First-principles studies of the structural, elastic, and lattice dynamical properties of ZrMo2 and HfMo2
Yükleniyor...
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor& Francis
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
A comprehensive investigation of the structural, elastic, and lattice dynamical properties for ZrMo2 and HfMo2 with C14, C15, C36, and CeCu2 phases are conducted using density functional total energy calculations. The results have showed that C15 phase for both materials is energetically more stable than C14, C36 and CeCu2 phases. We have also estimated the mechanical behaviours of these compounds, including mechanical stability, bulk modulus, Young's modulus, shear modulus, Poisson's ratio, ductility, and anisotropy. Additionally, the lattice dynamical properties are analyzed and discussed exhaustively for these phases. The calculated properties agree well with available experimental and theoretical data.
Açıklama
Anahtar Kelimeler
Intermetallic Compounds, ZrMo2, HfMo2, Mechanical Properties, Lattice Dynamics, Anisotropy
Kaynak
Phase Transitions
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
90
Sayı
6