The first-principles study on Zr3Al and Sc3Al in L1(2) structure
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The elastic, electronic, and phonon properties of the intermetallic compounds Zr3Al and Sc3Al in the L1(2) structure have been investigated in detail by employing an ab initio pseudopotential method and a linear-response technique within a generalized gradient approximation (GGA) of the density-functional theory (OFT) scheme. The calculated ground-state properties such as lattice constants and bulk modulus agree well with the previous theoretical calculations. The numerical first-principles calculations of the elastic constants have been used to calculate C-11, C-12, and C-44 for Zr3Al and Sc3Al. The electronic band structures of Zr3Al and Sc3Al show that at the Fermi level, a major part of the contribution comes from Zr 4d (Sc 3d) states. The phonon-dispersion curves and phonon total and partial density of states based on the linear-response method have been investigated for both materials. Temperature variations of specific heat capacity in the range of 0-500 K are obtained using the quasi-harmonic model. (C) 2013 Elsevier Ltd. All rights reserved.