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Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation : A comparison to liquid Pb

https://hiroshima.repo.nii.ac.jp/records/2008221
https://hiroshima.repo.nii.ac.jp/records/2008221
7c1bfe9b-ee3e-46fd-b103-5a95b8bfc871
名前 / ファイル ライセンス アクション
PhysRevB_67_064201.pdf PhysRevB_67_064201.pdf (156.0 KB)
Item type デフォルトアイテムタイプ_(フル)(1)
公開日 2023-03-18
タイトル
タイトル Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation : A comparison to liquid Pb
言語 en
作成者 Itami, Toshio

× Itami, Toshio

en Itami, Toshio

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Munejiri, Shuji

× Munejiri, Shuji

en Munejiri, Shuji

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Masaki, Tadahiko

× Masaki, Tadahiko

en Masaki, Tadahiko

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Aoki, Hirokatsu

× Aoki, Hirokatsu

en Aoki, Hirokatsu

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Ishii, Yasushi

× Ishii, Yasushi

en Ishii, Yasushi

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Kamiyama, Takashi

× Kamiyama, Takashi

en Kamiyama, Takashi

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Senda, Yasuhiro

× Senda, Yasuhiro

en Senda, Yasuhiro

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Shimojo, Fuyuki

× Shimojo, Fuyuki

en Shimojo, Fuyuki

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Hoshino, Kozo

× Hoshino, Kozo

en Hoshino, Kozo

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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
権利情報
権利情報 Copyright (c) 2003 American Physical Society.
内容記述
内容記述 The structure of liquid Sn was studied by neutron scattering experiments in the widest temperature range that was ever performed. Though, on increasing temperature, the existence of the shoulder in the structure factor, S(Q), becomes less clear in the change of the overall shape of the S(Q), the structure related to this shoulder seems to be present even at 1873 K. The first-principle molecular-dynamics ~FPMD! simulation was performed for the first time for liquid Sn by using the cell size of 64 particles. The calculated results well reproduced S(Q) obtained by the neutron experiments. The angle distribution, g(3)(u ,rc), was evaluated for the angle between vectors from centered atom to other two atoms in spheres of cutoff radii rc's. The g(3)(u ,rc) shows that, with the decrease of rc from 0.4 to 0.3 nm, a rather sharp peak around 60 ° disappears and only a broad peak around 100 ° remains; the former peak may be derived from the feature of the closely packed structures and the latter one is close to the tetrahedral angle of 109 °. In addition, the coordination number, n, of liquid Sn counted within the sphere of rc=0.3 nm is found to be 2–3 and does not change with the increase of temperature even up to 1873 K. These facts indicate that at least the fragment of the tetrahedral unit may be essentially kept even at 1873 K for liquid Sn. For comparison, the FPMD simulation was performed for the first time also for liquid Pb. No sign of the existence of the tetrahedral structure was observed for liquid Pb. Unfortunately, the self-diffusion coefficients, D's, obtained from this FPMD for liquid Sn do not agree with those obtained by the microgravity experiments though the structure factors, S(Q)'s, are well reproduced. To remove the limitation of the small cell size of the FPMD, the classical molecular-dynamics simulations with a cell size of 2197 particles were performed by incorporating the present experimental structural information of liquid Sn. Obtained D's are in good agreement with the microgravit
言語 en
出版者
出版者 American Physical Society
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
識別子タイプ DOI
関連識別子 10.1103/PhysRevB.67.064201
関連情報
識別子タイプ DOI
関連識別子 http://dx.doi.org/10.1103/PhysRevB.67.064201
収録物識別子
収録物識別子タイプ ISSN
収録物識別子 1098-0121
収録物識別子
収録物識別子タイプ NCID
収録物識別子 AA11187113
書誌情報 Physical Review B - Condensed Matter and Materials Physics
Physical Review B - Condensed Matter and Materials Physics

巻 67, 号 6, 発行日 2003-02-10
旧ID 18641
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