Selective oxidation of thermoelectric TiNiSn
نویسندگان
چکیده
Multiscale modelling, involving thermodynamic assessment and molecular dynamics based on density functional theory, was employed to unravel oxidation mechanisms pertinent half-Heusler TiNiSn (space group F-43 m), in particular counterintuitive Ni inertness. O2 molecules dissociate chemisorb onto TiNiSn(0 0 1) TiNiSn(1 1 0), which is followed by ingress of O. Both Ti Sn egress, while less mobile. Such diffusion processes yield point defects (vacancies interstitials) give rise binary oxide formation, inert, may be corelated its relatively low mobility. Based the Mulliken analysis thermodynamics at 900 K, formation sequence suggested Ti2O3 → Ti3O5 TiO2 TiO. These data explain experimental observations inertness during TiNiSn.
منابع مشابه
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2021
ISSN: ['1879-0801', '0927-0256']
DOI: https://doi.org/10.1016/j.commatsci.2021.110682