Carbon diffusion in cementite: a molecular dynamics study

In this paper, carbon diffusion in cementite is studied by molecular dynamics simulation. An assumption that carbon-carbon interaction occurs only indirectly via neighbouring iron atoms is used. An interstitial mechanism of carbon diffusion in cementite is revealed. The principal tracer diffusion coefficients and activation parameters of carbon diffusion in cementite are calculated for the temperature range 1223-1373 K and compared with the available published experimental data.