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Icosahedral ordering in liquid iron studied via x-ray scattering and Monte Carlo simulations
Icosahedral ordering in liquid iron studied via x-ray scattering and Monte Carlo simulations
Inui, Masanori
37489
Maruyama, Kenji
37490
Kajihara, Yukio
37491
Nakada, Masaru
37492
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.
journal article
American Physical Society
2009-11
application/pdf
Physical review. Third series. B, Condensed matter and materials physics
18
80
180201-1
180201-4
Physical review. Third series. B, Condensed matter and materials physics
AA11187113
10980121
https://niigata-u.repo.nii.ac.jp/record/2501/files/80_18_180201.pdf
eng
info:doi/10.1103/PhysRevB.80.180201
Copyright(C) 2009 The American Physical Society