刘学杰,张富城,姜永军,任元,李智.Nb-Si-N 纳米复合薄膜中的界面力学性能研究[J].表面技术,2013,42(4):1-4.
LIU Xue-jie,ZHANG Fu-cheng,JIANG Yong-jun,REN Yuan,LI Zhi.Interface Elastic Property Study on the Nb-Si-N Nano-composite Film[J].Surface Technology,2013,42(4):1-4 |
| Nb-Si-N 纳米复合薄膜中的界面力学性能研究 |
| Interface Elastic Property Study on the Nb-Si-N Nano-composite Film |
| 投稿时间：2013-02-26 修订日期：2013-03-10 |
| DOI： |
| 中文关键词: 第一性原理 Nb-Si-N 纳米薄膜 界面结构 力学性能 |
| 英文关键词:first-principle method Nb-Si-N nano-film interface structure elastic property |
| 基金项目: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) |
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| Author | Institution |
| LIU Xue-jie | Mechanical Engineering School, Inner Mongolia University of Science and Technology, Baotou 014010 , China |
| ZHANG Fu-cheng | Mechanical Engineering School, Inner Mongolia University of Science and Technology, Baotou 014010 , China |
| JIANG Yong-jun | Mechanical Engineering School, Inner Mongolia University of Science and Technology, Baotou 014010 , China |
| REN Yuan | Mechanical Engineering School, Inner Mongolia University of Science and Technology, Baotou 014010 , China |
| LI Zhi | Mechanical Engineering School, Inner Mongolia University of Science and Technology, Baotou 014010 , China |
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| 中文摘要: |
| 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。 |
| 英文摘要: |
| 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. |
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