Lattice vibrational properties of Al2X (X = Sc, Y) from density functional theory calculations
Yükleniyor...
Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pergamon-Elsevier Science
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The phonon dispersion curves of the C15-type of Al2Sc and Al2Y compounds are investigated, using density functional theory within the generalized gradient approximation (GGA), based on the "direct method". The obtained results show that both compounds are dynamically stable. The temperature dependence of the various thermodynamical quantities such as internal energy, free energy, entropy, and heat capacity are also predicted under the harmonic approximation, and the observed trends are discussed in detail.
Açıklama
Anahtar Kelimeler
Phonons, Thermodynamic Properties, Heat Capacity
Kaynak
Solid State Sciences
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
152
Sayı
2
