Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low

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Authors

LEJČEK Pavel ŠOB Mojmír PAIDAR Václav VÍTEK Václav

Year of publication 2013
Type Article in Periodical
Magazine / Source Scripta Materialia
MU Faculty or unit

Central European Institute of Technology

Citation
Web http://www.researchgate.net/publication/257542993_Why_calculated_energies_of_grain_boundary_segregation_are_unreliable_when_segregant_solubility_is_low
Doi http://dx.doi.org/10.1016/j.scriptamat.2012.11.019
Field Solid matter physics and magnetism
Keywords Interface segregation; Grain boundary embrittlement; Solid solubility; DFT
Description t: Density functional theory based calculations of segregation energies at interfaces are often unreliable when the bulk solid solubility of the segregant is lower than that corresponding to one solute atom per computational repeat cell. In this case, the calculated energy of a solute in the bulk cannot be used when evaluating segregation energies. We document this problem by analyzing the measured and calculated grain boundary segregation energies in alpha-iron available in the literature. Presumably, this idea can be extended to other systems. (c) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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