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2012 | 10 | 1 | 197-205
Article title

The structural, elastic and thermodynamic properties of intermetallic compound CeGa2

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Abstracts
EN
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 Grüneisen 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.
Publisher
Journal
Year
Volume
10
Issue
1
Pages
197-205
Physical description
Dates
published
1 - 2 - 2012
online
3 - 12 - 2011
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-011-0012-9
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