On agreement of experimental data and calculated results in grain boundary segregation

0560274 - FZÚ 2023 RIV CH eng J - Journal Article
Černý, M. - Šesták, P. - Všianská, M. - Lejček, Pavel
On agreement of experimental data and calculated results in grain boundary segregation.
Metals. Roč. 12, č. 8 (2022), č. článku 1389. E-ISSN 2075-4701
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : DFT calculations * experimental data * energy * entropy * grain boundaries * machine learning * segregation
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.9, year: 2022
Method of publishing: Open access

We show a comparison of average concentrations of silicon, vanadium, and tin at the grain boundaries of bcc iron determined (i) on the basis of calculations of the segregation energy for individual sites, (ii) experimentall, and (iii) using a phenomenological prediction for selected systems.
Permanent Link: https://hdl.handle.net/11104/0333263