物理化学学报 >> 2006, Vol. 22 >> Issue (07): 878-882.doi: 10.3866/PKU.WHXB20060722

研究简报 上一篇    下一篇

分子动力学模拟无定形BCN体系结构特征

叶雅静;张立同;成来飞;徐永东   

  1. 西北工业大学, 超高温结构复合材料国防科技重点实验室, 西安 710072
  • 收稿日期:2006-01-17 修回日期:2006-03-09 发布日期:2006-06-27
  • 通讯作者: 张立同 E-mail:zhanglt@nwpu.edu.cn

Structure Characteristic of Amorphous BCN System by Molecular Dynamics Simulation

YE Ya-Jing;ZHANG Li-Tong;CHENG Lai-Fei;XU Yong-Dong   

  1. National Key Laboratory of Thermostructure Composite Materials, Northwestern Polytechnical University, Xi′an, Shaanxi 710072, P. R. China
  • Received:2006-01-17 Revised:2006-03-09 Published:2006-06-27
  • Contact: ZHANG Li-Tong E-mail:zhanglt@nwpu.edu.cn

摘要: 为研究无定形BCN材料的原子结构特征, 采用分子动力学方法模拟了高温下无定形BCN体系的动力学行为, 计算并分析了引入C原子对体系的径向分布函数(RDF)和配位数的影响. 模拟结果表明, C原子对BCN体系的RDF曲线的峰位置及形状影响很小, 但使其偏径向分布函数(PRDF)的一些峰向右偏移; 引入的C原子部分占据了原来N原子的位置, 使得B-N的配位数降低. 在模拟条件下, 未观察到BN相与C相分离.

关键词: 无定形BCN, 分子动力学, 径向分布函数, 配位数

Abstract: Molecular dynamics simulations on amorphous BCN system were carried out in order to investigate the structure character of short-range atomic arrangements, and to analyze the influence of the addition of C on the radial distribution function(RDF) and coordination number of the amorphous system at different temperatures. The results showed that there was little influence of C doping in amorphous BCN on the position of peaks and shape of RDF curves, but some partial RDF peaks shifted to the right contrasting to the PRDF of the amorphous BN. In amorphous BCN system, the added C atoms took partly up the positions of N atoms, reducing the coordination number of B-N atom pairs. There was no phase separation between BN phase and C phase at the simulation condition.

Key words: Amorphous BCN, Molecular dynamics, Radial distribution function, Coordination number(CN)