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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

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/2237/0002001916
d0232dfe-8abd-47e6-8907-05e8b3befb8c
名前 / ファイル ライセンス アクション
PhysRevMaterials_5_065406.pdf PhysRevMaterials_5_065406.pdf (1 MB)
Item type itemtype_ver1(1)
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

en Kimizuka, Hajime

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Shiga, Motoyuki

× Shiga, Motoyuki

en 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resource http://purl.org/coar/resource_type/c_6501
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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