| アイテムタイプ |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2025-09-04 |
| タイトル |
|
|
タイトル |
Determination of binding energy of hydrogen atom to vacancy–carbon complexes in α-iron under uniaxial compressive and hydrostatic strains using density functional theory calculations |
|
言語 |
en |
| 言語 |
|
|
言語 |
eng |
| 資源タイプ |
|
|
資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
|
資源タイプ |
journal article |
| 著者 |
Koichi Sato
Takatoshi Taniguchi
Daiji Kato
Amon Ikubo
Hirotomo Iwakiri
Yoshiyuki Watanabe
Takashi Nozawa
|
| 抄録 |
|
|
内容記述タイプ |
Abstract |
|
内容記述 |
Elastic strain (change in atomic distance) is observed in dislocation cores and coherent interfaces in industrial materials. To better understand the interaction between defects and gas atoms under elastic strain, density functional theory calculations are performed in this study for obtaining the solution energies of hydrogen and carbon and the binding energy of a hydrogen atom to vacancy–carbon complexes under uniaxial compressive and hydrostatic strains (results under uniaxial tensile strains have already been reported). The solution energies of the hydrogen and carbon atoms increase with uniaxial and hydrostatic compressive strains and decrease with hydrostatic tensile strain. The binding energy of a hydrogen atom to vacancies or vacancy–carbon complexes increases with increasing uniaxial and hydrostatic compressive strains and decreases with increasing hydrostatic tensile strain. The binding energy of a hydrogen atom to vacancy–carbon complexes decreases with an increasing uniaxial tensile strain, which does not correspond to the results of a previous study. Further, the elastic dipole tensor is compared with the change in the formation energy of vacancies or vacancy–carbon–hydrogen complexes. The number of hydrogen atoms trapped in the vacancies tend to change based on hydrogen concentration. This study is useful for estimating hydrogen retention in fractured tips under a hydrogen atmosphere. |
| 書誌情報 |
Philosophical Magazine
p. 1-20,
発行日 2025-09
|
| DOI |
|
|
|
識別子タイプ |
DOI |
|
|
関連識別子 |
10.1080/14786435.2025.2548874 |
