CAJ | 학술논문

利用第-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.
이용제-성원리계산방법연구료TiN(111)/BN/TiN(111)계면적16개이론계면구형.계산결과표명,최은정계면구형위top-top-BN구형,차구형중B원자지여주위N원자성건,위사면체배위.동시계산료top-top-BN구형적전자결구화성건특성이급계면결합강도,결과표명,top-top-BN구형계면상적건위교강공개건,기계면결합강도비TiN(111)판층혹TiN괴체재료적(111)정면간적결합강도대,설명차구형구유강계면특정.
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 calcula-tions 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.