Publication result detail

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

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

Original Title

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

English Title

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

Type

WoS Article

Original Abstract

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.

English abstract

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.

Keywords

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

Key words in English

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

Authors

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

RIV year

2023

Released

01.08.2022

Publisher

MDPI

Location

BASEL

ISBN

2075-4701

Periodical

Metals

Volume

12

Number

8

State

Swiss Confederation

Pages from

1389

Pages count

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"
}