AB INITIO STUDY OF PHONON DISPERSION AND ELASTIC PROPERTIES OF L1(2) INTERMETALLICS Ti3Al AND Y3Al


Arikan N., Ersen M., Ocak H. Y. , Iyigor A., Candan A., Ugur Ş. , ...More

MODERN PHYSICS LETTERS B, vol.27, no.30, 2013 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 27 Issue: 30
  • Publication Date: 2013
  • Doi Number: 10.1142/s0217984913502242
  • Title of Journal : MODERN PHYSICS LETTERS B

Abstract

In this paper, the structural, elastic and phonon properties of Ti3Al and Y3Al in L1(2)( Cu3Al) phase are studied by performing first- principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first- order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high- symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first- principles linear- response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0-500 K are obtained using the quasi- harmonic model.