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

Результат исследований: Вклад в журналСтатьярецензирование

13 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаАнглийский
Страницы (с-по)199-208
Число страниц10
ЖурналComputational Materials Science
Том114
DOI
СостояниеОпубликовано - мар. 2016
Опубликовано для внешнего пользованияДа

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