Öztekin Çiftçi, YaseminÇolakoglu, KemalDeligöz, EnginBayhan, Ülkü13.07.20192019-07-1613.07.20192019-07-1620121005-0302https://dx.doi.org/10.1016/S1005-0302(12)60036-Xhttps://hdl.handle.net/20.500.12451/2760To understand deeply the structural, elastic and thermodynamic characteristics of Al 2X (X = Sc, Y) compounds in C15 type (space number 227) Cu 2Mg 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 Grüneisen parameter were also evaluated over a pressure range of 0-20 GPa for Al 2Sc and 0-17 GPa for Al 2Y compound and a wide temperature range of 0-2000 K for both compounds. The obtained results were compared with the other reported values. © 2012 The Chinese Society for Metals.eninfo:eu-repo/semantics/closedAccessAb-initio CalculationElastic PropertiesInter Metallic CompoundsThermodynamic PropertiesArticle28215516310.1016/S1005-0302(12)60036-XQ1N/A