Publication detail

Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron

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"
}