Аннотации:
In this work ab initio molecular dynamics simulation of liquid Fe-C system was carried out for different carbon concentrations (from 0 to 5 wt.% 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 Fe 3C. © 2012 Elsevier B.V. All rights reserved.
