Icosahedral ordering in liquid iron studied via x-ray scattering and Monte Carlo simulations

• Inui Masanori

• Maruyama Kenji

• Kajihara Yukio

• Nakada Masaru

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.

収録刊行物

• Physical review. Third series. B, Condensed matter and materials physics

  Physical review. Third series. B, Condensed matter and materials physics 80 (18), 180201-1-180201-4, 2009-11

  American Physical Society

詳細情報

• CRID: 1570009752914182400
• NII論文ID: 120006746846
• NII書誌ID: AA11187113
• ISSN: 10980121
• Web Site: http://hdl.handle.net/10191/26953
• Web Site: https://niigata-u.repo.nii.ac.jp/records/2501
• 本文言語コード: en
• データソース種別:
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