摘要
基于密度泛函理论的第一性原理方法,研究了Nb-Si-N纳米复合薄膜间隙型界面结构和置换型界面结构的力学性能。采用第一性原理方法计算了不同应变下的系统能量,通过分析得到其力学常数。计算出间隙型界面和置换型界面结构的体积模量分别为233.595 GPa和280.204 GPa,剪切模量分别为70.716 GPa和125.677 GPa,杨氏模量分别为192.702 GPa和327.994 GPa。这表明Nb-Si-N纳米复合薄膜置换型界面结构的抗剪切形变与抗压缩形变都优于间隙型界面结构。杨氏模量各向异性分析显示,两种界面结构各方向弹性较为一致,NbN各方向弹性差别较大。
The elastic constants of the interface of Nb-Si-N nano-composite film have been calculated with first principle method based on density functional theory（DFT）.Two kinds of interfaces,namely the interstitial interface and the substitution interface,were under our studies.The bulk modulus of the interstitial interface and the substitution interface structure is 233.595 GPa and 280.204 GPa,respectively.Their shear modulus is 70.716 GPa and 125.677 GPa,respectively.Their Young＇s modulus is 192.702 GPa and 327.994 GPa,respectively.Clearly,the shear resistant and the compress resistant of the substitution interface structure are relative better than those of the interstitial interface structure.Additionally,analyzing their Young＇s modulus in all direction shows that the two interface structure is isotropic and the NbN structure presents anisotropic.
出处
《表面技术》
EI
CAS
CSCD
北大核心
2013年第4期1-4,共4页
Surface Technology
基金
国家自然科学基金(50845065)
内蒙古自治区自然科学基金(2010zd21)
内蒙古自然科学基金项目(2011MS0804)
