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First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure
  • ISSN号：1674-1056
  • 期刊名称：《中国物理B：英文版》
  • 时间：0
  • 分类：O623.11[理学—有机化学;理学—化学] TM912[电气工程—电力电子与电力传动]
  • 作者机构：[1]State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China, [2]College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China, [3]College of Mathematics and Information, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China
  • 相关基金：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）.
作者： 郝爱民[1,2], 周铁军[3], 朱岩[1,2], 张新宇[1], 刘日平[1]
关键词： 第一原理计算, 热力学性质, 弹性常数, 电子化, VC, 高压, 密度泛函理论, 德拜温度, high pressure, first-principles calculations, elastic property, phase transition
中文摘要：

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.

英文摘要：

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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期刊信息
  • 《中国物理B：英文版》
  • 中国科技核心期刊
  • 主管单位:中国科学院
  • 主办单位:中国物理学会和中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京 中关村 中国科学院物理研究所内
  • 邮编：100080
  • 邮箱：
  • 电话：010-82649026 82649519
  • 国际标准刊号：ISSN：1674-1056
  • 国内统一刊号：ISSN：11-5639/O4
  • 邮发代号:
  • 获奖情况:
  • 国内外数据库收录:
  • 被引量:406