forked from lijiext/lammps
42 lines
1.6 KiB
Plaintext
42 lines
1.6 KiB
Plaintext
# DATE: 2015-10-14 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino. J. Appl. Phys. 101, 103515 (2007).
|
|
#
|
|
# Vashishta potential file for SiC, P. Vashishta, R. K. Kalia, A. Nakano,
|
|
# and J. P. Rino. J. Appl. Phys. 101, 103515 (2007).
|
|
#
|
|
# These entries are in LAMMPS "metal" units:
|
|
# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
|
|
# lambda1, lambda4, rc, r0, gamma = Angstroms;
|
|
# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
|
|
# other quantities are unitless
|
|
#
|
|
# Note: Value of D here equals D/2 in paper
|
|
#
|
|
# element1 element2 element3
|
|
# H eta Zi Zj lambda1 D lambda4
|
|
# W rc B gamma r0 C cos(theta)
|
|
|
|
C C C 471.74538 7 -1.201 -1.201 5.0 0.0 3.0
|
|
0.0 7.35 0.0 0.0 0.0 0.0 0.0
|
|
|
|
Si Si Si 23.67291 7 1.201 1.201 5.0 15.575 3.0
|
|
0.0 7.35 0.0 0.0 0.0 0.0 0.0
|
|
|
|
C Si Si 447.09026 9 -1.201 1.201 5.0 7.7874 3.0
|
|
61.4694 7.35 9.003 1.0 2.90 5.0 -0.333333333333
|
|
|
|
Si C C 447.09026 9 1.201 -1.201 5.0 7.7874 3.0
|
|
61.4694 7.35 9.003 1.0 2.90 5.0 -0.333333333333
|
|
|
|
C C Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
|
|
C Si C 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
|
|
Si C Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
|
|
Si Si C 0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 0.0 0.0 0.0 0.0 0.0
|
|
|