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Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
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Updated! Potentials that share interactions are now listed as related models.
2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C
Citation: H.-K. Kim, W.-S. Jung, and B.-J. Lee (2010), "Modified embedded-atom method interatomic potentials for the Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems",
Journal of Materials Research,
25(7), 1288-1297. DOI:
10.1557/jmr.2010.0182.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems have been developed based on the previously developed MEAM potentials for lower order systems. The potentials reproduce various fundamental physical properties (structural properties, elastic properties, thermal properties, and surface properties) of NbC and NbN, and interfacial energy between bcc Fe and NbC or NbN, in generally good agreement with higher-level calculations or experimental information. The applicability of the present potentials to atomic-level investigations to the precipitation behavior of complex-carbonitrides (Nb,Ti)(C,N) as well as NbC and NbN, and their effects on the mechanical properties of steels are also discussed.
See Computed PropertiesNotes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
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Date Created: October 5, 2010 | Last updated: December 14, 2023