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

J 2013

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

LEJČEK, Pavel, Mojmír ŠOB, Václav PAIDAR a Václav VÍTEK

Základní údaje

Originální název

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

Autoři

LEJČEK, Pavel (203 Česká republika), Mojmír ŠOB (203 Česká republika, garant, domácí), Václav PAIDAR (203 Česká republika) a Václav VÍTEK (840 Spojené státy)

Vydání

Scripta Materialia, Oxford, Pergamon-Elsevier Science Ltd. 2013, 1359-6462

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.968

Kód RIV

RIV/00216224:14740/13:00070182

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1016/j.scriptamat.2012.11.019

UT WoS

000316042100001

Klíčová slova anglicky

Interface segregation; Grain boundary embrittlement; Solid solubility; DFT

Štítky

ok, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 7. 4. 2014 04:06, Olga Křížová

Anotace

V originále

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.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

LD12037, projekt VaV

Název: Studium bimetalických magnetických klastrů a nanodrátů z prvních principů (Akronym: BIMETAL)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Studium bimetalických magnetických klastrů a nanodrátů z prvních principů

Citovat

LEJČEK, Pavel, Mojmír ŠOB, Václav PAIDAR a Václav VÍTEK. Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low. Scripta Materialia. Oxford: Pergamon-Elsevier Science Ltd., 2013, roč. 68, č. 8, s. 547-550. ISSN 1359-6462. Dostupné z: https://dx.doi.org/10.1016/j.scriptamat.2012.11.019.

@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 a 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, roč.~68, č.~8, s.~547-550. ISSN~1359-6462. Dostupné z: https://dx.doi.org/10.1016/j.scriptamat.2012.11.019.

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