Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (07): 878-882.doi: 10.3866/PKU.WHXB20060722

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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

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)