The first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structure
Yükleniyor...
Tarih
2013
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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. (C) 2012 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Lattice Dynamical Properties, Thermodynamic Properties, Laves Phases, Al2Ca, Al2Mg
Kaynak
Computational Materials Science
WoS Q Değeri
N/A
Scopus Q Değeri
Q1
Cilt
68
