First-principles studies of the structural, elastic, and lattice dynamical properties of ZrMo2 and HfMo2

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Küçük Resim

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

Künye