Mechanical and lattice dynamical properties of the Re2C compound

Özışık H., Deligöz E., Colakoglu K., Surucu G.

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, vol.4, no.12, pp.347-349, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 4 Issue: 12
  • Publication Date: 2010
  • Doi Number: 10.1002/pssr.201004397
  • Journal Name: PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.347-349
  • Keywords: ab initio, Re2C, mechanical properties, phonons, hardness, TOTAL-ENERGY CALCULATIONS, THERMODYNAMICAL PROPERTIES, WAVE
  • Gazi University Affiliated: Yes

Abstract

In this work density functional theory calculations on the shear products. Young modulus, poisssons ratio, hardness, structural mechanical and dynamical properties of Debye temperature and sound develocities of this compound. Re2C without B-type structure are reported. The general Furthermore the band structure phonon disperssion curvesized gadient approximation has been used for modeling and corresponding density of states are computed. The ob-change-correlation effects. We have predicted the latice and results are in good agreement with the available ex-constants bulk modulus bond distances elastic constants permiental and other theoritical data. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim