2013•Modern Physics Letters BRequires access
THERMODYNAMIC PROPERTIES OF MC ( M = V , Nb , Ta ): FIRST-PRINCIPLES CALCULATIONS
Yong Qiang Cao, Jingchuan Zhu, Yong Liu, ZHISHEN LONG
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Abstract
Through the quasi-harmonic Debye model, the pressure and temperature dependences of linear expansion coefficient, bulk modulus, Debye temperature and heat capacity have been investigated. The calculated thermodynamic properties were compared with experimental data and satisfactory agreement is reached.