A Systematic Study on Iron Carbides from First-Principles

In Gee Kim, Gul Rahman, Jae Hoon Jang, You Young Song,
Seung-Woo Seo, H. K. D. H. Bhadeshia, A. J. Freeman and G. B. Olson

The formation enthalpy of a series of Fe-C carbides has been estimated using a first-principles approach. The Fe to C ratio dependence of the formation enthalpy is reasonable, but it is revealed that χ- and η-carbides require an extraordinary environment to be able to form. Furthermore, an addition of substitutional solutes other than Fe and C should promote other carbides with different crystal structures. The analysis suggests further studies to discover the critical concentrations of alloying which stimulate the other carbides to become more stable.

Materials Science Forum 654-656 (2010) 47-50.

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