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

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.
Authors:
 [1] ;  [2]
  1. South Ural State Univerity, Chelyabinsk, 454080, Russia email=andrey@physics.susu.ac.ru (Russian Federation)
  2. South Ural State Univerity, Chelyabinsk, 454080 (Russian Federation)
Publication Date:
OSTI Identifier:
22488750
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1673; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABUNDANCE; CARBON; CARBON ADDITIONS; CONCENTRATION RATIO; IRON; IRON ALLOYS; LIQUID METALS; MOLECULAR DYNAMICS METHOD