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.
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".
[1] Veprek S, Veprek-Heijman MGJ, Karvankova P, Prochazka J. Different approaches to superhard coatings and nanocomposites [J]. Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films 2005, 1(1).
[2] Karvankova P, Veprek-Heijman MGJ, Zawrah MF, Veprek S. Thermal stability of nc-TiN/a-BN/a-TiB2 nanocomposite coatings deposited by plasma chemical vapor deposition [J]. Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films 2004, 1/2(1/2).
[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).
[8] Hao SQ, Delley B, Veprek S, Stampfl C. Superhard nitride-based nanocomposites: Role of interfaces and effect of impurities [J]. Physical review letters 2006, 8(8).
