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Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ab initio path integral simulations
http://hdl.handle.net/2237/0002001916
http://hdl.handle.net/2237/0002001916d0232dfe-8abd-47e6-8907-05e8b3befb8c
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PhysRevMaterials_5_065406.pdf (1 MB)
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| Item type | itemtype_ver1(1) | |||||||||
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| 公開日 | 2022-01-13 | |||||||||
| タイトル | ||||||||||
| タイトル | Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ab initio path integral simulations | |||||||||
| 言語 | en | |||||||||
| 著者 |
Kimizuka, Hajime
× Kimizuka, Hajime
× Shiga, Motoyuki
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| アクセス権 | ||||||||||
| アクセス権 | open access | |||||||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||||||
| 権利 | ||||||||||
| 言語 | en | |||||||||
| 権利情報 | © 2021 American Physical Society | |||||||||
| 内容記述 | ||||||||||
| 内容記述タイプ | Abstract | |||||||||
| 内容記述 | Nuclear quantum effects (NQEs) are highly important for understanding a host of kinetic processes that occur with the participation of H (e.g., H adsorption, diffusion, permeation, and trapping in materials). In this paper, ab initio path integral molecular dynamics simulations were used to investigate NQEs on the lattice diffusion of H in common face-centered cubic (fcc) metals such as Al, Ag, and Cu over a wide temperature range of 75–1200 K (75–900 K for Al). We determined that the dependence of H diffusivities on temperature in Ag and Cu has a “reversed-S” shape on Arrhenius plots, as confirmed for fcc Pd in our recent study [H. Kimizuka et al., Phys. Rev. B 100, 024104 (2019)]. This result illustrates that the phenomenon is common in many fcc metals in which H atoms prefer to occupy octahedral sites. On the other hand, in the case of Al, in which H atoms prefer to occupy tetrahedral sites, the dependence of H diffusivities on temperature exhibits a familiar “C” shape. Such counterintuitive behavior is ascribed to differences in the dependence on temperature of the activation barriers for H migration between both types of fcc metals; this is due to the NQEs involving a competition between deceleration of H migration, which becomes effective at high temperatures because of zero-point vibrations, and acceleration of H migration, which becomes effective at low temperatures because of quantum tunneling. The dominance of the two mechanisms is determined by the coupling of the NQEs and the site preference of H depending on the metal. This finding has important implications for the interpretation of kinetic processes involving the crossover from classical to quantum behavior of H atoms jumping between different types of interstitial sites. | |||||||||
| 言語 | en | |||||||||
| 出版者 | ||||||||||
| 出版者 | American Physical Society | |||||||||
| 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 | |||||||||
| 出版タイプ | ||||||||||
| 出版タイプ | VoR | |||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||
| 関連情報 | ||||||||||
| 関連タイプ | isVersionOf | |||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | https://doi.org/10.1103/PhysRevMaterials.5.065406 | |||||||||
| 収録物識別子 | ||||||||||
| 収録物識別子タイプ | EISSN | |||||||||
| 収録物識別子 | 2475-9953 | |||||||||
| 書誌情報 |
en : Physical Review Materials 巻 5, p. 065406, 発行日 2021-06-25 |
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