Diffusion properties of Fe-C systems studied by using kinetic activation-relaxation technique
OA Restrepo and N Mousseau and F El-Mellouhi and O Bouhali and M Trochet and CS Becquart, COMPUTATIONAL MATERIALS SCIENCE, 112, 96-106 (2016).
Diffusion of carbon in iron is associated with processes such as carburization and the production of steels. In this work, the kinetic activation-relaxation technique (k-ART) - an off-lattice self-learning kinetic Monte Carlo (KMC) algorithm - is used to study this phenomenon over long time scales. Coupling the open-ended ART nouveau technique to generate on-the-fly activated events and NAUTY, a topological classification for cataloging, k-ART reaches timescales that range from microseconds to seconds while fully taking into account long-range elastic effects and complex events, characterizing in details the energy landscape in a way that cannot be done with standard molecular dynamics (MD) or KMC. The diffusion mechanisms and pathways for one to four carbon interstitials, and a single vacancy coupled with one to several carbons are studied. In bulk Fe, k-ART predicts correctly the 0.815 eV barrier for a single C-interstitial as well as the stressed induced energy-barrier distribution around this value for 2 and 4 C interstitials. For vacancy-carbon complex, simulations recover the DFT- predicted ground state. K-ART also identifies a trapping mechanism for the vacancy through the formation of a dynamical complex, involving C and neighboring Fe atoms, characterized by hops over barriers ranging from similar to 0.41 to similar to 0.72 eV that correspond, at room temperature, to trapping time of hours. At high temperatures, this complex can be broken by crossing a 1.5 eV barrier, leading to a state similar to 0.8 eV higher than the ground state, allowing diffusion of the vacancy. A less stable complex is formed when a second C is added, characterized by a large number of bound excited states that occupy two cells. It can be broken into a V-C complex and a single free C through a 1.11 eV barrier. (C) 2015 Elsevier B.V. All rights reserved.
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