First-Principles Calculations on Structure,Elastic and Thermodynamic Properties of Al2X （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 (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.