Voronoi analysis of the short–range atomic structure in iron and iron–carbon melts

Journal Article · Mon Aug 17 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4928266· OSTI ID:22488750

Sobolev, Andrey ^[1]; Mirzoev, Alexander ^[2]

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1. South Ural State Univerity, Chelyabinsk, 454080, Russia email=[e-mail] (Russian Federation)
2. South Ural State Univerity, Chelyabinsk, 454080 (Russian Federation)

In this work, we simulated the atomic structure of liquid iron and iron–carbon alloys by means of ab initio molecular dynamics. Voronoi analysis was used to highlight changes in the close environments of Fe atoms as carbon concentration in the melt increases. We have found, that even high concentrations of carbon do not affect short–range atomic order of iron atoms — it remains effectively the same as in pure iron melts.

• OSTI ID: 22488750
• Journal Information: AIP Conference Proceedings, Vol. 1673, Issue 1; Conference: LAM-15: 15. international conference on liquid and amorphous metals, Beijing (China), 15-20 Sep 2013; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABUNDANCE
CARBON
CARBON ADDITIONS
CONCENTRATION RATIO
IRON
IRON ALLOYS
LIQUID METALS
MOLECULAR DYNAMICS METHOD