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.
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.
参考文献
[1] | Zhao H Y,Fan Q L,Song L X,Shi E W,Hu X F.J Inorg Mater,2004;19:9(赵红雨,范秋林,宋力昕,施尔畏,胡行方.无机材料学报,2004;19:9) |
[2] | Veprek S,Veprek-Heijman M G J,Karvankova P,Proc-hazka J.Thin Solid Films,2005;476:1 |
[3] | Ma D Y,Wang X,Ma S L,Xu K W.Acta Metall Sin,2003;39:1047(马大衍,王听,马胜利,徐可为.金属学报,2003;39:1047) |
[4] | Veprek S,Niederhofer A,Moto K,Bolom T,Mannling H D,Nesladek P,Dollinger G,Bergmaier A.Surf Coat Tech-nol,2000;133-134:152 |
[5] | Karvankova P,Veprek-Heijman M G J,Zawrah M F,Veprek S.Thin Solid Films,2004;467:133 |
[6] | Karvankova P,Veprek-Heijman M G J,Zindulky O,Bergmaier A,Veprek S.Surf Coat Technol,2003;163-164:149 |
[7] | Karvankova P,Veprek-Heijman M G J,Azinovic D,Veprek S.Surf Coat Technol,2006;200:2978 |
[8] | Veprek S,Veprek-Heijman M G J.Surf Coat Technol,2007;201:6064 |
[9] | Hao S Q,Delley B,Stampf C.Phys Rev,2006;74B:035402 |
[10] | Ma D Y,Ma S L,Xu K W,Veprek S.Acta Metall Sin,2004;40:1037(马大衍,马胜利,徐可为,Veprek S.金属学报,2004;40:1037) |
[11] | Kong M,Hu X P,Dong Y S,Li G Y,Gu M Y.Acta Phys Sin,2005;54:3774(孔明,胡晓萍,董云杉,李戈扬,顾明元.物理学报,2005;54:37741 |
[12] | Hultman L,Bareno J,Flink A,Soderberg H,Larsson K,Petrova V,Odén M,Greene J E,Petrov I.Phys Rev,2007;75B:155437 |
[13] | Hao S Q,Delley B,Veprek S,Stampf C.Phys Rev Lett,2006;97:086102 |
[14] | Gall D,Kodambaka S,Wall M A,Petrov I,Greene J E.J Appl Phys,2003;93:9086 |
[15] | Segall M D,Lindan P J D,Probert M J.J Phys Condens Matter,2002;14:2717 |
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