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 and Václav VÍTEK

Basic information

Original name

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

Authors

LEJČEK, Pavel (203 Czech Republic), Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution), Václav PAIDAR (203 Czech Republic) and Václav VÍTEK (840 United States of America)

Edition

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

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10302 Condensed matter physics

Country of publisher

United Kingdom of Great Britain and Northern Ireland

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 2.968

RIV identification code

RIV/00216224:14740/13:00070182

Organization unit

Central European Institute of Technology

DOI

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

UT WoS

000316042100001

Keywords in English

Interface segregation; Grain boundary embrittlement; Solid solubility; DFT

Abstract

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.

Links

ED1.1.00/02.0068, research and development project

Name: CEITEC - central european institute of technology

LD12037, research and development project

Name: Studium bimetalických magnetických klastrů a nanodrátů z prvních principů (Acronym: BIMETAL)

Investor: Ministry of Education, Youth and Sports of the CR

Citovat

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.

@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.

Detailed Information on Publication Record