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Modelling and simulation of carbides in alpha-Fe alloys from first principles : alloying elements, diffusion and nucleation

  • Buggenhoudt, Océane
Publication Date
Dec 17, 2021
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Low alloys steels are mainly made of iron and carbon, with additional alloying elements in low quantities. In these materials, secondary phases enriched in carbon -namely carbides- can appear. The formation of carbides can drastically change mechanical properties of steels. It may for example promote the appearance of cracks. In particular, the presence of carbides in ferritic steels used in the nuclear industry can raise some safety concerns. Cementite (Fe₃C) and the Mo₂C molybdenum carbide are two very common carbides in steels. The goal of this thesis is to investigate properties of these two carbides via modelling and computer simulations. Various methods are useful to investigate atomic-scale properties that are difficult to access experimentally. This way, we studied carbon diffusion in cementite and compared with indirect experimental data. We also quantified effects of alloying elements on cementite and Mo₂C properties. Comparisons are made with experimental data available at this time. In addition, we developed a modelling approach in order to investigate the precipitation of cementite.

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