利用第一性原理赝势波方法研究了nc-TiN/a-BN纳米复合超硬薄膜的37个理论界面构型的相对稳定性.计算结果表明，在富氮环境下，最稳定界面构型为top-top-BN构型，此时界面处的B原子只与周围N原子成键，为四面体配位.在贫氮环境下，最稳定界面构型为TiB₂构型.

关键词：薄膜物理；氮化物；界面性质；第一性原理

中图分类号：TB 43       文献标志码：A       文章编号：1000-1565(2010)02-0141-05

 

 

NIU Jian-gang,WANG Bao-jun,DING Zhen-jun,WANG Cui-biao,TIAN Xiao

(College of Quality and Technical Supervision, Hebei University, Baoding 071000,China)

Abstract:The author perform firstprinciples calculations based on densityfunctional theory to investigate the relative stability of 37 different theoretical interface structures in TiN/a-BN and TiN/a-BN/a-TiB₂ superhard nanocomposites. For nitrogenrich conditions, the most favorable configuration is “top-top-BN”, which involves B atoms purely nitrogen coordinated and tetrahedrally bonded. For nitrogenpoor conditions, the most favorable configuration is “TiB₂”.

Key words:film physics; nitride; interfacial properties; first principles