将沃尔夫阻尼库仑方法应用于碳化硅的模拟。

Application of the Wolf damped Coulomb method to simulations of SiC.

作者信息

Ma Y, Garofalini S H

机构信息

Interfacial Molecular Science Laboratory, Department of Materials Science and Engineering, Rutgers University, Piscataway, New Jersey 08854, USA.

出版信息

J Chem Phys. 2005 Mar 1;122(9):094508. doi: 10.1063/1.1858860.

DOI:10.1063/1.1858860

PMID:15836151

Abstract

A multibody interatomic potential is developed for bulk SiC using a modification of the Wolf et al. summation technique [D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht, J. Chem. Phys. 110, 8254 (1999)] for the electrostatic interaction. The technique is modified to account for the short-range nonpoint charge effect. The nonelectrostatic interaction is modeled by a simple Morse-stretch term. This potential is then applied to beta-SiC to calculate various bulk properties using molecular dynamics simulations. The simulated x-ray diffraction pattern, radial distribution functions, lattice constant, elastic constants, and defect energy agree well with experimental data.

摘要

利用对Wolf等人[D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht, J. Chem. Phys. 110, 8254 (1999)]静电相互作用求和技术的改进，开发了一种用于块状SiC的多体原子间势。该技术经过修改以考虑短程非点电荷效应。非静电相互作用由一个简单的莫尔斯拉伸项建模。然后将此势应用于β-SiC，通过分子动力学模拟计算各种体相性质。模拟的X射线衍射图谱、径向分布函数、晶格常数、弹性常数和缺陷能量与实验数据吻合良好。