Thermodynamic properties of UB6 under high temperature and pressure

被引：0

作者：

Tatar, A. ^{[1
]}

Aydin, S. ^{[1
]}

机构：

[1] Gazi Univ, Fac Gazi Educ, Sci Educ Dept, Ankara, Turkey

来源：

OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS | 2010年 / 4卷 / 09期

关键词：

First-principles; Hexaboride; Bulk modulus; Heat capacity; Gibbs free energy; AB-INITIO; REFINEMENT; TRANSITION; BORIDES; SOLIDS;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations of the crystal structure of the uranium hexaboride (UB6) have been carried out the plane-wave pseudopotential density functional theory method. The quasi-harmonic Debye model is applied to the study of the thermal and vibrational effects. The structural parameters, heat capacities, thermal expansions, Gruneisen parameters and Debye temperatures dependence on the temperature and pressure are obtained in the whole pressure range from 0 to 45 GPa and temperature range from 0 to 1000 K.

引用

页码：1342 / 1345

页数：4

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