Phonon and elastic properties of AlSc and MgSc from first-principles calculations

UĞUR Ş., ARIKAN N., Soyalp F., Ugur G.

COMPUTATIONAL MATERIALS SCIENCE, vol.48, no.4, pp.866-870, 2010 (SCI-Expanded) identifier identifier


First principle calculations of structural, electronic, elastic, and phonon properties of the intermetallic compounds like MgSc and AlSc in the B2 (CsCl) structure are presented in this study, using the pseudo-potential plane waves approach based on the density functional theory, within the generalized gradient approximation. The calculated lattice constants, bulk modulus, and first-order pressure derivative of the bulk modulus are reported for the B2 structure and compared with the earlier experimental and theoretical calculations. The numerical first principles calculation of the elastic constants were used to calculate C(11), C(12) and C(44) for these compounds. The present results concur with the earlier theoretical calculations. Electronic band structures and densities of states have been derived for MgSc and AlSc and subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states. (C) 2010 Elsevier B.V. All rights reserved.