第一性原理计算nc-TiN/a-BN纳米复合超硬薄膜界面结构

doi:10.3969/j.issn.1000-1565.2010.02.008

河北大学学报(自然科学版) ›› 2010, Vol. 30 ›› Issue (2): 141-145.DOI: 10.3969/j.issn.1000-1565.2010.02.008

第一性原理计算nc-TiN/a-BN纳米复合超硬薄膜界面结构

牛建钢,王宝军,丁振君,王翠表,田晓

河北大学质量技术监督学院,河北,保定,071000

出版日期:2010-03-25 发布日期:2010-03-25
基金资助:
河北省教育厅科研项目

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

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

Online:2010-03-25 Published:2010-03-25

摘要/Abstract

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TiB_2构型.

关键词: 薄膜物理, 氮化物, 界面性质, 第一性原理

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-TiB_2 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 "TiB_2".

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

中图分类号:

TB43

牛建钢,王宝军,丁振君,王翠表,田晓. 第一性原理计算nc-TiN/a-BN纳米复合超硬薄膜界面结构[J]. 河北大学学报(自然科学版), 2010, 30(2): 141-145.

NIU Jian-gang,WANG Bao-jun,DING Zhen-jun,WANG Cui-biao,TIAN Xiao. First-principles Investigations of Structure of Interfaces in nc-TiN/a-BN Superhard Nanocomposite Films[J]. Journal of Hebei University (Natural Science Edition), 2010, 30(2): 141-145.

参考文献

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[3] Karvankova P., Veprek-Heijman MGJ., Zindulka O., Bergmaier A., Veprek S.. Superhard nc-TiN/a-BN and nc-TiN/a-TiBx/a-BN coatings prepared by plasma CVD and PVD: a comparative study of their properties [J]. Surface & Coatings Technology 2003, 0(0).
[4] Karvankova P, Veprek-Heijman MGJ, Azinovic D, Veprek S. Properties of superhard nc-TiN/a-BN and nc-TiN/a-BN/a-TiB2 nanocomposite coatings prepared by plasma induced chemical vapor deposition [J]. Surface & Coatings Technology 2006, 9(9).
[5] Veprek S, Veprek-Heijman MGJ. The formation and role of interfaces in superhard nc-MenN/a-Si3N4 nanocomposites [J]. Surface & Coatings Technology 2007, 13(13).
[6] Hao SQ, Delley B, Stampfl C. Structure and properties of TiN(111)/SixNy/TiN(111) interfaces in superhard nanocomposites: First-principles investigations [J]. Physical review, B. Condensed matter and materials physics 2006, 3(3).
[7] Hao SQ, Delley B, Stampfl C. Role of oxygen in TiN(111)/SixNy/TiN(111) interfaces: Implications for superhard nanocrystalline nc-TiN/a-Si3N4 nanocomposites [J]. Physical review, B. Condensed matter and materials physics 2006, 3(3).
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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

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