Abstract
Low-temperature decomposition of ferrous martensite leads to the formation of alternate C-rich and Fe-rich nanodomains. From experimental results, the Fe-rich domains consist of α-ferrite, while the C-rich domains are often supposed to be the ordered α″-Fe16C2 phase. The aim of our theoretical study was to investigate the thermodynamic and structural parameters of intermediate compounds α″-Fe128Cn, to find the possible composition of the C-rich domains. We used DFT calculations coupled to statistical thermodynamics to build the energy landscape in the Fe-Fe16C2 system. The paper also includes the study of α-Fe|α″-Fe16C2 interfaces to identify the optimal orientation relationship between the two phases.
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