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ŘEHÁK, P. VŠIANSKÁ, M. ČERNÝ, M.
Original Title
Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron
Type
journal article in Web of Science
Language
English
Original Abstract
In this paper we study segregation of six sp-impurities to the Sigma 5(310)[001] grain boundary in bcc iron from first principles. First we evaluate segregation energy for interstitial and substitutional positions using the potential energy of a static lattice. Then we also evaluate Helmholtz free energy of harmonic phonons in order to check its effect at elevated temperatures. The results show that vibrational contribution to the crystal energy can be relatively high in some cases. However, the segregation preference of Al, Ga, In, Sn, Sb, and Te does not change with increasing temperature. Finally, based on calculations of the cleavage energy, we predict reduction of grain boundary cohesion due to the presence of segregated impurity atoms.
Keywords
Grain boundary; Impurity segregation; Cohesive energy; Vibrational entropy; Ab initio calculations
Authors
ŘEHÁK, P.; VŠIANSKÁ, M.; ČERNÝ, M.
Released
5. 1. 2023
Publisher
ELSEVIER
Location
AMSTERDAM
ISBN
0927-0256
Periodical
COMPUTATIONAL MATERIALS SCIENCE
Year of study
216
Number
Jan
State
Kingdom of the Netherlands
Pages from
111858
Pages to
111861
Pages count
4
URL
https://www.sciencedirect.com/science/article/pii/S0927025622005699?via%3Dihub
BibTex
@article{BUT180516, author="Petr {Řehák} and Monika {Všianská} and Miroslav {Černý}", title="Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron", journal="COMPUTATIONAL MATERIALS SCIENCE", year="2023", volume="216", number="Jan", pages="4", doi="10.1016/j.commatsci.2022.111858", issn="0927-0256", url="https://www.sciencedirect.com/science/article/pii/S0927025622005699?via%3Dihub" }