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Electronic descriptors for vacancy formation and hydrogen solution in Be-rich intermetallics
https://repo.qst.go.jp/records/2000265
https://repo.qst.go.jp/records/20002652c2e2b3e-85c1-4d5e-8d7a-ab099bcf36d9
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||||||||
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| 公開日 | 2023-08-07 | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | Electronic descriptors for vacancy formation and hydrogen solution in Be-rich intermetallics | |||||||||||||
| 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 |
Keisuke Mukai
× Keisuke Mukai
× Ryuta Kasada
× Jaehwan Kim
× Nakamichi Masaru
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| 抄録 | ||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||
| 内容記述 | The use of an electronic descriptor is a high-throughput approach for predicting the chemical reactivities of various materials that has the potential to significantly facilitate the material design of Be intermetallic neutron multipliers for nuclear fusion applications. However, electronic descriptors for Be intermetallics with the desired properties, including radiation tolerance and reduced hydrogen retention, have been poorly understood. Herein, we perform first-principles calculations on 42 existing binary Be intermetallics to find an effective electronic descriptor. We demonstrate that the occupied Be p band center relative to the Fermi level is a bulk descriptor, correlating with the Be vacancy formation energy; a positive and linear correlation with a coefficient of determination R2 = 0.85 was observed for Be12X (X: transition metal). The upward shift in energy of the occupied Be p states with early or middle transition metals can reduce hydrogen solution energy, which could be attributed to the less filled anti-bonding state of interstitial hydrogen atom. It is confirmed that the bulk descriptor is an experimentally measurable scale, having the strong linearity (R2 = 0.97) with the calculated; therefore, it can accelerate the material development of beryllium intermetallic neutron multipliers. |
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| 書誌情報 |
Acta Materialia 巻 241, p. 118428, 発行日 2022-10 |
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| 出版者 | ||||||||||||||
| 出版者 | Elsevier | |||||||||||||
| ISSN | ||||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||||
| 収録物識別子 | 1359-6454 | |||||||||||||
| DOI | ||||||||||||||
| 識別子タイプ | DOI | |||||||||||||
| 関連識別子 | 10.1016/j.actamat.2022.118428 | |||||||||||||
