Density functional study of the mechanical and phonon properties of Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds

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Küçük Resim

Tarih

2014

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Elsevıer Scı Ltd

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

By means of first principles calculations, we have studied the structural, elastic, and phonon properties of the Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds in cubic structure. The elastic constants of these compounds are calculated, then bulk modulus, shear modulus, Young's modulus, Possion's ratio, Debye temperature, hardness, and anisotropy value of polycrystalline aggregates are derived and relevant mechanical properties are compared with the available theoretical ones. Furthermore, the phonon dispersion curves, mode Gruneisen parameters, and thermo-dynamical properties such as free energy, entropy and heat capacity are computed and the obtained results are discussed in detail. (C) 2014 Elsevier Ltd. All rights reserved.

Açıklama

Anahtar Kelimeler

Aluminides, Miscellaneous, Ab-initio Calculations, Mechanical Properties,Theory, Physical Properties, Miscellaneous

Kaynak

Intermetallıcs

WoS Q Değeri

N/A

Scopus Q Değeri

Q1

Cilt

50

Sayı

Künye