The structural, elastic and thermodynamic properties of intermetallic compound CeGa2
Yükleniyor...
Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Sciendo
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The structural, elastic and thermodynamic characteristics of CeGa2 compound in the AlB2 (space group: P6/mmm) and the omega trigonal (space group: P-3m1) type structures are investigated using the methods of density functional theory within the generalized gradient approximation (GGA). The thermodynamic properties of the considered structures are obtained through the quasi-harmonic Debye model. The results on the basic physical parameters, such as the lattice constant, the bulk modulus, the pressure derivative of bulk modulus, the phase-transition pressure (P (t) ) from P6/mmm to P-3m1 structure, the second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and the isotropic shear modulus are presented. In order to gain further information, the pressure and temperature-dependent behavior of the volume, the bulk modulus, the thermal expansion coefficient, the heat capacity, the entropy, Debye temperature and Gruneisen parameter are also evaluated over a pressure range of 0-6 GPa and a wide temperature range of 0-1800 K. The obtained results are in agreement with the available experimental and the other theoretical values.
Açıklama
Anahtar Kelimeler
Phase Transition Pressure, Elastic Properties, Thermodynamic Properties
Kaynak
Central European Journal of Physics
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
Cilt
10
Sayı
1
