Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study

D. O. Poletaev, D. A. Aksyonov, Dat Duy Vo, A. G. Lipnitskii

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

The saturation solubility of hydrogen with respect to titanium hydrides, and the concentration of H-vacancy complexes in α-Ti are predicted on the basis of a thermodynamic model and ab initio calculated free energies. The presence of hydrogen increases the vacancy complex concentration by several orders of magnitude, with most of these complexes containing three H atoms. We show also that the solubility of hydrogen within the titanium is strongly influenced by the temperature-dependent free energy terms, and that by including these terms in the thermodynamic model it is possible to obtain good agreement with experiment.

Original languageEnglish
Pages (from-to)199-208
Number of pages10
JournalComputational Materials Science
Volume114
DOIs
Publication statusPublished - Mar 2016
Externally publishedYes

Keywords

  • First-principles calculations
  • Hydrogen solubility
  • TiH hydrides
  • Titanium

Fingerprint

Dive into the research topics of 'Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study'. Together they form a unique fingerprint.

Cite this