A molecular-dynamics study on carbon diffusion in face-centered cubic iron
TA Timmerscheidt and J von Appen and R Dronskowski, COMPUTATIONAL MATERIALS SCIENCE, 91, 235-239 (2014).
Molecular-dynamics calculations targeted at the diffusion of carbon in gamma-iron were performed using the Modified Embedded Atom Method (MEAM) interatomic potential by Lee. The diffusion coefficients were calculated at different temperatures and carbon concentrations. A temperature- dependence of the diffusion coefficient according to the Arrhenius law was assumed. By doing so, activation energies as well as pre-exponential factors for different carbon concentrations were derived from the diffusion coefficients and compared to experimental values. Good agreement was reached for the activation energies while the calculated pre-exponential factors differ from experimental values. (C) 2014 Elsevier B.V. All rights reserved.
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