Theoretical predictions of the structural, mechanical and lattice dynamical properties of XW2 (X = Zr, Hf) laves phases
Yükleniyor...
Tarih
2014
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
We have investigated the structural, mechanical and lattice dynamical properties of ZrW2 and HfW2 compounds in cubic C15 (space group Fd-3m), hexagonal C14 (space group P6(3)/mmc) and C36 (space group P6(3)/mmc) phases using generalized gradient approximation within the plane-wave pseudo-potential density functional theory. We have found that ZrW2 and HfW2 in cubic C15 phase are the most stable among the considered phases. From calculated elastic constants, it is shown that all phases are mechanically stable according to the elastic stability criteria. The related mechanical properties, such as bulk, shear and Young moduli, Poisson's ratio, Debye temperature and hardness have been also calculated. The results show that ZrW2 and HfW2 compounds are ductile in nature with respect to the B/G and Cauchy pressure analysis. The phonon dispersion curves, phonon density of states and some thermodynamic properties are computed and discussed exhaustively for considered phases.
Açıklama
Anahtar Kelimeler
Phonon Properties, ZrW2, Laves Phases, HfW2, Mechanical Properties
Kaynak
Philosophical Magazine
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
94
Sayı
13
