How to define the As-B interaction?

Dear lammps-users:
I want to simulate boron arsenide by lammps. After literature search, I cann’t find any potential that directly descrbing the As-B interaction. So far BNC.tersoff (A. Kınacı, J.B. Haskins, C. Sevik, and T. Çağın (2012), “Thermal conductivity of BN-C nanostructures”, Physical Review B, 86(11)) can be used for B-B interaction, and 2002_GaAs.tersoff (K. Albe, K. Nordlund, J. Nord, and A. Kuronen (2002), “Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs”, Physical Review B, 66(3)) can be employed for As-As interaction. In 1992, A. K. Rappe reported a force field as a Universal force field (UFF). It is listed as below.

> bond angle
B_3 0.838
B_2 0.828
As3+3 1.211

Can I use UFF to describe the As-B interaction? If can, how to define pair_style when using UFF?

Tanks a lot!

Forget about UFF and check this paper which actually has a Tersoff potential for BAs:

https://www.sciencedirect.com/science/article/abs/pii/S0375960199800048

Bruce

王淑婷 <[email protected]…24…> 于 2018年12月23日周日 16:21写道: