Abstract
In this work ab initio molecular dynamics simulation of liquid Fe–C system was carried out for different carbon concentrations (from 0 to 5wt.% of C). Structures obtained by simulations were subjected to statistical analysis of geometry. The results indicate that short-range order of carbon atoms in liquid changes significantly with C concentration: from carbon solution in iron to cementite-like. It is also shown that nearest neighbors of C atoms at high concentrations form geometry similar to distorted prismatic sites in Fe3C.
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