| First-principles investigation of the electronic,elastic and thermodynamic properties of VC under high pressure |
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| 作者姓名： | 郝爱民 周铁军 朱岩 张新宇 刘日平 |
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| 作者单位： | State Key Laboratory of Metastable Materials Science and Technology,Yanshan University College of Physics and Chemistry,Hebei Normal University of Science and Technology College of Mathematics and Information,Hebei Normal University of Science and Technology |
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| 基金项目： | Project supported by China Postdoctoral Science Foundation (Grant No. 20090450924), the National Natural Science Foundation of China (Grant Nos. 50771090 and 50821001), and Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20101333120012). |
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| 摘 要： | An investigation of the electronic,elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane-wave basis set,as implemented in the CASTEP code. At elevated pressures,VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl-type one. The predicted transition pressure is 520 GPa. The elastic constant,Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time.
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| 关 键 词： | high pressure first-principles calculations elastic property phase transition |
| 收稿时间： | 2010-10-16 |
First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure |
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| Hao Ai-Min,Zhou Tie-Jun,Zhu Yan,Zhang Xin-Yu and Liu Ri-Ping.First-principles investigation of the electronic,elastic and thermodynamic properties of VC under high pressure[J].Chinese Physics B,2011,20(4):47103-047103. |
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| Authors: | Hao Ai-Min Zhou Tie-Jun Zhu Yan Zhang Xin-Yu and Liu Ri-Ping |
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| Institution: | State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China;College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China;College of Mathematics and Information, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China;State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China;College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China;State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China;State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China |
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| Abstract: | An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl-type one. The predicted transition pressure is 520 GPa. The elastic constant, Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time. |
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| Keywords: | high pressure first-principles calculations elastic property phase transition |
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