Molecular dynamics simulation study of the effect of temperature and grain size on the deformation behavior of polycrystalline cementite

H Ghaffarian and AK Taheri and K Kang and S Ryu, SCRIPTA MATERIALIA, 95, 23-26 (2015).

DOI: 10.1016/j.scriptamat.2014.09.022

Molecular dynamics simulations combined with quantitative atomic displacement analyses were performed to study the deformation behaviors of polycrystalline cementite (Fe3C). At low temperature and large grain size, dislocation glide acts as the preferred deformation mechanism. Due to the limited number of slip systems at low temperature, polycrystalline cementite breaks by forming voids at grain boundaries upon tensile loading. When the temperature rises or the grain size reduces, grain boundary sliding becomes the primary mechanism and plastic deformation is accommodated effectively. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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