刘学杰，曾海清，任元
（内蒙古科技大学机械工程学院 内蒙古 包头 014010）
关键词：Ta-Si-N纳米复合表面；第一性原理；界面结构；力学性能
中图分类号：TP242 文献标识码：A
摘要：为了考察Ta-Si-N复合薄膜的力学性能，采用基于密度泛函理论（DFT）的第一性原理方法对Ta-Si-N纳米复合薄膜中的界面结构形式及界面力学性能进行了研究。研究结果表明：Ta-Si-N纳米复合薄膜中存在置换型界面与间隙型界面两类结构的界面。比较其体模量、剪切模量和弹性模量，可以看出Ta-Si-N中置换型界面的力学性能优于间隙型界面的力学性能，而这两种界面的力学性能均不如TaN晶体的力学性能。TaN晶体弹性模量的各向异性比较突出，两种界面的弹性模量显示为各向同性。
Interface structures and mechanical property of the Ta-Si-N nano-composite films
LIU Xue-jie，ZENG Hai-qing，REN Yuan
(School of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou, Inner Mongolia 014010, China)
Key words: Ta-Si-N nano-composite surface; first-principles calculation; interface structures; mechanical properties
Abstract: In order to investigate the mechanical property of Ta-Si-N composite films, the interface structure and mechanical properties of Ta-Si-N composite surface were studied with the first principle method based on density functional theory (DFT). The investigation results indicate that there could be two kinds of interfaces in Ta-Si-N nano-composite films, namely, the substitution interface and the interstitial interface. According to the comparison of their bulk modulus, shear modulus and elastic modulus, it is clear that the mechanical properties of substitution interfaces is stronger than those of interstitial interfaces, and the mechanical properties of TaN is stronger than those of interfaces of Ta-Si-N nano-composite films. The elastic modulus of the TaN grain is significant anisotropic.