First-Principles Calculations on Structure, Elastic and Thermodynamic Properties of Al(2)X(X=Sc, Y) under Pressure

To understand deeply the structural, elastic and thermodynamic characteristics of Al(2)X(X=Sc, Y) compounds in C15 type (space number 227) Cu(2)Mg structure, we have performed ab-initio density functional theory within the local density approximation (LDA) and the generalized gradient approximation...

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Bibliographic Details
Published in:Journal of materials science & technology 2012-02, Vol.28 (2), p.155-163
Main Authors: Ciftci, Yasemin Oztekin, Colakoglu, Kemal, Deligoz, Engin, Bayhan, Ulku
Format: Article
Language:English
Subjects:
Approximation
Bulk modulus
Elastic constants
Entropy
Mathematical analysis
Mathematical models
Thermal expansion
Thermodynamic properties
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Summary:To understand deeply the structural, elastic and thermodynamic characteristics of Al(2)X(X=Sc, Y) compounds in C15 type (space number 227) Cu(2)Mg structure, we have performed ab-initio density functional theory within the local density approximation (LDA) and the generalized gradient approximation (GGA). The thermodynamic properties of the considered structures are obtained through the quasi-harmonic Debye model. We have presented the results on the basic physical parameters, such as the lattice constant, bulk modulus, pressure derivative of bulk modulus, second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus. In order to gain further information, the pressure- and temperature-dependent behaviour of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature and Griineisen parameter were also evaluated over a pressure range of 0-20 GPa for Al(2)Sc and 0-17 GPa for Al(2)Y compound and a wide temperature range of 0-2000 K for both compounds. The obtained results were compared with the other reported values.
ISSN:1005-0302