Theoretical investigations on vibrational properties and thermal conductivities of ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge)
Yükleniyor...
Dosyalar
Tarih
2016
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
We have performed density functional calculations of the vibrational and thermodynamic properties of the ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge). The direct method is used to calculate the phonon dispersion relation and phonon density of states for these compounds as well as their infrared and Raman active mode frequencies for the first time. Their dynamical stability is confirmed by phonon spectra. The lattice thermal conductivities of these compounds have been calculated from third-order force constants and plotted as a function of temperature. We have also evaluated the high temperature thermal conductivity by means of the Clarke's model and Cahill's model. Some selected thermodynamical properties, e.g. Gibbs free energy, entropy and heat capacity at constant volume are predicted theoretically and discussed. We have showed the relationships between thermodynamical properties and temperature.
Açıklama
Anahtar Kelimeler
Lattice Dynamical Properties, Thermodynamical Properties, Thermal Conductivity
Kaynak
Philosophical Magazine
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
96
Sayı
16
