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ČERNÝ, M. ŠESTÁK, P. VŠIANSKÁ, M. LEJČEK, P.
Original Title
On Agreement of Experimental Data and Calculated Results in Grain Boundary Segregation
Type
journal article in Web of Science
Language
English
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.
Keywords
DFT calculations; experimental data; energy; entropy; grain boundaries; machine learning; segregation
Authors
ČERNÝ, M.; ŠESTÁK, P.; VŠIANSKÁ, M.; LEJČEK, P.
Released
1. 8. 2022
Publisher
MDPI
Location
BASEL
ISBN
2075-4701
Periodical
Metals
Year of study
12
Number
8
State
Swiss Confederation
Pages from
1389
Pages to
1400
Pages count
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", issn="2075-4701", url="https://www.mdpi.com/2075-4701/12/8/1389" }