材料科学
氮化硼
分子动力学
模数
径向分布函数
熔点
结晶学
热力学
统计物理学
物理
纳米技术
量子力学
化学
复合材料
作者
J. Los,Marijn C. W. Kroes,Karsten Albe,M. C. Gordillo,M. I. Katsnelson,A. Fasolino
出处
期刊:Physical review
日期:2017-11-20
卷期号:96 (18)
被引量:108
标识
DOI:10.1103/physrevb.96.184108
摘要
We present an extended Tersoff potential for boron nitride (BN-ExTeP) for application in large scale atomistic simulations. BN-ExTeP accurately describes the main low energy B, N, and BN structures and yields quantitatively correct trends in the bonding as a function of coordination. The proposed extension of the bond order, added to improve the dependence of bonding on the chemical environment, leads to an accurate description of point defects in hexagonal BN $(h$-BN) and cubic BN $(c$-BN). We have implemented this potential in the molecular dynamics LAMMPS code and used it to determine some basic properties of pristine 2D $h$-BN and the elastic properties of defective $h$-BN as a function of defect density at zero temperature. Our results show that there is a strong correlation between the size of the static corrugation induced by the defects and the weakening of the in-plane elastic moduli.
科研通智能强力驱动
Strongly Powered by AbleSci AI