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@article{2248096,
author = {Řehák, Petr and Všianská, Monika and Černý, Miroslav},
article_number = {January},
doi = {http://dx.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://dx.doi.org/10.1016/j.commatsci.2022.111858.
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