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Lattice dynamical and thermodynamical properties of HfB2and TaB2compounds

Authors
Journal
Computational Materials Science
0927-0256
Publisher
Elsevier
Publication Date
Volume
47
Issue
4
Identifiers
DOI: 10.1016/j.commatsci.2009.11.017
Keywords
  • Ab Initio
  • Lattice Dynamics
  • Thermodynamics Properties
  • Diborides
  • Hfb2
  • Tab2
Disciplines
  • Physics

Abstract

Abstract We have investigated the structural parameters (the lattice constants and bond length) and phonon dispersion relations in XB 2 (X = Hf, Ta) compounds using the first-principles total energy calculations. The generalized gradient approximations are used to model exchange–correlation effects. Our secondary results on the temperature-dependent behavior of thermodynamical properties such as entropy, heat capacity, internal energy, and free energy are also presented for the same compounds. The obtained results are in good agreement with the available experimental and other theoretical data.

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