Pressure effect on diffusion of carbon at the 85.91100 symmetric tilt grain boundary of α-iron

Md Mijanur Rahman, Fedwa El-Mellouhi, Othmane Bouhali, Charlotte S. Becquart, and Normand Mousseau
Phys. Rev. Materials 5, 043605 – Published 19 April 2021
PDFHTMLExport Citation

Abstract

The diffusion mechanism of carbon in iron plays a vital role in carburization processes, steel fabrication, and metal dusting corrosion. In this paper, using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo algorithm with on-the-fly catalog building that allows to obtain diffusion properties over large time scales taking full account of chemical and elastic effects coupled with an EAM potential, we investigate the effect of pressure on the diffusion properties of carbon in 85.91100 symmetric tilt grain boundaries (GB) of α-iron up to a pressure of 12 kbar at a single temperature of 600 K. We find that, while the effect of pressure can strongly modify the C stability and diffusivity in the GB in ways that depend closely on the local environment and the nature of the deformation, isotropic and uniaxial pressure can lead to opposite and nonmonotonous effects regarding segregation energy and activation barriers. These observations are relevant to understanding of the evolution of heterogeneous materials, where variations of local pressure can alter the carbon diffusion across the material.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
1 More
  • Received 24 December 2020
  • Accepted 1 April 2021

DOI:https://doi.org/10.1103/PhysRevMaterials.5.043605

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Md Mijanur Rahman1,*, Fedwa El-Mellouhi2, Othmane Bouhali3, Charlotte S. Becquart4, and Normand Mousseau1,†

  • 1Département de Physique and Regroupement québécois sur les matériaux de pointe, Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, H3C 3J7 Québec, Canada
  • 2Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 34110, Doha, Qatar
  • 3Texas A&M University at Qatar, Doha, Qatar
  • 4Université de Lille, CNRS, INRAE, Centrale Lille, UMR 8207, UMET, Unité Matériaux et Transformations, F-59000 Lille, France

  • *md.mijanur.rahman@umontreal.ca
  • normand.mousseau@umontreal.ca

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 5, Iss. 4 — April 2021

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review Materials

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×