Elastic, electronic and thermodynamic properties of Rh3x ( x = Zr, Nb and Ta) intermetallic compounds
[ X ]
Tarih
2014
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
World Scientific Publ Co Pte Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Structural, electronic, elastic and thermodynamic properties of Rh3X ( X = Zr, Nb, Ta) intermetallic compounds are investigated in the framework of density functional theory (DFT). The exchange-correlation (XC) potential is treated with the generalized gradient approximation (GGA) and local density approximation (LDA). The computed ground state properties agree well with the available theoretical and experimental values. The elastic constants are obtained by calculating the total energy versus volume conserving strains using Mehl model. The electronic and bonding properties are discussed from the calculations of band structures (BSs), densities of states and electron charge densities. The volume and bulk modulus at high pressure and temperature are investigated. Additionally, thermodynamic properties such as the heat capacity, thermal expansion and Debye temperature at high pressures and temperatures are also analyzed.
Açıklama
Anahtar Kelimeler
Intermetallics, Electronic Structure, Mechanical Properties, Thermodynamic, Properties, AB Initio Calculations.
Kaynak
International Journal of Modern Physics B
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
28
Sayı
3
