Structural and lattice dynamical properties of Zintl NaIn and NaTl compounds

Ozisik H. B., Colakoglu K., Surucu G., Ozisik H.

COMPUTATIONAL MATERIALS SCIENCE, cilt.50, sa.3, ss.1070-1076, 2011 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 50 Sayı: 3
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.commatsci.2010.11.003
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1070-1076
  • Anahtar Kelimeler: NaIn, NaTl, Mechanical properties, Lattice dynamical properties, GENERALIZED GRADIENT APPROXIMATION, TOTAL-ENERGY CALCULATIONS, AB-INITIO, ELECTRONIC-STRUCTURE, METALS, ANNOUNCEMENT, CONSTRUCTION, ALLOYS, BINARY, PHASES
  • Gazi Üniversitesi Adresli: Evet

Özet

The first-principles calculations based on the density-functional theory have been performed using both the generalized-gradient approximation (GGA) and the local-density approximation (LDA) to investigate many physical properties of NaIn and NaTl compounds. Specifically, the structural (lattice constant, bulk modulus, pressure derivative of bulk modulus, phase transition pressure (P-t)), mechanical (second-order elastic constants (C-ij), Young's modulus, isotropic shear modulus, Zener anisotropy factor, Poisson's ratio, sound velocities), thermo dynamical (cohesive energy, formation enthalpy, Debye temperature), and the vibrational properties (phonon dispersion curves and one-phonon density of states) are calculated and compared with the available experimental and other theoretical data. Also, we have presented the temperature variations of various thermo dynamical properties such as free energy, internal energy, entropy and heat capacity for the same compounds. (C) 2010 Elsevier B.V. All rights reserved.