| LEJČEK, Pavel, Mojmír ŠOB, Václav PAIDAR and Václav VÍTEK. Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low. Scripta Materialia. Oxford: Pergamon-Elsevier Science Ltd., 2013, vol. 68, No 8, p. 547-550. ISSN 1359-6462. Available from: https://dx.doi.org/10.1016/j.scriptamat.2012.11.019. |
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@article{1130115,
author = {Lejček, Pavel and Šob, Mojmír and Paidar, Václav and Vítek, Václav},
article_location = {Oxford},
article_number = {8},
doi = {http://dx.doi.org/10.1016/j.scriptamat.2012.11.019},
keywords = {Interface segregation; Grain boundary embrittlement; Solid solubility; DFT},
language = {eng},
issn = {1359-6462},
journal = {Scripta Materialia},
title = {Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low},
url = {http://www.researchgate.net/publication/257542993_Why_calculated_energies_of_grain_boundary_segregation_are_unreliable_when_segregant_solubility_is_low},
volume = {68},
year = {2013}
}
TY - JOUR
ID - 1130115
AU - Lejček, Pavel - Šob, Mojmír - Paidar, Václav - Vítek, Václav
PY - 2013
TI - Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low
JF - Scripta Materialia
VL - 68
IS - 8
SP - 547-550
EP - 547-550
PB - Pergamon-Elsevier Science Ltd.
SN - 13596462
KW - Interface segregation
KW - Grain boundary embrittlement
KW - Solid solubility
KW - DFT
UR - http://www.researchgate.net/publication/257542993_Why_calculated_energies_of_grain_boundary_segregation_are_unreliable_when_segregant_solubility_is_low
L2 - http://www.researchgate.net/publication/257542993_Why_calculated_energies_of_grain_boundary_segregation_are_unreliable_when_segregant_solubility_is_low
N2 - 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.
ER -
LEJČEK, Pavel, Mojmír ŠOB, Václav PAIDAR and Václav VÍTEK. Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low. \textit{Scripta Materialia}. Oxford: Pergamon-Elsevier Science Ltd., 2013, vol.~68, No~8, p.~547-550. ISSN~1359-6462. Available from: https://dx.doi.org/10.1016/j.scriptamat.2012.11.019.
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