Structural and elastic properties of TiCxN1- x, TiCxO1-x, TiOxN 1-x solid solutions from first-principles calculations

Jiusan Xiao, Bo Jiang, Kai Huang, Hongmin Zhu

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

The structural, electronic and elastic properties of TiCxN 1-x, TiCxO1-x and TiOxN1-x alloys have been investigated by using the plane-wave pseudopotential method within the density function theory. The present lattice parameters and bulk modulus of TiCxN 1-x alloys generally follow the Vegard's law. The elastic properties of TiCxN1-x alloys presented as a function of concentration reveal the anisotropy and ductility. The prediction of elastic properties for TiOxN1-x alloys has been presented due to the consistency between the calculated results and the experimental results for TiCxN1-x and TiC xO1-x alloys. The partial density of states (PDOS) and total density of states (DOS) for the binary and ternary compounds have been obtained, and the metallic behavior of these alloys has been confirmed by the analysis of DOS.

Original languageEnglish
Pages (from-to)86-91
Number of pages6
JournalComputational Materials Science
Volume88
DOIs
Publication statusPublished - 2014 Jun 1
Externally publishedYes

Keywords

  • Elastic properties
  • First-principles calculations
  • Titanium carbonitrides
  • Titanium oxycarbides
  • Titanium oxynitrides

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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