Structural and Thermodynamic Properties of TiCxNyOz Solid Solution: Experimental Study and First-Principles Approaches

Jiusan Xiao, Bo Jiang, Kai Huang, Shuqiang Jiao, Komin Shu

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

A series of TiCxNyOz solid solutions were synthesized via solid-state reaction and XRD patterns exhibited a single phase of FCC structure over the whole concentration range. The structural and thermodynamic properties of TiCxNyOz solid solutions were studied using experimental method and first-principles calculations. The difference between the calculated and experimental lattice parameters could be attributed to the vacancies segregated in TiO part. The fitting formulae for lattice parameters and mixing enthalpies were firstly given for TiCxNyOz solid solution over the whole concentration range. The obtained thermodynamic data for TiCxNyOz solid solution properly explained the reaction sequence of the carbothermal reduction of TiO2, providing theoretical foundation for TiCxNyOz solid solution as a kind of prospective material for consuming anode utilized in USTB titanium electrolysis process.

Original languageEnglish
Pages (from-to)4721-4731
Number of pages11
JournalMetallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume47
Issue number9
DOIs
Publication statusPublished - 2016 Sep 1

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

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