Icosahedral ordering in liquid iron studied via x-ray scattering and Monte Carlo simulations
Physical Review B Volume 80 Issue 18
published_at 2009-11-05
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| File | |
| Title ( eng ) |
Icosahedral ordering in liquid iron studied via x-ray scattering and Monte Carlo simulations
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| Creator |
Maruyama Kenji
Nakada Masaru
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| Source Title |
Physical Review B
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| Volume | 80 |
| Issue | 18 |
| Abstract |
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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| Keywords |
iron
liquid metals
liquid structure
liquid theory
Melting
Monte Carlo methods
X-ray diffraction
X-ray scattering
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| NDC |
Physics [ 420 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
American Physical Society
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| Date of Issued | 2009-11-05 |
| Rights |
Copyright (c) 2009 American Physical Society.
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| Publish Type | Version of Record |
| Access Rights | open access |
| Source Identifier |
[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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