Detail publikace

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

ŘEHÁK, P. VŠIANSKÁ, M. ČERNÝ, M.

Originální název

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

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

Grain boundary; Impurity segregation; Cohesive energy; Vibrational entropy; Ab initio calculations

Autoři

ŘEHÁK, P.; VŠIANSKÁ, M.; ČERNÝ, M.

Vydáno

5. 1. 2023

Nakladatel

ELSEVIER

Místo

AMSTERDAM

ISSN

0927-0256

Periodikum

COMPUTATIONAL MATERIALS SCIENCE

Ročník

216

Číslo

Jan

Stát

Nizozemsko

Strany od

111858

Strany do

111861

Strany počet

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"
}