最近在网上一直找不到SiN的tersoff势函数,所以按照LAMMPS的书写方式写了一个,把它贴上来给大家参考一下。上面关于N的势函数中的B设为0是因为文章中把N之间的吸引力设为0了默认只有排斥力。如有不对的请大家指教一下!
# Parameters for the Tersoff SiN potential. CITATION: Structural and electronic properties of silicon nitride materials
# Values are in LAMMPS "metal" units.
# e1 e2 e3 m gamma lambda3 c d costheta0 n beta lambda2 B R D lambda1 A
N N N 3 1 0 20312.0 25.5103 -0.56239 1.33041 5.2938E-03 2.7 0 1.95 0.15 5.43673 6368.14
Si Si Si 3 1 0 100390.0 16.217 -0.59825 0.78734 1.1000E-06 1.7322 471.18 2.85 0.15 2.4799 1830.8
N Si Si 3 1 0 20312.0 25.5103 -0.56239 1.33041 5.2938E-03 2.2161 319.1831448 2.357260424 0.152719656 3.958315 3414.497139
N Si N 3 1 0 20312.0 25.5103 -0.56239 1.33041 0 0 0 1.95 0.15 0 0
N N Si 3 1 0 20312.0 25.5103 -0.56239 1.33041 0 0 0 2.357260424 0.152719656 0 0
Si N N 3 1 0 100390.0 16.217 -0.59825 0.78734 1.1000E-06 2.2161 319.1831448 2.357260424 0.152719656 3.958315 3414.497139
Si Si N 3 1 0 100390.0 16.217 -0.59825 0.78734 0 0 0 2.357260424 0.152719656 0 0
Si N Si 3 1 0 100390.0 16.217 -0.59825 0.78734 0 0 0 2.85 0.15 0 0