Molecular-dynamics study of the alpha <-> gamma phase transition in Fe-C

BJ Wang and E Sak-Saracino and N Gunkelmann and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 82, 399-404 (2014).

DOI: 10.1016/j.commatsci.2013.09.069

Using molecular dynamics simulation, we study the austenitic and the martensitic solid-solid phase transformation in the Fe-C system. Random alloys with C contents up to 1 at% are subjected to a heating/cooling cycle. The martensite and austenite phase transition temperatures can be determined from the hysteresis of the system volume with temperature. The martensite temperature decreases with C content, as in experiment. The influence of the C atom position on the phase transformation and the pathways of the transition are analyzed. The transformed austenite phase shows strong twinning. (C) 2013 Elsevier B.V. All rights reserved.

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