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., ...Daha Fazla

MODERN PHYSICS LETTERS B, cilt.27, sa.30, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 27 Sayı: 30
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1142/s0217984913502242
  • Dergi Adı: MODERN PHYSICS LETTERS B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Gazi Üniversitesi Adresli: Evet

Özet

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.