TY - JOUR
T1 - Carbon adsorption on and diffusion through the Fe(110) surface and in bulk
T2 - Developing a new strategy for the use of empirical potentials in complex material set-ups
AU - Sahputra, Iwan Halim
AU - Chakrabarty, Aurab
AU - Restrepo, Oscar
AU - Bouhali, Othmane
AU - Mousseau, Normand
AU - Becquart, Charlotte S.
AU - El-Mellouhi, Fedwa
N1 - Publisher Copyright:
© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2017/2/1
Y1 - 2017/2/1
N2 - 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.
AB - 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.
KW - adsorption
KW - carbon
KW - density functional theory
KW - diffusion
KW - embedded atom method
KW - empirical potential
KW - iron
UR - http://www.scopus.com/inward/record.url?scp=85006707362&partnerID=8YFLogxK
U2 - 10.1002/pssb.201600408
DO - 10.1002/pssb.201600408
M3 - Article
AN - SCOPUS:85006707362
SN - 0370-1972
VL - 254
JO - Physica Status Solidi (B): Basic Research
JF - Physica Status Solidi (B): Basic Research
IS - 2
M1 - 1600408
ER -