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国家自然科学基金(s50771090)

作品数:1 被引量:2H指数:1
发文基金:中国博士后科学基金国家教育部博士点基金国家自然科学基金更多>>
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First-principles investigation of the electronic,elastic and thermodynamic properties of VC under high pressure被引量:2
2011年
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.
郝爱民周铁军朱岩张新宇刘日平
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