Влияние концентрации водорода на связь водород-металл в твёрдых растворах Zr-H и Cr-H
| Parent link: | Курзина, И. А. (химик ; 1972-). Перспективы развития фундаментальных наук=Prospects of Fundamental Sciences Development: сборник научных трудов XX Международной конференции студентов, аспирантов и молодых ученых, г. Томск, 25-28 апреля 2023 г..— .— Томск: Изд-во ТПУ, 2023 Т. 1 : Физика.— 2023.— С. 117-119 |
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| Summary: | Заглавие с экрана In the present study, we performed an ab initio study of the Zr-H and Cr-H solid solutions to reveal the effects of hydrogen concentration on hydrogen-metal bonding. Hydrogen binding energy, lattice parameters and electron density distribution were calculated by the pseudopotential method performed in ABINIT package. The instability of Cr16H and Cr32H solid solutions was shown based on negative value of hydrogen binding energy. The decrease of hydrogen solution energy with increase of it’s concentration in chromium was also pointed out. The presence of H-Zr chemical bonding is also shown Текстовый файл |
| Language: | Russian |
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2023
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| Online Access: | http://earchive.tpu.ru/handle/11683/80787 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=672310 |