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

0391967 - FZÚ 2014 RIV US eng J - Journal Article
Lejček, Pavel - Šob, Mojmír - Paidar, Václav - Vítek, V.
Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low.
Scripta Materialia. Roč. 68, č. 6 (2013), s. 547-550. ISSN 1359-6462. E-ISSN 1872-8456
R&D Projects: GA ČR GAP108/12/0144; GA ČR(CZ) GAP108/12/0311; GA AV ČR IAA100100920
Grant - others:CEITEC(XE) CZ.1.05/1.1.00/02.0068
Institutional support: RVO:68378271 ; RVO:68081723
Keywords : Interface segregation * grain boundary embrittlement * solid solubilitys * DFT
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 2.968, year: 2013

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. The calculated energy of a solute in the bulk cannot be used when evaluating segregation energies.
Permanent Link: http://hdl.handle.net/11104/0220961