# Predicting carbon diffusion in cementite from first principles

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Abstract : Combining first principles calculations with recently-developed statistical physics tools, we determine carbon diffusion mechanisms and the resulting diffusion coeffcients in pure-Fe and weakly alloyed $M_3$C cementites. The predicted coefficients in Fe3C are in good agreement with experimental measurements of carburization rate in ferritic steels. In our proposed diffusion mechanisms, C migrates by jumps between interstitial sites rather than via the C Frenkel pair mechanism, as proposed by previous studies based on semi-empirical simulations. In the alloyed cementites, the C diffusion can be slowed down due to the presence of Mn solutes up to 500 K, while it is mostly unaffected by the addition of Mo or Cr solutes.
Document type :
Journal articles

https://hal-cea.archives-ouvertes.fr/cea-03350631
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Submitted on : Tuesday, September 21, 2021 - 2:38:34 PM
Last modification on : Thursday, March 3, 2022 - 1:16:05 PM
Long-term archiving on: : Wednesday, December 22, 2021 - 7:03:43 PM

### File

PhysRevMaterials.5.063401.pdf
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### Citation

Océane Buggenhoudt, Thomas Schuler, Chu Chun Fu, Jean-Luc Bechade. Predicting carbon diffusion in cementite from first principles. Physical Review Materials, American Physical Society, 2021, 5, pp.063401. ⟨10.1103/PhysRevMaterials.5.063401⟩. ⟨cea-03350631⟩

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