Vibrational stability of RNiAl3 (R=Sc, Y) Compounds
Yükleniyor...
Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Book of Proceedings
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
We have used to ab-initio methods for determining the vibrational and thermodynamical properties for the ScNiAl3 and YNiAl3 compounds in orthorhombic Pnma structure (Space Group No: 62). The pseudopotential plane-wave approach is used based on density functional theory and implemented in the VASP package. The present phonon frequencies of ScNiAl3 and YNiAl3 compounds are calculated using the Phonopy code and DFPT methods. Also, the temperature dependent free energy, entropy and heat capacity quantities were calculated and discussed.
Açıklama
Anahtar Kelimeler
First Principles, Vibrational Properties, ScNiAl3, YNiAl3
Kaynak
International Turkic World Congress on Science and Engineering
