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

J 2023

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

ŘEHÁK, Petr; Monika VŠIANSKÁ a Miroslav ČERNÝ

Základní údaje

Originální název

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

Autoři

ŘEHÁK, Petr; Monika VŠIANSKÁ a Miroslav ČERNÝ

Vydání

Computational Materials Science, Elsevier, 2023, 0927-0256

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Nizozemské království

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.100

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/23:00130208

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

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

Štítky

14314010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 4. 3. 2024 14:10, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

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.

Návaznosti

LM2018140, projekt VaV

Název: e-Infrastruktura CZ (Akronym: e-INFRA CZ)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, e-Infrastruktura CZ

Citovat

ŘEHÁK, Petr; Monika VŠIANSKÁ a Miroslav ČERNÝ. Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron. Computational Materials Science. Elsevier, 2023, roč. 216, January, s. 1-4. ISSN 0927-0256. Dostupné z: https://doi.org/10.1016/j.commatsci.2022.111858.

@article{2248096,
   author = {Řehák, Petr and Všianská, Monika and Černý, Miroslav},
   article_number = {January},
   doi = {https://doi.org/10.1016/j.commatsci.2022.111858},
   keywords = {Grain boundary; Impurity segregation; Cohesive energy; Vibrational entropy; Ab initio calculations},
   language = {eng},
   issn = {0927-0256},
   journal = {Computational Materials Science},
   title = {Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron},
   url = {https://www.sciencedirect.com/science/article/pii/S0927025622005699},
   volume = {216},
   year = {2023}
}

TY  - JOUR
ID  - 2248096
AU  - Řehák, Petr - Všianská, Monika - Černý, Miroslav
PY  - 2023
TI  - Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron
JF  - Computational Materials Science
VL  - 216
IS  - January
SP  - 1-4
EP  - 1-4
PB  - Elsevier
SN  - 09270256
KW  - Grain boundary
KW  - Impurity segregation
KW  - Cohesive energy
KW  - Vibrational entropy
KW  - Ab initio calculations
UR  - https://www.sciencedirect.com/science/article/pii/S0927025622005699
N2  - 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.
ER  -

ŘEHÁK, Petr; Monika VŠIANSKÁ a Miroslav ČERNÝ. Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron. \textit{Computational Materials Science}. Elsevier, 2023, roč.~216, January, s.~1-4. ISSN~0927-0256. Dostupné z: https://doi.org/10.1016/j.commatsci.2022.111858.

Přehled o publikaci