Journal
SCRIPTA MATERIALIA
Volume 68, Issue 8, Pages 547-550Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2012.11.019
Keywords
Interface segregation; Grain boundary embrittlement; Solid solubility; DFT
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Funding
- Czech Science Foundation [P108/12/0144, P108/12/0311]
- Grant Agency of the Academy of Sciences of the Czech Republic [IAA100100920]
- Academy of Sciences of the Czech Republic [RVO: 68378271, RVO: 68081723]
- Project CEITEC - Central European Institute of Technology from the European Regional Development Fund [CZ.1.05/1.1.00/02.0068]
- US Department of Energy, BES [DE-PG02-98ER45702]
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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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