第一性原理计算nc-TiN/a-BN纳米复合超硬薄膜界面结构  

First-principles Investigations of Structure of Interfaces in nc-TiN/a-BN Superhard Nanocomposite Films

作　　者：牛建钢[1] 王宝军[1] 丁振君[1] 王翠表[1] 田晓[1] 

机构地区：[1]河北大学质量技术监督学院,河北保定071000

出　　处：《河北大学学报（自然科学版）》2010年第2期141-145,共5页Journal of Hebei University(Natural Science Edition)

基　　金：河北省教育厅科研项目(z2008304;z2009308)

摘　　要：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.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＂.

关 键 词：薄膜物理 氮化物 界面性质 第一性原理 

分 类 号：TB43[一般工业技术]