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apply UNITS: tag to a whole bunch of potential files

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Axel Kohlmeyer 2020-06-14 06:41:59 -04:00
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2
potentials/Ag_u3.eam
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DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Ag functions (universal 3)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Ag functions (universal 3)
47 107.87 4.0900 FCC
500 5.0100200400801306e-04 500 1.1212121212121229e-02 5.5500000000000114e+00
0. -5.3437496524125194e-01 -7.9903970176950523e-01 -1.0066582430185846e+00 -1.1839019175820411e+00

2
potentials/AlCu.eam.alloy
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@ -1,4 +1,4 @@
DATE: 2008-10-01 DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Cai and Ye, Phys Rev B, 54, 8398-8410 (1996)
DATE: 2008-10-01 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Cai and Ye, Phys Rev B, 54, 8398-8410 (1996)
##Al-Cu EAM potentials from J. Cai and Y.Y. Ye##
################################################
2 Al Cu

2
potentials/AlFe_mm.eam.fs
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev, Srolovitz, Ackland and Han, J Mater Res 20, 208-218 (2005)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev, Srolovitz, Ackland and Han, J Mater Res 20, 208-218 (2005)
Sunday, Jun 10, 2007 The potential was taken from Al3Fe_D03 (in C:\SIMULATION.MD\Al-Fe\T=0)
################################################
2 Al Fe

2
potentials/AlO.eam.alloy
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@ -1,4 +1,4 @@
DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
DATE: 2015-02-19 UNITS: metal CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
Streitz and Mintmire FS EAM potential for Al-O, with additions by Zhou (2004)
Formatted for LAMMPS
2 Al O

2
potentials/AlSiMgCuFe.meam
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@ -1,4 +1,4 @@
# DATE: 2012-06-29 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Jelinek, Groh, Horstemeyer, Houze, Kim, Wagner, Moitra and Baskes, Phys Rev B, 85, 245102 (2012)
# DATE: 2012-06-29 UNITS: metal CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Jelinek, Groh, Horstemeyer, Houze, Kim, Wagner, Moitra and Baskes, Phys Rev B, 85, 245102 (2012)
# MEAM Al, Si, Mg, Cu, Fe alloy potential
# use with AlS SiS MgS CuS FeS from library.meam
# https://doi.org/10.1103/PhysRevB.85.245102

2
potentials/Al_jnp.eam
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Jacobsen, Norskov and Puska, Phys Rev B, 35, 7423 (1987) COMMENT: FUNCTIONS FOR ALUMINUM 8/26/86 FROM JACOBSEN, NORSKOV, AND PUSKA
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Unknown CITATION: Jacobsen, Norskov and Puska, Phys Rev B, 35, 7423 (1987) COMMENT: FUNCTIONS FOR ALUMINUM 8/26/86 FROM JACOBSEN, NORSKOV, AND PUSKA
13 26.982 3.9860 fcc
500 9.9999999999999829e-05 500 1.5000000000000013e-02 6.0000000000000000e+00
-1.8100000000000165e+00 -1.9022962514311104e+00 -2.0085105389246820e+00 -2.1188224052313984e+00 -2.2315009761931890e+00

2
potentials/Al_mm.eam.fs
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown
Sunday, Jun 10, 2007 The potential was taken from v2_5_fcc (in C:\SIMULATION.MD\Al\Results\BGB_v2_5)
################################################
1 Al

2
potentials/Al_zhou.eam.alloy
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@ -1,4 +1,4 @@
DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001)
DATE: 2007-10-12 UNITS: metal CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001)
#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#
# Zhou Al Acta mater(2001)49:4005
1 Al

2
potentials/Au_u3.eam
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Au functions (universal 3)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Au functions (universal 3)
79 196.97 4.0800 FCC
500 5.0100200400801306e-04 500 1.1212121212121229e-02 5.5500000000000114e+00
0. -4.8957152905617285e-01 -7.9715640025473178e-01 -1.0578883960846852e+00 -1.2926127947875230e+00

2
potentials/BNC.tersoff
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@ -1,4 +1,4 @@
# DATE: 2013-03-21 CONTRIBUTOR: Cem Sevik CITATION: Kinaci, Haskins, Sevik and Cagin, Phys Rev B, 86, 115410 (2012)
# DATE: 2013-03-21 UNITS: metal CONTRIBUTOR: Cem Sevik CITATION: Kinaci, Haskins, Sevik and Cagin, Phys Rev B, 86, 115410 (2012)
# Tersoff parameters for B, C, and BN-C hybrid based graphene like nano structures
# multiple entries can be added to this file, LAMMPS reads the ones it needs

2
potentials/CH.airebo
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@ -1,4 +1,4 @@
# DATE: 2011-10-25 CONTRIBUTOR: Ase Henry, ase@gatech.edu CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000)
# DATE: 2011-10-25 UNITS: metal CONTRIBUTOR: Ase Henry, ase@gatech.edu CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000)
# AIREBO Brenner/Stuart potential
# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison,
# "A reactive potential for hydrocarbons with intermolecular interactions",

2
potentials/CH.airebo-m
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@ -1,4 +1,4 @@
# DATE: 2016-03-15 CONTRIBUTOR: T.C. O'Connor CITATION: O'Connor, Andzelm, Robbins, J. Chem. Phys. 142, 024903 (2015)
# DATE: 2016-03-15 UNITS: metal CONTRIBUTOR: T.C. O'Connor CITATION: O'Connor, Andzelm, Robbins, J. Chem. Phys. 142, 024903 (2015)
# AIREBO-M of T.C. O'Connor, J.W. Andzelm, M.O. Robbins (2015)
# Citation: J. Chem. Phys. 142, 024903 (2015); https://doi.org/10.1063/1.4905549
# Based on AIREBO of S.J. Stuart, A.B. Tutein, J.A. Harrison (2000)

2
potentials/CH.rebo
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@ -1,4 +1,4 @@
# DATE: 2018-7-3 CONTRIBUTOR: Cyril Falvo, cyril.falvo@u-psud.fr
# DATE: 2018-7-3 UNITS: metal CONTRIBUTOR: Cyril Falvo, cyril.falvo@u-psud.fr
# REBO2 Brenner potential modified from CH.airebo
# Cite as D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott,
# "A second- generation reactive empirical bond order (rebo) potential energy expression for hydrocarbons.",

2
potentials/CdTe.sw
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@ -1,4 +1,4 @@
# DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Wang, Stroud and Markworth, Phys Rev B, 40, 3129 (1989).
# DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Unknown CITATION: Wang, Stroud and Markworth, Phys Rev B, 40, 3129 (1989).
# CdTe Stillinger-Weber potential: Z. Q. Wang, D. Stroud,
# and A. J. Markworth, Phys. Rev. B, 40, 3129(1989).

2
potentials/CdTeZnSeHgS0.sw
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@ -1,4 +1,4 @@
### DATE: 2013-08-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Ward, Martin, van Swol, Cruz-Campa, and D. Zubia, Phys. Rev. B, 88, 085309 (2013).
### DATE: 2013-08-09 UNITS: metal CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Ward, Martin, van Swol, Cruz-Campa, and D. Zubia, Phys. Rev. B, 88, 085309 (2013).
#
# Note that the way the parameters can be entered is not unique.
# As one way, we assume that eps_ijk is equal to eps_ik and

2
potentials/CoAl.eam.alloy
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Vailhe and Farkas, J Mater Res, 12, 2559 (1997)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Unknown CITATION: Vailhe and Farkas, J Mater Res, 12, 2559 (1997)
Co-Al potential
Also retains pure Co-Co and Al-Al EAM potentials : R. Passianot and E.J. Savino, Phys. Rev. B 45, 12704 (1992), A. Voter and S. Chen, Mater. Res. Soc. Symp. Proc., 82, 175 (1987).
2 Co Al

2
potentials/Cu.meam
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@ -1,3 +1,3 @@
# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
# DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
rc = 4.0
delr = 0.1

2
potentials/CuNi.eam.alloy
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@ -1,4 +1,4 @@
DATE: 2014-07-11 CONTRIBUTOR: Berk Onat, onat@seas.harvard.edu CITATION: Onat and Durukanoglu, J Phys Cond Matt, 26, 035404 (2014)
DATE: 2014-07-11 UNITS: metal CONTRIBUTOR: Berk Onat, onat@seas.harvard.edu CITATION: Onat and Durukanoglu, J Phys Cond Matt, 26, 035404 (2014)
Cu-Ni EAM potential (DYNAMO setfl format)
Berk Onat, Sondan Durukanoglu, J. Phys.:Condens. Matter, 26 (2014) 035404 onat@seas.harvard.edu, sondan@sabanciuniv.edu
2 Ni Cu

2
potentials/CuTa.eam.alloy
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@ -1,4 +1,4 @@
DATE: 2015-12-09 CONTRIBUTOR: Xiaowang Zhou CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B, 69, 144113 (2004)
DATE: 2015-12-09 UNITS: metal CONTRIBUTOR: Xiaowang Zhou CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B, 69, 144113 (2004)
Cu-Ta potential
2 Cu Ta

2
potentials/CuZr_mm.eam.fs
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown
Sunday, Jun 10, 2007 The potential was taken from v1_3_Cu (in C:\SIMULATION.MD\Cu-Zr\v1_3)
################################################
2 Cu Zr

2
potentials/Cu_mishin1.eam.alloy
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@ -1,4 +1,4 @@
DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Mishin, Phys Rev B, 63, 224106 (2001)
DATE: 2007-10-12 UNITS: metal CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Mishin, Phys Rev B, 63, 224106 (2001)
#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#
# Mishin Cu EAM1 PRB(2001)63:224106
1 Cu

2
potentials/Cu_smf7.eam
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles foiles@sandia.gov CITATION: Foiles, Phys Rev B 32, 7685 (1985) COMMENT: Cu functions for NiCu alloy (exponential Z) - S.M. Foiles, Phys. Rev. B 32, 7685 (1985)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles foiles@sandia.gov CITATION: Foiles, Phys Rev B 32, 7685 (1985) COMMENT: Cu functions for NiCu alloy (exponential Z) - S.M. Foiles, Phys. Rev. B 32, 7685 (1985)
29 63.55 3.6150 FCC
500 4.0080160320641114e-04 500 9.9198396793586663e-03 4.9499999999999886e+00
0. -3.3986781077790695e-01 -5.5912870996080599e-01 -7.4102143617499650e-01 -9.0113352152164339e-01

2
potentials/Cu_u3.eam
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
29 63.550 3.6150 FCC
500 5.0100200400801306e-04 500 1.0000000000000009e-02 4.9499999999999886e+00
0. -3.1561636903424350e-01 -5.2324876182494506e-01 -6.9740831416804383e-01 -8.5202525457518519e-01

2
potentials/Cu_u6.eam
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: Unknown CITATION: Adams et al, J Mater Res, 4, 102 (1989) COMMENT: Cu functions (universal 4) - JB Adams et al J. Mater. Res., 4(1), 102 (1989)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Unknown CITATION: Adams et al, J Mater Res, 4, 102 (1989) COMMENT: Cu functions (universal 4) - JB Adams et al J. Mater. Res., 4(1), 102 (1989)
29 63.550 3.6150 FCC
500 5.0100200400801306e-04 500 1.0000000000000009e-02 4.9499999999999886e+00
0. -3.1589719908208558e-01 -5.2405175291223927e-01 -6.9885553834123115e-01 -8.5420409172727574e-01

2
potentials/Cu_zhou.eam.alloy
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@ -1,4 +1,4 @@
DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001)
DATE: 2007-10-12 UNITS: metal CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001)
#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#
# Zhou Cu Acta mater(2001)49:4005
1 Cu

2
potentials/FeCr.cdeam
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@ -1,4 +1,4 @@
DATE: 2009-11-05 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Stukowski, Sadigh, Erhart and Caro, Model Simul Mater Sci Eng, 7, 075005 (2009)
DATE: 2009-11-05 UNITS: metal CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Stukowski, Sadigh, Erhart and Caro, Model Simul Mater Sci Eng, 7, 075005 (2009)
Concentration-dependent EAM potential for Fe-Cr.
One-site formulation.
2 Fe Cr

2
potentials/FeP_mm.eam.fs
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@ -1,4 +1,4 @@
DATE: 2007-06-15 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Ackland, Mendelev, Srolovitz, Han and Barashev, J Phys Condens Matter 16, S2629-S2642 (2004)
DATE: 2007-06-15 UNITS: metal CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Ackland, Mendelev, Srolovitz, Han and Barashev, J Phys Condens Matter 16, S2629-S2642 (2004)
Tuesday, Jun 12, 2007 The potential was taken from v4_19_DO3 (in C:\SIMULATION.MD\Fe-P\Seungwu\V4\Results\v4_19)
################################################
2 Fe P

2
potentials/Fe_mm.eam.fs
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev, Han, Srolovitz, Ackland, Sun and Asta, Phil Mag A, 83, 3977-3994 (2003)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev, Han, Srolovitz, Ackland, Sun and Asta, Phil Mag A, 83, 3977-3994 (2003)
Sunday, Jun 10, 2007 The potential was taken from v9_4_bcc (in C:\SIMULATION.MD\Fe\Results\ab_initio+Interstitials)
################################################
1 Fe

2
potentials/GaN.sw
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@ -1,4 +1,4 @@
# DATE: 2008-01-29 CONTRIBUTOR: Unknown CITATION: Bere and Serra, Phil Mag 86, 2159 (2006)
# DATE: 2008-01-29 UNITS: metal CONTRIBUTOR: Unknown CITATION: Bere and Serra, Phil Mag 86, 2159 (2006)
# GaN potential: A. Bere, and A. Serra, Phil. Mag. 86, 2159(2006)
# note that the parameters for this literature potential are pairwise
# so that there are some flexibility in the way the

2
potentials/GaN.tersoff
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@ -1,4 +1,4 @@
# DATE: 2007-10-22 CONTRIBUTOR: Xiaowang Zhou, xzhou @ sandia.gov CITATION: Nord, Albe, Erhart and Nordlund, J. Phys Condens Matter, 15, 5649 (2003)
# DATE: 2007-10-22 UNITS: metal CONTRIBUTOR: Xiaowang Zhou, xzhou @ sandia.gov CITATION: Nord, Albe, Erhart and Nordlund, J. Phys Condens Matter, 15, 5649 (2003)
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:

2
potentials/Ge.tersoff
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@ -1,4 +1,4 @@
# DATE: 2016-12-21 CONTRIBUTOR: Sayyed Jalil Mahdizadh, saja.mahdizadeh@gmail.com CITATION: Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017)
# DATE: 2016-12-21 UNITS: metal CONTRIBUTOR: Sayyed Jalil Mahdizadh, saja.mahdizadeh@gmail.com CITATION: Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017)
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs

2
potentials/Mg_mm.eam.fs
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Sun, Mendelev, Becker, Kudin, Haxhimali, Asta, Hoyt, Karma and Srolovitz, Phys Rev B 73, 024116 (2006)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Sun, Mendelev, Becker, Kudin, Haxhimali, Asta, Hoyt, Karma and Srolovitz, Phys Rev B 73, 024116 (2006)
Sunday, Jun 10, 2007 The potential was taken from v1_11_hcp (in C:\SIMULATION.MD\Mg\Results\V1_11)
################################################
1 Mg

2
potentials/Ni.meam
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@ -1,3 +1,3 @@
# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
# DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
rc = 4.0
delr = 0.1

2
potentials/NiAlH_jea.eam.alloy
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@ -1,4 +1,4 @@
DATE: 2007-11-30 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Moody and Baskes, Modell Sim Mater Sci Eng, 3, 289-307 (1995)
DATE: 2007-11-30 UNITS: metal CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Moody and Baskes, Modell Sim Mater Sci Eng, 3, 289-307 (1995)
see James E Angelo, Neville R Moody, Michael I Baskes "Trapping of hydrogen to lattice defects in nickel", Modelling and Simulation in Materials Science & Engineering, vol. 3, pp. 289-307 (1995)
################################################
3 Ni Al H

2
potentials/NiAlH_jea.eam.fs
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@ -1,4 +1,4 @@
DATE: 2007-11-30 CONTRIBUTOR: Unknown CITATION: Moody and Baskes, Modell Sim Mater Sci Eng, 3, 289-307 (1995)
DATE: 2007-11-30 UNITS: metal CONTRIBUTOR: Unknown CITATION: Moody and Baskes, Modell Sim Mater Sci Eng, 3, 289-307 (1995)
see James E Angelo, Neville R Moody, Michael I Baskes "Trapping of hydrogen to lattice defects in nickel", Modelling and Simulation in Materials Science & Engineering, vol. 3, pp. 289-307 (1995)
################################################
3 Ni Al H

2
potentials/Ni_smf7.eam
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles foiles@sandia.gov CITATION: Foiles, Phys Rev B 32, 7685 (1985) COMMENT: Ni functions for NiPd alloy (exponential Z) - S.M. Foiles, PRB, 32, 7685 (1985)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles foiles@sandia.gov CITATION: Foiles, Phys Rev B 32, 7685 (1985) COMMENT: Ni functions for NiPd alloy (exponential Z) - S.M. Foiles, PRB, 32, 7685 (1985)
28 58.710 3.5200 FCC
500 4.0080160320641114e-04 500 9.6192384769538952e-03 4.8000000000000114e+00
0. -3.7126554861002070e-01 -6.0479555138022789e-01 -7.9881657783159099e-01 -9.7033414815713570e-01

2
potentials/Ni_u3.eam
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Ni function (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Ni function (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
28 58.710 3.5200 FCC
500 5.0100200400801306e-04 500 9.6969696969697039e-03 4.8000000000000114e+00
0. -5.0517016048996766e-01 -7.9317853848267106e-01 -1.0217438587039425e+00 -1.2174805690269395e+00

2
potentials/Pd_u3.eam
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Pd functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Pd functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
46 106.40 3.8900 FCC
500 5.0100200400801306e-04 500 1.0707070707070721e-02 5.3000000000000114e+00
0. -3.1306711517055952e-01 -5.5466277050516410e-01 -7.7291856038441153e-01 -9.7731378837169558e-01

2
potentials/Pt_u3.eam
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@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Pt functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Pt functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
78 195.09 3.9200 FCC
500 5.0100200400801306e-04 500 1.0707070707070721e-02 5.3000000000000114e+00
0. -4.8256532387839535e-01 -8.2163069483085494e-01 -1.1184672638766031e+00 -1.3913023282712871e+00

2
potentials/Si.b.meam.sw.spline
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@ -1,4 +1,4 @@
# DATE: 2012-10-26 CONTRIBUTOR: Robert Rudd, robert.rudd@llnl.gov CITATION: Balamane et al, Phys Rev B 46, 2250 (1992) COMMENT: Spline-based MEAM+SW potential for Si (F.H. Stillinger and T.A. Weber, Phys. Rev. B 31, 5262 (1985) with Balamane parameters: Balamane et al., Phys Rev B 46, 2250 (1992)).
# DATE: 2012-10-26 UNITS: metal CONTRIBUTOR: Robert Rudd, robert.rudd@llnl.gov CITATION: Balamane et al, Phys Rev B 46, 2250 (1992) COMMENT: Spline-based MEAM+SW potential for Si (F.H. Stillinger and T.A. Weber, Phys. Rev. B 31, 5262 (1985) with Balamane parameters: Balamane et al., Phys Rev B 46, 2250 (1992)).
37
-5.511362311759948+02 0.000000000000000000e+00
1 0 1 0

2
potentials/Si.sw
View File

@ -1,4 +1,4 @@
# DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber, Phys Rev B, 31, 5262, (1985)
# DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber, Phys Rev B, 31, 5262, (1985)
# Stillinger-Weber parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:

2
potentials/Si.tersoff
View File

@ -1,4 +1,4 @@
# DATE: 2007-10-25 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 37, 6991 (1988)
# DATE: 2007-10-25 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 37, 6991 (1988)
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs

2
potentials/Si.tersoff.mod
View File

@ -1,4 +1,4 @@
# DATE: 2013-07-26 CONTRIBUTOR: Unknown CITATION: Kumagai, Izumi, Hara and Sakai, Comp Mat Sci, 39, 457 (2007)
# DATE: 2013-07-26 UNITS: metal CONTRIBUTOR: Unknown CITATION: Kumagai, Izumi, Hara and Sakai, Comp Mat Sci, 39, 457 (2007)
# Modified Tersoff potential (named MOD potential) parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs

2
potentials/Si.tersoff.modc
View File

@ -1,4 +1,4 @@
# DATE: 2016-11-09 CONTRIBUTOR: Ganga P Purja Pun (George Mason University, Fairfax) CITATION: Unknown
# DATE: 2016-11-09 UNITS: metal CONTRIBUTOR: Ganga P Purja Pun (George Mason University, Fairfax) CITATION: Unknown
#
# Format:
# element1 element2 element3

2
potentials/SiC.gw
View File

@ -1,4 +1,4 @@
# DATE: 2016-05-06 CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ???
# DATE: 2016-05-06 UNITS: metal CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ???
# Gao-Weber parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:

2
potentials/SiC.gw.zbl
View File

@ -1,4 +1,4 @@
# DATE: 2016-05-06 CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ???
# DATE: 2016-05-06 UNITS: metal CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ???
# Gao-Weber parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:

2
potentials/SiC.meam
View File

@ -1,4 +1,4 @@
# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
# DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
lattce(1,2) = 'dia'
Ec(1,2) = 6.4325
alpha(1,2) = 4.37

2
potentials/SiC.tersoff
View File

@ -1,4 +1,4 @@
# DATE: 2011-04-26 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566-5568 (1989)
# DATE: 2011-04-26 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566-5568 (1989)
# Si and C mixture, parameterized for Tersoff potential
# this file is from Rutuparna.Narulkar @ okstate.edu

2
potentials/SiC.tersoff.zbl
View File

@ -1,4 +1,4 @@
# DATE: 2009-04-15 CONTRIBUTOR: David Farrell, d-farrell2@northwestern.edu CITATION: Devanathan et al, J Nucl Mater, 253, 47 (1998)
# DATE: 2009-04-15 UNITS: metal CONTRIBUTOR: David Farrell, d-farrell2@northwestern.edu CITATION: Devanathan et al, J Nucl Mater, 253, 47 (1998)
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs

2
potentials/SiCGe.tersoff
View File

@ -1,4 +1,4 @@
# DATE: 2009-03-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566 (1989)
# DATE: 2009-03-18 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566 (1989)
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs

2
potentials/SiC_1989.tersoff
View File

@ -1,4 +1,4 @@
# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566 (1989)
# DATE: 2011-05-03 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566 (1989)
# Si and C mixture, parameterized for Tersoff potential
# this file is from Saurav Goel - sg258@hw.ac.uk

2
potentials/SiC_1990.tersoff
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@ -1,4 +1,4 @@
# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev Lett, 64, 1757 (1990)
# DATE: 2011-05-03 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev Lett, 64, 1757 (1990)
# Si and C mixture, parameterized for Tersoff potential
# this file is from Saurav Goel - sg258@hw.ac.uk

2
potentials/SiC_1994.tersoff
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@ -1,4 +1,4 @@
# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 49, 16349 (1994)
# DATE: 2011-05-03 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 49, 16349 (1994)
# Si and C mixture, parameterized for Tersoff potential
# this file is from Saurav Goel - sg258@hw.ac.uk

2
potentials/SiC_Erhart-Albe.tersoff
View File

@ -1,4 +1,4 @@
# DATE: 2009-05-05 CONTRIBUTOR: Felix Ulomek, ulomek@imm.rwth-aachen.de CITATION: Erhart and Albe, Phys Rev B, 71, 035211 (2005)
# DATE: 2009-05-05 UNITS: metal CONTRIBUTOR: Felix Ulomek, ulomek@imm.rwth-aachen.de CITATION: Erhart and Albe, Phys Rev B, 71, 035211 (2005)
# Si and C mixture, parameterized for Tersoff potential
# this file is from ulomek(at)imm.rwth-aachen.de
# values are from Erhart/Albe - Phys Rev B, 71, 035211 (2005)

2
potentials/SiO.tersoff
View File

@ -1,4 +1,4 @@
# DATE: 2010-08-16 CONTRIBUTOR: Teodoro Laino, teodoro.laino@gmail.com CITATION: S. Mumetoh et al, Comp Mat Sci, 39, 334-339 (2007)
# DATE: 2010-08-16 UNITS: metal CONTRIBUTOR: Teodoro Laino, teodoro.laino@gmail.com CITATION: S. Mumetoh et al, Comp Mat Sci, 39, 334-339 (2007)
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs

2
potentials/Si_1.meam.spline
View File

@ -1,4 +1,4 @@
DATE: 2012-02-01 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000)
DATE: 2012-02-01 UNITS: metal CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000)
10
-4.266966781858503300e+01 0.000000000000000000e+00
1 0 1 0

2
potentials/Si_2.meam.spline
View File

@ -1,4 +1,4 @@
# DATE: 2012-02-01 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Du, Lenosky, Hennig, Goedecker, Wilkins, Phys Stat Sol, 248, 2050 (2011) COMMENT: Spline-based MEAM potential for Si. Reference: Y. A. Du, T. J. Lenosky, R. G. Hennig, S. Goedecker, J. W. Wilkins, physica status solidi (b) 248, p. 2050 (2011)
# DATE: 2012-02-01 UNITS: metal CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Du, Lenosky, Hennig, Goedecker, Wilkins, Phys Stat Sol, 248, 2050 (2011) COMMENT: Spline-based MEAM potential for Si. Reference: Y. A. Du, T. J. Lenosky, R. G. Hennig, S. Goedecker, J. W. Wilkins, physica status solidi (b) 248, p. 2050 (2011)
8
-8.981284530036851566e-01 0.000000000000000000e+00
1 0 1 0

2
potentials/Ti.meam.spline
View File

@ -1,4 +1,4 @@
# DATE: 2012-02-01 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Hennig, Lenosky, Trinkle, Rudin, and Wilkins, Phys Rev B, 78, 054121 (2008) COMMENT: Spline-based MEAM potential for Ti. Reference: R. G. Hennig, T. J. Lenosky, D. R. Trinkle, S. P. Rudin, and J. W. Wilkins, Phys. Rev. B 78, 054121 (2008)
# DATE: 2012-02-01 UNITS: metal CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Hennig, Lenosky, Trinkle, Rudin, and Wilkins, Phys Rev B, 78, 054121 (2008) COMMENT: Spline-based MEAM potential for Ti. Reference: R. G. Hennig, T. J. Lenosky, D. R. Trinkle, S. P. Rudin, and J. W. Wilkins, Phys. Rev. B 78, 054121 (2008)
13
-20.0 0.0
1 0 1 0

2
potentials/Ti.meam.sw.spline
View File

@ -1,4 +1,4 @@
# DATE: 2012-02-01 CONTRIBUTOR: Robert Rudd, robert.rudd@llnl.gov CITATION: Hennig, Lenosky, Trinkle, Rudin, and Wilkins, Phys Rev B, 78, 054121 (2008) COMMENT: Spline-based MEAM+SW potential for Ti (R.G. Hennig et al., Phys. Rev. B 78, 054121 (2008)).
# DATE: 2012-02-01 UNITS: metal CONTRIBUTOR: Robert Rudd, robert.rudd@llnl.gov CITATION: Hennig, Lenosky, Trinkle, Rudin, and Wilkins, Phys Rev B, 78, 054121 (2008) COMMENT: Spline-based MEAM+SW potential for Ti (R.G. Hennig et al., Phys. Rev. B 78, 054121 (2008)).
13
-20.0 0.0
1 0 1 0

2
potentials/TiO.meam.spline
View File

@ -1,4 +1,4 @@
# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle
# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 UNITS: metal CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle
meam/spline 2 Ti O
spline3eq
13

2
potentials/VFe_mm.eam.fs
View File

@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Unknown
Sunday, Jun 10, 2007 The potential was taken from v1_20_V (in C:\SIMULATION.MD\V-Fe\v1_20)
################################################
2 V Fe

2
potentials/WL.meam
View File

@ -1,4 +1,4 @@
# DATE: 2017-01-25 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov, CITATION: Lee, Baskes, Kim, Cho. Phys. Rev. B, 64, 184102 (2001)
# DATE: 2017-01-25 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov, CITATION: Lee, Baskes, Kim, Cho. Phys. Rev. B, 64, 184102 (2001)
rc = 3.8
delr = 0.1
augt1 = 0

2
potentials/W_zhou.eam.alloy
View File

@ -1,4 +1,4 @@
DATE: 2007-10-12 CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001)
DATE: 2007-10-12 UNITS: metal CONTRIBUTOR: G. Ziegenhain, gerolf@ziegenhain.com CITATION: Zhou et al, Acta Mater, 49, 4005 (2001)
#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#
# Zhou W Acta mater(2001)49:4005
1 W

2
potentials/Zr_mm.eam.fs
View File

@ -1,4 +1,4 @@
DATE: 2007-06-11 CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev and Ackland, Phil Mag Lett 87, 349-359 (2007)
DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov CITATION: Mendelev and Ackland, Phil Mag Lett 87, 349-359 (2007)
Sunday, Jun 10, 2007 The potential was taken from v3_10_hcp (in C:\SIMULATION.MD\Zr\Results\v3_10)
################################################
1 Zr

2
potentials/ffield.reax.AB
View File

@ -1,4 +1,4 @@
DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Weismiller, van Duin, Lee, Yetter, J Phys Chem A, 114, 5485-5492 (2010) COMMENT: Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492
DATE: 2011-02-18 UNITS: real CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Weismiller, van Duin, Lee, Yetter, J Phys Chem A, 114, 5485-5492 (2010) COMMENT: Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter

2
potentials/ffield.reax.AuO
View File

@ -1,4 +1,4 @@
DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Joshi et al, J Mat Chem, 20, 10431-10437 (2010) COMMENT: Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
DATE: 2011-02-18 UNITS: real CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Joshi et al, J Mat Chem, 20, 10431-10437 (2010) COMMENT: Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter

2
potentials/ffield.reax.FC
View File

@ -1,4 +1,4 @@
DATE: 2013-06-28 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Singh, Phys Rev B 87, 104114 (2013) COMMENT: Reactive MD-force field: Singh, Phys. Rev. B 87, 104114 (2013)
DATE: 2013-06-28 UNITS: real CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Singh, Phys Rev B 87, 104114 (2013) COMMENT: Reactive MD-force field: Singh, Phys. Rev. B 87, 104114 (2013)
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter

2
potentials/ffield.reax.Fe_O_C_H
View File

@ -1,4 +1,4 @@
DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Aryanpour, van Duin and Kubicki, J Phys Chem A, 114, 6298-6307 (2010) COMMENT Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
DATE: 2011-02-18 UNITS: real CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Aryanpour, van Duin and Kubicki, J Phys Chem A, 114, 6298-6307 (2010) COMMENT Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter

2
potentials/ffield.reax.V_O_C_H
View File

@ -1,4 +1,4 @@
DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Chenoweth et al, J Phys Chem C, 112, 14645-14654 (2008) COMMENT Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
DATE: 2011-02-18 UNITS: real CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Chenoweth et al, J Phys Chem C, 112, 14645-14654 (2008) COMMENT Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter

2
potentials/ffield.reax.ZnOH
View File

@ -1,4 +1,4 @@
DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Raymand, van Duin, Spangberg, Goddard and Hermansson, Surf Sci, 604, 741-752 (2010) COMMENT: Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.
DATE: 2011-02-18 UNITS: real CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Raymand, van Duin, Spangberg, Goddard and Hermansson, Surf Sci, 604, 741-752 (2010) COMMENT: Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter

2
potentials/ffield.reax.budzien
View File

@ -1,4 +1,4 @@
DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Budzien, Thompson and Zybin, J Phys Chem, 113, 13142 (2009) COMMENT: Reactive MD-force field: PETN: J. Budzien, A. P. Thompson, and S. V. Zybin, J. Phys. Chem., 113 13142 (2009).
DATE: 2010-02-19 UNITS: real CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Budzien, Thompson and Zybin, J Phys Chem, 113, 13142 (2009) COMMENT: Reactive MD-force field: PETN: J. Budzien, A. P. Thompson, and S. V. Zybin, J. Phys. Chem., 113 13142 (2009).
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter

2
potentials/ffield.reax.cho
View File

@ -1,4 +1,4 @@
DATE: 2011-02-18 DATE: 2010-11-03 DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Chenoweth, van Duin and Goddard, J Phys Chem A, 112, 1040-1053 (2008) COMMENT: Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
DATE: 2011-02-18 UNITS: real DATE: 2010-11-03 DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Chenoweth, van Duin and Goddard, J Phys Chem A, 112, 1040-1053 (2008) COMMENT: Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
39 ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)

2
potentials/ffield.reax.lg
View File

@ -1,4 +1,4 @@
DATE: 2012-01-06 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Liu, Liu, Zybin, Sun and Goddard, J Phys Chem A, 115, 11016-11022 (2011) COMMENT: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011).
DATE: 2012-01-06 UNITS: real CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Liu, Liu, Zybin, Sun and Goddard, J Phys Chem A, 115, 11016-11022 (2011) COMMENT: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011).
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter

2
potentials/ffield.reax.mattsson
View File

@ -1,4 +1,4 @@
DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Mattsson, Lane, Cochrane, Desjarlais, Thompson, Pierce and Grest, Phys Rev B, 81, 054103 (2010) COMMENT: Reactive MD-force field: general-purpose hydrocarbon parameterization: T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais, A. P. Thompson, F. Pierce, and G. S. Grest, Phys. Rev. B, 81 054103 (2010).
DATE: 2010-02-19 UNITS: real CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Mattsson, Lane, Cochrane, Desjarlais, Thompson, Pierce and Grest, Phys Rev B, 81, 054103 (2010) COMMENT: Reactive MD-force field: general-purpose hydrocarbon parameterization: T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais, A. P. Thompson, F. Pierce, and G. S. Grest, Phys. Rev. B, 81 054103 (2010).
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter

2
potentials/ffield.reax.rdx
View File

@ -1,4 +1,4 @@
DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Strachan et al, Phys Rev Lett, 91, 098301 (2003) COMMENT: Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
DATE: 2010-02-19 UNITS: real CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Strachan et al, Phys Rev Lett, 91, 098301 (2003) COMMENT: Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter

2
potentials/library.meam
View File

@ -1,4 +1,4 @@
# DATE: 2012-06-29 DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992)
# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992)
# meam data from vax files fcc,bcc,dia 11/4/92
# elt lat z ielement atwt
# alpha b0 b1 b2 b3 alat esub asub