Carbon adsorption on and diffusion through the Fe(110) surface and in bulk: Developing a new strategy for the use of empirical potentials in complex material set-ups

Iwan Halim Sahputra, Aurab Chakrabarty, Oscar Restrepo, Othmane Bouhali, Normand Mousseau, Charlotte S. Becquart, Fedwa El-Mellouhi

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Oil and gas infrastructures are submitted to extreme conditions and off-shore rigs and petrochemical installations require expensive high-quality materials to limit damaging failures. Yet, due to a lack of microscopic understanding, most of these materials are developed and selected based on empirical evidence leading to over-qualified infrastructures. Computational efforts are necessary, therefore, to identify the link between atomistic and macroscopic scales and support the development of better targeted materials for this and other energy industry. As a first step towards understanding carburization and metal dusting, we assess the capabilities of an embedded atom method (EAM) empirical force field as well as those of a ReaxFF force field using two different parameter sets to describe carbon diffusion at the surface of Fe, comparing the adsorption and diffusion of carbon into the 110 surface and in bulk of α-iron with equivalent results produced by density functional theory (DFT). The EAM potential has been previously used successfully for bulk Fe–C systems. Our study indicates that preference for C adsorption site, the surface to subsurface diffusion of C atoms and their migration paths over the 110 surface are in good agreement with DFT. The ReaxFF potential is more suited for simulating the hydrocarbon reaction at the surface while the subsequent diffusion to subsurface and bulk is better captured with the EAM potential. This result opens the door to a new approach for using empirical potentials in the study of complex material set-ups.

Original languageEnglish
Article number1600408
JournalPhysica Status Solidi (B) Basic Research
Volume254
Issue number2
DOIs
Publication statusPublished - 1 Feb 2017

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Keywords

  • adsorption
  • carbon
  • density functional theory
  • diffusion
  • embedded atom method
  • empirical potential
  • iron

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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