Detail publikačního výsledku

On Agreement of Experimental Data and Calculated Results in Grain Boundary Segregation

ČERNÝ, M.; ŠESTÁK, P.; VŠIANSKÁ, M.; LEJČEK, P.

Originální název

On Agreement of Experimental Data and Calculated Results in Grain Boundary Segregation

Anglický název

On Agreement of Experimental Data and Calculated Results in Grain Boundary Segregation

Druh

Článek WoS

Originální abstrakt

There are two sources of quantitative data on grain boundary segregation: careful experimental results and calculated data. These values can be compared in various ways. Here we show a comparison of average concentrations of silicon, vanadium, and tin at the grain boundaries of bcc iron determined in three ways: (i) on the basis of calculations of the segregation energy for individual sites; (ii) experimentally; and (iii) using a phenomenological prediction for selected systems characterized by satisfactory solid solubility of the segregant in bulk. We found very good agreement between the results of these approaches for all three of the segregants. The results clearly show the indispensable role of so-called 'anti-segregation sites' in the determination of average grain boundary concentration as well as the importance of segregation entropy and consequently, of entropy-dominated grain boundary segregation.

Anglický abstrakt

There are two sources of quantitative data on grain boundary segregation: careful experimental results and calculated data. These values can be compared in various ways. Here we show a comparison of average concentrations of silicon, vanadium, and tin at the grain boundaries of bcc iron determined in three ways: (i) on the basis of calculations of the segregation energy for individual sites; (ii) experimentally; and (iii) using a phenomenological prediction for selected systems characterized by satisfactory solid solubility of the segregant in bulk. We found very good agreement between the results of these approaches for all three of the segregants. The results clearly show the indispensable role of so-called 'anti-segregation sites' in the determination of average grain boundary concentration as well as the importance of segregation entropy and consequently, of entropy-dominated grain boundary segregation.

Klíčová slova

DFT calculations; experimental data; energy; entropy; grain boundaries; machine learning; segregation

Klíčová slova v angličtině

DFT calculations; experimental data; energy; entropy; grain boundaries; machine learning; segregation

Autoři

ČERNÝ, M.; ŠESTÁK, P.; VŠIANSKÁ, M.; LEJČEK, P.

Rok RIV

2023

Vydáno

01.08.2022

Nakladatel

MDPI

Místo

BASEL

ISSN

2075-4701

Periodikum

Metals

Svazek

12

Číslo

8

Stát

Švýcarská konfederace

Strany od

1389

Strany počet

12

URL

https://www.mdpi.com/2075-4701/12/8/1389

BibTex

@article{BUT179209,
  author="Miroslav {Černý} and Petr {Šesták} and Monika {Všianská} and Pavel {Lejček}",
  title="On Agreement of Experimental Data and Calculated Results in Grain Boundary Segregation",
  journal="Metals",
  year="2022",
  volume="12",
  number="8",
  pages="12",
  doi="10.3390/met12081389",
  url="https://www.mdpi.com/2075-4701/12/8/1389"
}