| 第一性原理计算nc-TiN/a-BN纳米复合超硬薄膜界面结构 |
| |
| 引用本文： | 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). |
| |
| 作者姓名： | 牛建钢 王宝军 丁振君 王翠表 田晓 |
| |
| 作者单位： | 河北大学质量技术监督学院,河北,保定,071000 |
| |
| 基金项目： | 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.
|
| 关 键 词： | 薄膜物理 氮化物 界面性质 第一性原理 |
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.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). |
| |
| Authors: | NIU Jian-gang WANG Bao-jun DING Zhen-jun WANG Cui-biao TIAN Xiao |
| |
| Institution: | College of Quality and Technical Supervision;Hebei University;Baoding 071000;China |
| |
| 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-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. |
| |
| Keywords: | film physics nitride interfacial properties first principles |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
