第一性原理计算TiN(111)/BN/TiN(111)界面的电子结构、成键特性和结合强度  

FIRST-PRINCIPLES CALCULATION OF ELECTRONIC STRUCTURE,BONDING CHARACTERISTIC AND BONDING STRENGTH OF TiN(111)/BN/TiN(111) INTERFACE

作　　者：牛建钢[1] 王宝军[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,保定071001

出　　处：《金属学报》2009年第10期1185-1189,共5页Acta Metallurgica Sinica

基　　金：河北省教育厅科研计划资助项目z2008304~~

摘　　要：利用第一性原理计算方法研究了TiN(111)/BN/TiN(111)界面的16个理论界面构型.计算结果表明,最稳定界面构型为top-top-BN构型,此构型中B原子只与周围N原子成键,为四面体配位.同时计算了top-top-BN构型的电子结构和成键特性以及界面结合强度,结果表明,top-top-BN构型界面上的键为较强共价键,其界面结合强度比TiN(111)板层或TiN块体材料的(111)晶面间的结合强度大,说明此构型具有强界面特征.The nanocomposite‘nc-TiN/a-BN＇as a representation of the family of super-hard nitride-based nanocomposites,which is a nanocomposite thin film material,exhibits a significant hardness enhancement as compared with the pure constituents.In this paper,first-principles calculations were performed to investigate the role of interfaces in the nanocomposite‘nc-TiN/a-BN＇,to which less attention has been paid up to now.In order to determine theoretically the stable interface configuration in‘nc-TiN/a-BN＇,16 possible theoretical TiN（111）/BN/TiN（111） sandwich interface configurations have been constructed based on the structure characteristic of‘nc-TiN/a-BN＇.It is found in this calculation that the most favorable interface configuration is‘top-top-BN＇,which is closely related to each B atom covalently bonding to its tetrahedrally coordinated N atoms in it. Its electronic structure is calculated.The calculated results show that the bonds at the interface in‘top-top-BN＇configuration are covalent.Its interface bonding strength is higher than that between two 111 crystalline planes in slab TiN or bulk TiN.

关 键 词：纳米复合薄膜 氮化物 界面 第一性原理 

分 类 号：TG146[一般工业技术—材料科学与工程]