河北大学学报（自然科学版）
河北大學學報（自然科學版）
하북대학학보（자연과학판）
JOURNAL OF HEBEI UNIVERSITY(NATURAL SCIENCE EDITION)
2010年
2期
141-145
,共5页
牛建钢%王宝军%丁振君%王翠表%田晓
牛建鋼%王寶軍%丁振君%王翠錶%田曉
우건강%왕보군%정진군%왕취표%전효
薄膜物理%氮化物%界面性质%第一性原理
薄膜物理%氮化物%界麵性質%第一性原理
박막물리%담화물%계면성질%제일성원리
film physics%nitride%interfacial properties%first principles
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.
利用第一性原理贗勢波方法研究瞭nc-TiN/a-BN納米複閤超硬薄膜的37箇理論界麵構型的相對穩定性.計算結果錶明,在富氮環境下,最穩定界麵構型為top-top-BN構型,此時界麵處的B原子隻與週圍N原子成鍵,為四麵體配位.在貧氮環境下,最穩定界麵構型為TiB_2構型.
이용제일성원리안세파방법연구료nc-TiN/a-BN납미복합초경박막적37개이론계면구형적상대은정성.계산결과표명,재부담배경하,최은정계면구형위top-top-BN구형,차시계면처적B원자지여주위N원자성건,위사면체배위.재빈담배경하,최은정계면구형위TiB_2구형.
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".
