Icosahedral ordering in liquid iron studied via x-ray scattering and Monte Carlo simulations
Physical Review B 80 巻 18 号
2009-11-05 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
Icosahedral ordering in liquid iron studied via x-ray scattering and Monte Carlo simulations
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| 作成者 |
Maruyama Kenji
Nakada Masaru
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| 収録物名 |
Physical Review B
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| 巻 | 80 |
| 号 | 18 |
| 抄録 |
X-ray diffraction measurements were carried out for liquid iron near the melting temperature and atomic configurations were constructed from the structure factor S(Q) obtained, by reverse Monte Carlo modeling and Monte Carlo simulation with the effective pair potential deduced by the inverse method. The bond-orientational order parameter W-6 calculated from the atomic configurations obtained from both simulations indicates a pronounced icosahedral ordering, and the fraction of nearly icosahedral configurations is estimated to be approximately 14% in liquid iron. These experimentally obtained results seem consistent with recent results of ab initio molecular-dynamics simulation for liquid iron [P. Ganesh and M. Widom, Phys. Rev. B 77, 014205 (2008)].
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| 著者キーワード |
iron
liquid metals
liquid structure
liquid theory
Melting
Monte Carlo methods
X-ray diffraction
X-ray scattering
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| NDC分類 |
物理学 [ 420 ]
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| 言語 |
英語
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| 資源タイプ | 学術雑誌論文 |
| 出版者 |
American Physical Society
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| 発行日 | 2009-11-05 |
| 権利情報 |
Copyright (c) 2009 American Physical Society.
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| 出版タイプ | Version of Record（出版社版。早期公開を含む） |
| アクセス権 | オープンアクセス |
| 収録物識別子 |
[ISSN] 1098-0121
[DOI] 10.1103/PhysRevB.80.180201
[NCID] AA11187113
[DOI] http://dx.doi.org/10.1103/PhysRevB.80.180201
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