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

0560274 - FZÚ 2023 RIV CH eng J - Článek v odborném periodiku
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
Výzkumná infrastruktura: e-INFRA CZ - 90140
Institucionální podpora: RVO:68378271
Klíčová slova: DFT calculations * experimental data * energy * entropy * grain boundaries * machine learning * segregation
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 2.9, rok: 2022
Způsob publikování: 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.
Trvalý link: https://hdl.handle.net/11104/0333263