added ExTeP to USER-MISC
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Jaap Kroes
127
potentials/BN.extep
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127
potentials/BN.extep
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# B and N mixture, parameterized for Tersoff potential
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# values are from Albe et.al - Rad. Eff. Def. Sol. 141 (1997) 85.
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#values are calculated from Albe et. al from
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# m = 3
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# gamma = 1
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# c = c, d=d
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# cos(thetat0) = h
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# n = n
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# beta = gamma_albe
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# lambda1=beta_albe*sqrt(2*S_albe)
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# lambda2=beta_albe*sqrt(2/S_albe)
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# lambda3=lambda3
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# A=D0/(S-1)*exp(lambda1*r0)
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# B=S*D0/(S-1)*exp(lambda2*r0)
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# R = R, D=D
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# Tersoff parameters for various elements and mixtures
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# multiple entries can be added to this file, LAMMPS reads the ones it needs
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# these entries are in LAMMPS "metal" units:
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# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
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# other quantities are unitless
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# format of a single entry (one or more lines):
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#I J K m, gamma*, lambda3, c, d, h, n, gamma, lambda2, B, R, D, lambda1, A
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B B B 3 1.0 0.0 26617.3000 141.2000 -0.1300 1.1422470 0.01498959 2.5211820 2768.7363631 2.0 0.2 2.6857244 3376.3350735
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N N N 3 1.0 0.0 23.5000 3.7500 -0.4000 0.6650000 0.01925100 2.6272721 2563.5603417 2.0 0.2 2.8293093 2978.9527928
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B B N 3 1.0 0.0 26617.3000 141.2000 -0.1300 1.1422470 0.01498959 2.5211820 2768.7363631 2.0 0.2 2.6857244 3376.3350735
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N N B 3 1.0 0.0 23.5000 3.7500 -0.4000 0.6650000 0.01925100 2.6272721 2563.5603417 2.0 0.2 2.8293093 2978.9527928
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B N B 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
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B N N 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
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N B B 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
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N B N 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
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#
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# 1.9925 Bicubic Splines Parameters
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#
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# F_corr [ B, B]
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#
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#t1 t2 i j val dx dy dxy
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B B 0 0 0.0000 0.0000 0.0000 0.0000
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B B 0 1 0.0054 0.0000 0.0000 0.0000
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B B 0 2 0.0182 0.0000 0.0000 0.0000
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B B 0 3 -0.0034 0.0000 0.0000 0.0000
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B B 0 4 -0.0034 0.0000 0.0000 0.0000
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B B 1 0 0.0054 0.0000 0.0000 0.0000
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B B 1 1 0.0100 0.0000 0.0000 0.0000
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B B 1 2 0.0062 0.0000 0.0000 0.0000
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B B 1 3 0.0154 0.0000 0.0000 0.0000
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B B 1 4 0.0154 0.0000 0.0000 0.0000
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B B 2 0 0.0182 0.0000 0.0000 0.0000
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B B 2 1 0.0062 0.0000 0.0000 0.0000
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B B 2 2 0.0154 0.0000 0.0000 0.0000
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B B 2 3 -0.0390 0.0000 -0.0727 0.0000
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B B 2 4 -0.0390 0.0000 -0.0727 0.0000
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B B 3 0 -0.0034 0.0000 0.0000 0.0000
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B B 3 1 0.0154 0.0000 0.0000 0.0000
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B B 3 2 -0.0390 -0.0727 0.0000 0.0000
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B B 3 3 -0.1300 0.0000 0.0000 0.0000
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B B 3 4 -0.1300 0.0000 0.0000 0.0000
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B B 4 0 -0.0034 0.0000 0.0000 0.0000
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B B 4 1 0.0154 0.0000 0.0000 0.0000
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B B 4 2 -0.0390 -0.0727 0.0000 0.0000
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B B 4 3 -0.1300 0.0000 0.0000 0.0000
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B B 4 4 -0.1300 0.0000 0.0000 0.0000
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#
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# F_corr [ B, N]
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#
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#t1 t2 i j val dx dy dxy
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B N 0 0 0.0170 0.0000 0.0000 0.0000
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B N 0 1 0.0078 0.0000 0.0000 0.0000
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B N 0 2 0.0000 0.0000 0.0000 0.0000
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B N 0 3 -0.0860 0.0000 0.0000 0.0000
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B N 0 4 -0.0860 0.0000 0.0000 0.0000
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B N 1 0 -0.0090 0.0000 0.0000 0.0000
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B N 1 1 0.0090 0.0000 0.0000 0.0000
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B N 1 2 -0.0068 0.0000 -0.0214 0.0000
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B N 1 3 -0.0338 0.0000 0.0388 0.0000
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B N 1 4 -0.0338 0.0000 0.0388 0.0000
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B N 2 0 0.0000 0.0000 0.0000 0.0000
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B N 2 1 -0.0198 0.0000 0.0000 0.0000
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B N 2 2 0.0000 0.0000 0.0000 0.0000
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B N 2 3 -0.0084 0.0000 0.0169 0.0000
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B N 2 4 -0.0084 0.0000 0.0169 0.0000
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B N 3 0 -0.0750 0.0000 0.0000 0.0000
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B N 3 1 -0.0168 0.0306 0.0000 0.0000
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B N 3 2 -0.0138 0.0084 0.0000 0.0000
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B N 3 3 0.0000 0.0000 0.0000 0.0000
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B N 3 4 0.0000 0.0000 0.0000 0.0000
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B N 4 0 -0.0750 0.0000 0.0000 0.0000
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B N 4 1 -0.0168 0.0306 0.0000 0.0000
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B N 4 2 -0.0138 0.0084 0.0000 0.0000
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B N 4 3 0.0000 0.0000 0.0000 0.0000
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B N 4 4 0.0000 0.0000 0.0000 0.0000
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#
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# F_corr [ N, N]
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#
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#t1 t2 i j val dx dy dxy
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N N 0 0 0.0000 0.0000 0.0000 0.0000
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N N 0 1 -0.0282 0.0000 0.0000 0.0000
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N N 0 2 -0.0018 0.0000 0.0000 0.0000
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N N 0 3 -0.0004 0.0000 0.0000 0.0000
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N N 0 4 -0.0004 0.0000 0.0000 0.0000
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N N 1 0 -0.0282 0.0000 0.0000 0.0000
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N N 1 1 0.0200 0.0000 0.0000 0.0000
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N N 1 2 0.0180 0.0162 -0.0027 0.0000
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N N 1 3 0.0146 0.0000 0.0000 0.0000
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N N 1 4 0.0146 0.0000 0.0000 0.0000
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N N 2 0 -0.0018 0.0000 0.0000 0.0000
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N N 2 1 0.0180 -0.0027 0.0162 0.0000
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N N 2 2 0.0306 0.0000 0.0000 0.0000
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N N 2 3 0.0060 0.0000 -0.0073 0.0000
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N N 2 4 0.0060 0.0000 -0.0073 0.0000
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N N 3 0 -0.0004 0.0000 0.0000 0.0000
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N N 3 1 0.0146 0.0000 0.0000 0.0000
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N N 3 2 0.0060 -0.0073 0.0000 0.0000
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N N 3 3 0.0000 0.0000 0.0000 0.0000
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N N 3 4 0.0000 0.0000 0.0000 0.0000
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N N 4 0 -0.0004 0.0000 0.0000 0.0000
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N N 4 1 0.0146 0.0000 0.0000 0.0000
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N N 4 2 0.0060 -0.0073 0.0000 0.0000
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N N 4 3 0.0000 0.0000 0.0000 0.0000
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N N 4 4 0.0000 0.0000 0.0000 0.0000
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# Elastic properties
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# ==================
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# hBN: B=164 N/M; C11=290 N/M; kappa=0.64 eV
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# cBN: B=402 GPa; C11=567 GPa; C66=533 GPa
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