First-Principles Calculations on Structure, Elastic and Thermodynamic Properties of Al2X (X=Sc, Y) under Pressure

Abstract

Abstract: To understand deeply the structural, elastic and thermodynamic characteristics of Al₂X (X= Sc, Y) compounds in C15 type (space number 227) Cu₂Mg 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 Gruneisen parameter were also evaluated over a pressure range of 0-20 GPa for Al2Sc and 0-17 GPa for Al₂Y compound and a wide temperature range of 0-2000 K for both compounds. The obtained results were compared with the other reported values.

Key words: Inter metallic compounds, Ab-initio calculation, Elastic properties, Thermodynamic properties

Yasemin Oztekin Ciftci, Kemal Colakoglu, Engin Deligoz, Ulku Bayhan. First-Principles Calculations on Structure, Elastic and Thermodynamic Properties of Al₂X (X=Sc, Y) under Pressure[J]. J Mater Sci Technol, 2012, 28(2): 155-163.

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First-Principles Calculations on Structure, Elastic and Thermodynamic Properties of Al₂X (X=Sc, Y) under Pressure

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