| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Theoretical Investigations of the Physical Properties of Cd1?xCaxO Ternary Alloys |
| S. Labidi**, A. Lakel, M. Labidi, R. Bensalem |
Department of Physics, Faculty of Sciences, Badji Mokhtar University, P. O. Box 12, 23000 Annaba, Algeria
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| Cite this article: |
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S. Labidi, A. Lakel, M. Labidi et al 2014 Chin. Phys. Lett. 31 046104 |
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Abstract The structural, electronic and thermodynamic properties of Cd1?xCaxO ternary alloys are calculated using the first principles calculations performed within the framework of density functional theory. The exchange correlation potential for structural properties is calculated by the standard generalized gradient approximation (GGA) of Perdew et al., while for the electronic properties, the modified Becke-Johnson (MBJ) scheme is also applied. A deviation of the lattice constants from Vegard's law and bulk modulus from linear concentration dependence (LCD) are observed for the alloys. In addition, the thermodynamic stability of the alloys is investigated by calculating the critical temperatures of alloys.
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Received: 09 December 2013
Published: 25 March 2014
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| PACS: |
61.66.Dk
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(Alloys )
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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