Mechanical and dynamical stability of TiAsTe compound from ab initio calculations
Yükleniyor...
Tarih
2015
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
TAYLOR & FRANCIS
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The first-principles calculations are employed to provide a fundamental understanding of the structural features and relative thermodynamical, mechanical and phonon stability of TiAsTe compound. The calculated lattice parameters are in good agreement with available experimental results. We have computed elastic constants, its derived moduli and ratios that characterize mechanical properties for the first time. The calculated elastic constants indicate that these materials are mechanically stable at ambient condition. The minimum thermal conductivities of TiAsTe are calculated using both Clarke's model and Cahill's model. Furthermore, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Young's modulus and shear modulus. Our results suggest strong elastic anisotropy for this compound. Additionally, the phonon spectra and phonon density of states are also obtained and discussed. The full phonon dispersion calculations confirm the dynamic stability of TiAsTe.
Açıklama
Anahtar Kelimeler
Mechanical Properties, Phonon properties, TiAsTe
Kaynak
Philosophical Magazine
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
95
Sayı
21
