A1 Refereed original research article in a scientific journal
Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces
Authors: Kuopanportti Pekko, Ropo Matti, Holmberg Daniel, Levämäki Henrik, Kokko Kalevi, Granroth Sari, Kuronen Antti
Publisher: ELSEVIER
Publication year: 2022
Journal: Computational Materials Science
Journal name in source: COMPUTATIONAL MATERIALS SCIENCE
Journal acronym: COMP MATER SCI
Article number: 110840
Volume: 203
Number of pages: 10
ISSN: 0927-0256
DOI: https://doi.org/10.1016/j.commatsci.2021.110840
Self-archived copy’s web address: https://research.utu.fi/converis/portal/detail/Publication/174739839
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous potential models, which have been designed for bulk Fe-Cr, we extend our potential fitting database to include not only conventional bulk properties but also surface-segregation energies of Cr in bcc Fe. In terms of reproducing our DFT results for the bulk properties, the new potential is found to be superior to the previously developed Tersoff potential and competitive with the concentration-dependent and two-band embedded-atom-method potentials. For Cr segregation toward the (100) surface of an Fe-Cr alloy, only the new potential agrees with our DFT calculations in predicting preferential segregation of Cr to the topmost surface layer, instead of the second layer preferred by the other potentials. We expect this rectification to foster future research, e.g., on the mechanisms of corrosion resistance of stainless steels at the atomic level.
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