Сорбция кислорода в сплаве Ti3Al
Sorption of oxygen atom in the bulk alloy as well as on the stoichiometric (0001) surface of TisAl alloy are investigated by the projector augmented wave method within the generalized gradient approximation for the exchange correlation functional. The preferable sites for oxygen sorption were determ...
| Published in: | Перспективы развития фундаментальных наук. Т. 1 : сборник научных трудов XIII Международной конференции студентов, аспирантов и молодых ученых, Россия, Томск, 26-29 апреля 2016 г. Т. 1 : Физика. С. 148-150 |
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| Main Author: | |
| Other Authors: | , |
| Format: | Book Chapter |
| Language: | Russian |
| Subjects: | |
| Online Access: | http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000724086 |
| Summary: | Sorption of oxygen atom in the bulk alloy as well as on the stoichiometric (0001) surface of TisAl alloy are investigated by the projector augmented wave method within the generalized gradient approximation for the exchange correlation functional. The preferable sites for oxygen sorption were determined. In the bulk alloy oxygen prefers to be absorbed in octahedral site formed by six Ti atoms. The Hl-position in the center of Ti triangle and above Ti subsurface atom demonstrates the highest adsorption energy of O atom on (0001) surface. It was shown that oxygen prefers the Ti-rich environments on the surface and in bulk alloy. |
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| Bibliography: | Библиогр.: 7 назв. |
| ISBN: | 9785438706526 9785438706519 |