摘要
通过第一性原理计算对Ta、Si、N单粒子在TaN(001)表面的迁移行为进行了研究,计算了单粒子在TaN(001)表面的吸附能及其沿迁移路径的能量差,由此得到单粒子的迁移激活能。Ta、Si、N单粒子在TaN(001)表面的迁移激活能分别为0.561、1.386、0.940eV,其迁移路径与Ti、Si、N单粒子在TiN(001)表面的迁移路径相似,但迁移要困难一些。
The migration behavior of Ta, Si and N single particles on TaN （001） surface was studied by first -principles calculation. The adsorption energy was calculated of these single particles on TaN （001） surface, as well as their energy change along the migration paths to obtain their migration activation energy. The migration activation energies of Ta,Si and N single particles are 0. 561 eV,1. 386 eV and 0. 940 eV,respectively. Their migration paths are similar to those of Ti,Si and N single particles on TiN （001） surface, but their migration is more difficult.
出处
《稀有金属与硬质合金》
CAS
CSCD
北大核心
2014年第1期57-61,共5页
Rare Metals and Cemented Carbides
基金
国家自然科学基金项目(50845065)
内蒙古自然科学基金重点项目(2010Zd21)
