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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 Gru¨neisen 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.
To understand deeply that 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, 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 behavior of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature and Gru¨neisen 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 temperatur The range of 0-2000 K for both compounds. The resulting results were compared with the other reported values.