Tersoff_AlGaAs_2000 (As, Al, Ga)

Nordlund, K and Nord, J and Frantz, J and Keinonen, J, Strain-induced Kirkendall mixing at semiconductor interfaces, Computational materials science, 18, pp. 283-294, 2000

Tersoff_AlNO_2009 (Al, O, N)

Okeke, Onyekwelu U and Lowther, JE, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577-3581, 2009

Tersoff_AlNO_2009b (Al, O, N)

Okeke, Onyekwelu U and Lowther, JE, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577-3581, 2009

Tersoff_Au_2012 (Au)

Backman, M and Juslin, N and Nordlund, K, Bond order potential for gold, The European Physical Journal B, 85, pp. 1-5, 2012

Tersoff_BNC_2000 (C, B, N)

Matsunaga, Katsuyuki and Fisher, Craig and Matsubara, Hideaki, Tersoff potential parameters for simulating cubic boron carbonitrides, JAPANESE JOURNAL OF APPLIED PHYSICS PART 2 LETTERS, 39, pp. L48-L51, 2000

Tersoff_BNO_2009 (B, O, N)

Okeke, Onyekwelu U and Lowther, JE, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577-3581, 2009

Tersoff_BNO_2009b (B, O, N)

Okeke, Onyekwelu U and Lowther, JE, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577-3581, 2009

Tersoff_BN_2003 (B, N)

Moon, Won Ha and Son, Myung Sik and Hwang, Ho Jung, Molecular-dynamics simulation of structural properties of cubic boron nitride, Physica B: Condensed Matter, 336, pp. 329-334, 2003

Tersoff_BeCH_2009 (H, C, Be)

C Björkas and N Juslin and H Timko and K Vörtler and K Nordlund and K Henriksson and P Erhart, Interatomic potentials for the Be-C-H system, Journal of Physics: Condensed Matter, 21, p. 445002, 2009

Tersoff_BeH_2009 (H, Be)

C Björkas and N Juslin and H Timko and K Vörtler and K Nordlund and K Henriksson and P Erhart, Interatomic potentials for the Be-C-H system, Journal of Physics: Condensed Matter, 21, p. 445002, 2009

Tersoff_BeW_2010 (Be, W)

Bj{ö}rkas, C and Henriksson, KOE and Probst, M and Nordlund, K, A Be–W interatomic potential

Tersoff_CH_2005 (H, C)

Juslin, N and Erhart, P and Traskelin, P and Nord, J and Henriksson, Krister OE and Nordlund, K and Salonen, E and Albe, K, Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system, Journal of applied physics, 98, pp. 123520-123520, 2005

Tersoff_CH_2010 (H, C)

Juslin, N and Erhart, P and Traskelin, P and Nord, J and Henriksson, Krister OE and Nordlund, K and Salonen, E and Albe, K, Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system, Journal of applied physics, 98, pp. 123520-123520, 2005

Lindsay, L and Broido, DA, Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene, Physical Review B, 81, p. 205441, 2010

Tersoff_C_1989 (C)

  1. Tersoff, Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Phys. Rev. B, 39, pp. 5566-5568, 1989

Tersoff_C_1994 (C)

  1. Tersoff, Chemical order in amorphous silicon carbide, Physical Review B, 49, p. 16349, 1994

Tersoff_C_2005 (C)

  1. Erhart and K. Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Physical Review B, 71, p. 035211, 2005

Tersoff_C_2010 (C)

Lindsay, L and Broido, DA, Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene, Physical Review B, 81, p. 205441, 2010

Tersoff_C_2012 (C)

Bellido, Edson P. and Seminario, Jorge M., Molecular Dynamics Simulations of Ion-Bombarded Graphene, The Journal of Physical Chemistry C, 116, pp. 4044-4049, 2012

Tersoff_ErH_2011 (H, Er)

Peng, SM and Yang, Li and Long, XG and Shen, HH and Sun, Qing-Qiang and Zu, XT and Gao, Fei, Bond-Order Potential for Erbium-Hydride System, The Journal of Physical Chemistry C, 115, pp. 25097-25104, 2011

Tersoff_FeC_2009 (C, Fe)

Henriksson, Krister OE and Nordlund, K, Simulations of cementite: An analytical potential for the Fe-C system, Physical Review B, 79, p. 144107, 2009

Tersoff_FeCu_2012 (Fe, Cu)

Hou, Huai Yu and Wang, Rong Shan and Wang, Jing Tao and Liu, Xiang Bing and Chen, Guang and Huang, Ping, An analytic bond-order potential for the Fe–Cu system, Modelling and Simulation in Materials Science and Engineering, 20, p. 045016, 2012

Tersoff_FePt_2007 (Fe, Pt)

  1. Müller and P. Erhart K. and Albe, Thermodynamics of L1-0 ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential, Physical Review B, 76, p. 155412, 2007

Tersoff_Fe_2007 (Fe)

  1. Müller and P. Erhart and K. Albe, Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials, Journal of Physics: Condensed Matter, 19, p. 326220, 2007

Tersoff_GaAs_2002 (As, Ga)

Albe, Karsten and Nordlund, Kai and Nord, Janne and Kuronen, Antti, Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs, Physical Review B, 66, p. 035205, 2002

Tersoff_GaAs_2008 (As, Ga)

Hammerschmidt, Thomas and Kratzer, P and Scheffler, M, Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots, Physical Review B, 77, p. 235303, 2008

Tersoff_GaAs_2011 (As, Ga)

Fichthorn, Kristen A and Tiwary, Yogesh and Hammerschmidt, Thomas and Kratzer, Peter and Scheffler, Matthias, Analytic many-body potential for GaAs (001) homoepitaxy: Bulk and surface properties, Physical Review B, 83, p. 195328, 2011

Tersoff_GaNO_2009 (Ga, O, N)

Okeke, Onyekwelu U and Lowther, JE, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577-3581, 2009

Tersoff_GaNO_2009b (Ga, O, N)

Okeke, Onyekwelu U and Lowther, JE, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577-3581, 2009

Tersoff_GaN_2003 (Ga, N)

  1. Nord and K. Albe and P. Erhart and K. Nordlund, Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride, Journal of Physics: Condensed Matter, 15, p. 5649, 2003

Tersoff_InAs_2008 (As, In)

Hammerschmidt, Thomas and Kratzer, P and Scheffler, M, Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots, Physical Review B, 77, p. 235303, 2008

Tersoff_InGaAs_2000 (As, Ga, In)

Nordlund, K and Nord, J and Frantz, J and Keinonen, J, Strain-induced Kirkendall mixing at semiconductor interfaces, Computational materials science, 18, pp. 283-294, 2000

Tersoff_InNO_2009 (N, O, In)

Okeke, Onyekwelu U and Lowther, JE, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577-3581, 2009

Tersoff_InNO_2009b (N, O, In)

Okeke, Onyekwelu U and Lowther, JE, Molecular dynamics of binary metal nitrides and ternary oxynitrides, Physica B: Condensed Matter, 404, pp. 3577-3581, 2009

Tersoff_O_2006 (O)

Erhart, Paul and Juslin, Niklas and Goy, Oliver and Nordlund, Kai and Müller, Ralf and Albe, Karsten, Analytic bond-order potential for atomistic simulations of zinc oxide, Journal of Physics: Condensed Matter, 18, p. 6585, 2006

Tersoff_Powell_2007 (Al, N, P, As, Ga, In, Sb)

Powell, D and Migliorato, MA and Cullis, AG, Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors, Physical Review B, 75, p. 115202, 2007

Tersoff_PtC_2002 (C, Pt)

Albe, Karsten and Nordlund, Kai and Averback, Robert S, Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon, Physical Review B, 65, p. 195124, 2002

Tersoff_Pt_2002 (Pt)

Albe, Karsten and Nordlund, Kai and Averback, Robert S, Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon, Physical Review B, 65, p. 195124, 2002

Tersoff_SiBN_2001 (Si, B, N)

Matsunaga, Katsuyuki and Iwamoto, Yuji, Molecular dynamics study of atomic structure and diffusion behavior in amorphous silicon nitride containing boron, Journal of the American Ceramic Society, 84, pp. 2213-2219, 2001

Tersoff_SiC_1989 (C, Si)

  1. Tersoff, Erratum: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Physical Review B, 41, pp. 3248-3248, 1990
  1. Tersoff, Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Phys. Rev. B, 39, pp. 5566-5568, 1989

Tersoff_SiC_1994 (C, Si)

  1. Tersoff, Chemical order in amorphous silicon carbide, Physical Review B, 49, p. 16349, 1994

Tersoff_SiC_1998 (Si, C)

Devanathan, R and Diaz de la Rubia, T and Weber, WJ, Displacement threshold energies in beta-SiC, Journal of nuclear materials, 253, pp. 47-52, 1998

Tersoff_SiC_2005 (C, Si)

  1. Erhart and K. Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Physical Review B, 71, p. 035211, 2005

Tersoff_SiGeO_2013 (Si, Ge, O)

Chuang, Claire Y and Li, Qiming and Leonhardt, Darin and Han, Sang M and Sinno, Talid, Atomistic analysis of Ge on amorphous SiO2 using an empirical interatomic potential, Surface Science, 609, pp. 221-229, 2013

Tersoff_SiGeO_LT_2013 (Si, Ge, O)

Chuang, Claire Y and Li, Qiming and Leonhardt, Darin and Han, Sang M and Sinno, Talid, Atomistic analysis of Ge on amorphous SiO2 using an empirical interatomic potential, Surface Science, 609, pp. 221-229, 2013

Tersoff_SiGe_1989 (Si, Ge)

  1. Tersoff, Erratum: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Physical Review B, 41, pp. 3248-3248, 1990
  1. Tersoff, Modeling solid-state chemistry: Interatomic potentials for multicomponent systems, Phys. Rev. B, 39, pp. 5566-5568, 1989

Tersoff_SiNH_1999 (H, Si, N)

de Brito Mota, F and Justo, JF and Fazzio, A, Hydrogen role on the properties of amorphous silicon nitride, Journal of applied physics, 86, pp. 1843-1847, 1999

Tersoff_SiO_2007 (Si, O)

  1. Munetoh and T. Motooka and K. Moriguchi and A. Shintani, Interatomic potential for Si–O systems using Tersoff parameterization, Computational materials science, 39, pp. 334-339, 2007

Tersoff_Si_1988 (Si)

  1. Tersoff, New empirical approach for the structure and energy of covalent systems, Physical Review B, 37, p. 6991, 1988
  1. Tersoff, Empirical interatomic potential for silicon with improved elastic properties, Physical Review B, 38, pp. 9902-9905, 1988

Tersoff_Si_1988b (Si)

  1. Tersoff, Empirical interatomic potential for silicon with improved elastic properties, Physical Review B, 38, pp. 9902-9905, 1988

Tersoff_Si_2005 (Si)

  1. Erhart and K. Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Physical Review B, 71, p. 035211, 2005

Tersoff_WCH_2005 (H, C, W)

Juslin, N and Erhart, P and Traskelin, P and Nord, J and Henriksson, Krister OE and Nordlund, K and Salonen, E and Albe, K, Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system, Journal of applied physics, 98, pp. 123520-123520, 2005

  1. Erhart and K. Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Physical Review B, 71, p. 035211, 2005

Tersoff_WCH_2005b (H, C, W)

Juslin, N and Erhart, P and Traskelin, P and Nord, J and Henriksson, Krister OE and Nordlund, K and Salonen, E and Albe, K, Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system, Journal of applied physics, 98, pp. 123520-123520, 2005

  1. Erhart and K. Albe, Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide, Physical Review B, 71, p. 035211, 2005

Tersoff_WH_2011 (H, W)

Li, Xiao-Chun and Shu, Xiaolin and Liu, Yi-Nan and Gao, Fei and Lu, Guang-Hong, Modified analytical interatomic potential for a W–H system with defects, Journal of Nuclear Materials, 408, pp. 12-17, 2011

Tersoff_ZnO_2006 (Zn, O)

Erhart, Paul and Juslin, Niklas and Goy, Oliver and Nordlund, Kai and Müller, Ralf and Albe, Karsten, Analytic bond-order potential for atomistic simulations of zinc oxide, Journal of Physics: Condensed Matter, 18, p. 6585, 2006

Tersoff_Zn_2006 (Zn)

Erhart, Paul and Juslin, Niklas and Goy, Oliver and Nordlund, Kai and Müller, Ralf and Albe, Karsten, Analytic bond-order potential for atomistic simulations of zinc oxide, Journal of Physics: Condensed Matter, 18, p. 6585, 2006

Trinastic_HfOSiTaTi_2013 (Si, Ta, Hf, O, Ti)

Trinastic, JP and Hamdan, R and Wu, Y and Zhang, L and Cheng, Hai-Ping, Unified interatomic potential and energy barrier distributions for amorphous oxides, The Journal of chemical physics, 139, p. 154506, 2013

VFF_Keating_CGeSi_1966 (C, Si, Ge)

Keating, P. N., Effect of Invariance Requirements on the Elastic Strain Energy of Crystals with Application to the Diamond Structure, Phys. Rev., 145, pp. 637-645, 1966 link

VFF_Martin_CGeSi_1970 (C, Si, Ge)

Martin, Richard M., Elastic Properties of ZnS Structure Semiconductors, Phys. Rev. B, 1, pp. 4005-4011, 1970 link

VanBeest_SiOAlP_1990 (P, Si, Al, O)

Van Beest, BWH and Kramer, GJ and Van Santen, RA, Force fields for silicas and aluminophosphates based on ab initio calculations, Physical Review Letters, 64, p. 1955, 1990

Wang_HfOZr_2012 (Hf, O, Zr)

Wang, Yin and Zahid, Ferdows and Wang, Jian and Guo, Hong, Structure and dielectric properties of amorphous high-kappa oxides: HfO2, ZrO2, and their alloys, Phys. Rev. B, 85, p. 224110, 2012 link

Yasukawa_HOSi_1996 (H, Si, O)

Yasukawa, Akio, Using An Extended Tersoff Interatomic Potential to Analyze The Static-Fatigue Strength of SiO2 under Atmospheric Influence, JSME international journal. Ser. A, Mechanics and material engineering, 39, pp. 313-320, 1996

Yasukawa_OSi_2003 (Si, O)

Yasukawa, Akio, An Interatomic Potential for Strength Analysis under Atomospheric Influence, Ibaraki district conference, 2003, pp. 71-72, 2003

ASAP potential parameter sets

The ASAP package, which provides the Brenner and the effective-medium-theory (EMT) calculators, has been developed by the Department of Physics at Technical University of Danmark (DTU). For details about ASAP, see also https://wiki.fysik.dtu.dk/asap.

BrennerCalculator (H, C, Si, Ge)

    1. Brenner and O. A. Shenderova and J. A. Harrison and S. J. Stuart and B. Ni and S. B. Sinnott, A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons, J, Phys.: Condens. Matter, pp. 783-802, 2002

EMTCalculator (Ni, Cu, Pd, Ag, Pt, Au, Al)

Jacobsen, K.W. and Stoltze, P. and Nørskov, J.K., A semi-empirical effective medium theory for metals and alloys, Surface Science, 366, pp. 394-402, 1996 link

[SHC+17]J. Schneider, J. Hamaekers, S.T. Chill, S. Smidstrup, J. Bulin, R. Thesen, A. Blom, and K. Stokbro. Atk-classical: A new generation molecular dynamics software package. arXiv, pages 1701.02495, 2017. URL: https://arxiv.org/abs/1701.02495.