Formation and growth of transition metal carbides in ferrite

R. J. Slooter*, M. H.F. Sluiter, W. G.T. Kranendonk, C. Bos

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Carbide nano-precipitates are commonly used to improve mechanical properties of steel. It has been experimentally observed that TiC, NbC, and VC carbide precipitates initially form as ‘plate-like’ particles oriented in the {1 0 0} planes of the ferrite lattice. These platelets share similarities with Guinier-Preston zones in Al-Cu alloys. The clustering of group IV and V transition metal atoms (M = Ti, Zr, Hf, V, Nb, Ta) in ferrite is studied using density functional theory. It is deduced that the transition metal carbides all form in a similar way. Furthermore, the transition from an initial M–C cluster to a NaCl-structured platelet to a NaCl-structured precipitate is examined through atomistic simulations using Modified Embedded Atom Method potentials. A route is established along which transition metal carbides form and transform into precipitates that possess the Baker-Nutting orientation relation with the ferrite matrix.

Original languageEnglish
Article number113097
Number of pages9
JournalComputational Materials Science
Publication statusPublished - 2024


  • Ab initio
  • Atomistic simulation
  • Ferrite
  • Guinier-Preston zone
  • Nano-precipitate


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