The first principles investigation of lattice dynamical and thermodynamical properties of Al₂Ca and Al₂Mg compounds in the cubic Laves structure

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• 作者：E. Deligoz^a ; ^{edeligoz@yahoo.com} ; K. Colakoglu^b ; H. Ozisik^c ; Y.O. Cifti^b
• 关键词：Lattice dynamical properties ; Thermodynamic properties ; Laves phases ; Al2Ca ; Al2Mg
• 刊名：Computational Materials Science
• 出版年：2013
• 出版时间：February, 2013
• 年：2013
• 卷：68
• 期：Complete
• 页码：27-31
• 全文大小：502 K

文摘

In the framework of density functional theory, the structural, lattice dynamical and thermodynamical properties of the C15-type of Al₂Ca and Al₂Mg compounds are investigated. The calculated lattice constants are in good agreement with the other works. The results show that these compounds are dynamically stable in the considered structure. The temperature dependence of the various thermodynamical quantities such as internal energy, free energy, entropy, and heat capacity are also predicted within the harmonic approximation, and the observed trends are discussed in detail.