Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds
Yükleniyor...
Dosyalar
Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The structural, mechanical, and phonon properties of NbRuB, TaRuB, and NbOsB compounds with orthorhombic space groups Pmma (No. 51) and Pbam (No. 55) are investigated by using first-principles calculations. The elastic constants and moduli, Debye temperature, Poisson's ration, Pugh's ratio, elastic anisotropy factors, and minimum thermal conductivities have been predicted to understand the mechanical behavior of these ternary compounds. The mechanical anisotropy is discussed via several anisotropy indices and two-dimensional (2D) surface constructions. We observe that all compounds ought to be classified as ductile materials and exhibit elastically anisotropy. Their mechanical and dynamical stability is confirmed via the calculated elastic constants and phonon dispersion curves, respectively. This work should provide a useful guide for designing ternary boride materials that have excellent thermoelectric performance.
Açıklama
Anahtar Kelimeler
NbRuB, NbOsB, TaRuB, Mechanical Properties, Phonon Properties, Minimum Thermal Conductivity
Kaynak
Philosophical Magazine
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
99
Sayı
3
