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, G. B. Olson

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Citations (Scopus)


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.

Original languageEnglish
Title of host publicationPRICM7
PublisherTrans Tech Publications Ltd
Number of pages4
ISBN (Print)0878492550, 9780878492558
Publication statusPublished - Jan 1 2010
Event7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7 - Cairns, QLD, Australia
Duration: Aug 2 2010Aug 6 2010

Publication series

NameMaterials Science Forum
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752


Other7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7
CityCairns, QLD


  • Carbides
  • First-principles calculations
  • Steel
  • Thermodynamics

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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  • Cite this

    Kim, I. G., Rahman, G., Jang, J. H., Song, Y. Y., Seo, S. W., Bhadeshia, H. K. D. H., Freeman, A. J., & Olson, G. B. (2010). A systematic study on iron carbides from first-principles. In PRICM7 (pp. 47-50). (Materials Science Forum; Vol. 654-656). Trans Tech Publications Ltd. https://doi.org/10.4028/www.scientific.net/MSF.654-656.47