The structural, elastic and thermodynamic properties of intermetallic compound CeGa2

• Autorzy: Yasemin Çiftci , Kemal Çolakoǧlu , Cansu Çoban , Engin Deligöz
• Języki publikacji: EN

Abstrakty

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.

Słowa kluczowe

EN

phase transition pressure; elastic properties; thermodynamic properties

• Czasopismo: Open Physics
• Rocznik: 2012
• Tom: 10
• Numer: 1
• Strony: 197-205

Daty

wydano

2012-02-01

online

2011-12-03

Twórcy

autor

Yasemin Çiftci

• Department of Physics, Gazi University, Teknik okullar, 06500, Ankara, Turkey,

autor

Kemal Çolakoǧlu

• Department of Physics, Gazi University, Teknik okullar, 06500, Ankara, Turkey

autor

Cansu Çoban

• Department of Physics, Balikesir University, Balikesir, Turkey

autor

Engin Deligöz

• Department of Physics, Aksaray University, 68100, Aksaray, Turkey

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Identyfikatory

DOI

10.2478/s11534-011-0012-9