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
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© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 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.
author list (cited authors)
Sahputra, I. H., Chakrabarty, A., Restrepo, O., Bouhali, O., Mousseau, N., Becquart, C. S., & El‐Mellouhi, F.