Diffusion mechanisms of C in 100, 110 and 111 Fe surfaces studied using kinetic activation-relaxation technique

Oscar A. Restrepo, Charlotte S. Becquart, Fadwa El-Mellouhi, Othmane Bouhali, Normand Mousseau

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The physics of Fe-C surface interactions is of fundamental importance to phenomena such as corrosion, catalysis, synthesis of graphene, new steels, etc. To better understand this question, we perform an extensive characterization of the energy landscape for carbon diffusion from bulk to surfaces for bcc iron at low C concentration. C diffusion mechanisms over the three main Fe-surfaces – (100), (110) and (111) – are studied computationally using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo algorithm. Migration and adsorption energies on surfaces as well as absorption energies into the subsurfaces are predicted and then compared to density functional theory (DFT) and experiment. The energy landscape along C-diffusion pathways from bulk to surface is constructed allowing a more extensive characterization of the diffusion pathways between surface and subsurface. In particular, effective migration energies from (100), (110) and (111) surfaces, to the bulk octahedral site are found to be around ∼1.6 eV, ∼1.2 eV and ∼1.3 eV respectively suggesting that C insertion into the bulk cannot take place in pure crystalline Fe, irrespective of the exposed surface.

Original languageEnglish
Pages (from-to)303-314
Number of pages12
JournalActa Materialia
Volume136
DOIs
Publication statusPublished - 1 Sep 2017

Fingerprint

Chemical activation
Kinetics
Graphite
Steel
Graphene
Catalysis
Density functional theory
Carbon
Iron
Physics
Corrosion
Crystalline materials
Adsorption
Experiments

Keywords

  • Fe-C
  • KMC
  • MD
  • Migration energy
  • Surface diffusion

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Cite this

Diffusion mechanisms of C in 100, 110 and 111 Fe surfaces studied using kinetic activation-relaxation technique. / Restrepo, Oscar A.; Becquart, Charlotte S.; El-Mellouhi, Fadwa; Bouhali, Othmane; Mousseau, Normand.

In: Acta Materialia, Vol. 136, 01.09.2017, p. 303-314.

Research output: Contribution to journalArticle

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