Mechanical and Vibrational Properties of ?- and ?-MgAl2Ge2 compound: Ab-initio study
Yükleniyor...
Dosyalar
Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
(WITAM-2018)
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
MgAl2Ge2 compound is in the hexagonal P63/mmc (?) and trigonal P-3m1 (?) structures. We have been used strass-strain method to predict the second order elastic constants (Cij) and perturbation theory for the vibrational properties of the titled compound within the density functional theory. Our results showed that the compound is satisfy mechanical stability for ?-structure confirmed by vibrational calculations. The polycrystalline aggregate behavior estimated using the Cij for mechanically stable ?-phase. They are all good agreement with available experimental theoretical data. The calculated phonon dispersion and phonon density of states are also given and discussed.
Açıklama
Anahtar Kelimeler
Mechanical and Vibrational Properties
Kaynak
Congress on The World of Technology and Advanced Materials (WITAM-2018)
