摘要
纳米薄膜的各方面性能和薄膜自身的微观结构是密切相关的,研究原子的迁移行为可以充分了解纳米材料的形成机理以及基本结构。笔者运用第一性原理VASP软件包对粒子的迁移行为进行模拟计算,内容包括模型的建立、原子吸附能的计算以及NEB方法计算迁移激活能。计算结果表明:Ta原子在2Ta2N岛附近的P3和P5位置为两个最稳定吸附,分别为11.41 eV和8.85 eV。Ta原子绕岛激活能的势垒较大(3.45eV),说明Ta原子的绕岛迁移很困难。
All aspects of performance of nanocomposite coatings are closely related to their microstructures. The study of diffusion behavior can be very helpful to fully understand the formation mechanism and basic structure of nano materials. All calculations of diffusion behavior were done by first principles packages-VASP, which includes the construction of model, the calculations of adsorption energy and the calculations activation energy by NEB. It is found that P3 and P5 of Ta around island are two stable adsorption sites and the adsorption energies are 11.41 eV and 8.85 eV respectively. The activation energy from P3 to P5 is relatively high（3.45eV）, which reveals the difficultly of diffusion for Ta around the island on TAN（001）.
出处
《表面技术》
EI
CAS
CSCD
北大核心
2011年第2期62-64,91,共4页
Surface Technology
基金
国家自然科学基金项目(50845065)
内蒙古教育厅科研基金项目(NJ06077)
