The segregation of transition metals to iron grain boundaries and their effects on cohesion

Publikationen: Beitrag in FachzeitschriftArtikelForschung(peer-reviewed)

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The segregation of transition metals to iron grain boundaries and their effects on cohesion. / Mai, Han Lin; Cui, Xiang-Yuan; Scheiber, Daniel et al.
in: Acta materialia, Jahrgang 231.2022, Nr. 1 June, 117902, 02.04.2022.

Publikationen: Beitrag in FachzeitschriftArtikelForschung(peer-reviewed)

APA

Mai, H. L., Cui, X.-Y., Scheiber, D., Romaner, L., & Ringer, S. P. (2022). The segregation of transition metals to iron grain boundaries and their effects on cohesion. Acta materialia, 231.2022(1 June), Artikel 117902. Vorzeitige Online-Publikation. https://doi.org/10.1016/j.actamat.2022.117902

Vancouver

Mai HL, Cui XY, Scheiber D, Romaner L, Ringer SP. The segregation of transition metals to iron grain boundaries and their effects on cohesion. Acta materialia. 2022 Apr 2;231.2022(1 June):117902. Epub 2022 Apr 2. doi: 10.1016/j.actamat.2022.117902

Author

Mai, Han Lin ; Cui, Xiang-Yuan ; Scheiber, Daniel et al. / The segregation of transition metals to iron grain boundaries and their effects on cohesion. in: Acta materialia. 2022 ; Jahrgang 231.2022, Nr. 1 June.

Bibtex - Download

@article{e68ba5916d264ff38db87b2a18c059b2,
title = "The segregation of transition metals to iron grain boundaries and their effects on cohesion",
abstract = "The segregation of transition metal elements to grain boundaries in steels plays a critical role in determining their cohesion. Here, we investigate the segregation, co-segregation, and cohesion effects of various transition metals (Co, Cr, Cu, Mn, Mo, Ni, Nb, Ti, V and W) to different grain boundary characters in ferritic-iron (-Fe) through a systematic, brute-force style configurational analysis utilising density functional theory calculations. We demonstrate that differing grain boundary characters change not only transition metal segregation and co-segregation behaviours, but also their effects on cohesion. The effects of co-segregated solutes on cohesion can be substantially different from their summed individual parts. We show that solute-solute interactions at grain boundaries vary significantly as a function of grain boundary character. These interactions are shown to be substantially different from those that occur in the bulk. We introduce a novel quantitative method for assessing effects of segregated elements on interfacial cohesion through calculating the strength of bonds at a grain boundary in the DDEC6 bond-order framework. It is shown that work of separation quantities calculated through rigid separation of surfaces better captures the strength of bonding in most cases, and thus more accurately depicts intergranular fracture. Collectively, these results offer valuable insight towards rational grain boundary engineering in steels.",
author = "Mai, {Han Lin} and Xiang-Yuan Cui and Daniel Scheiber and Lorenz Romaner and Ringer, {Simon P.}",
year = "2022",
month = apr,
day = "2",
doi = "10.1016/j.actamat.2022.117902",
language = "English",
volume = "231.2022",
journal = "Acta materialia",
issn = "1359-6454",
publisher = "Elsevier",
number = "1 June",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - The segregation of transition metals to iron grain boundaries and their effects on cohesion

AU - Mai, Han Lin

AU - Cui, Xiang-Yuan

AU - Scheiber, Daniel

AU - Romaner, Lorenz

AU - Ringer, Simon P.

PY - 2022/4/2

Y1 - 2022/4/2

N2 - The segregation of transition metal elements to grain boundaries in steels plays a critical role in determining their cohesion. Here, we investigate the segregation, co-segregation, and cohesion effects of various transition metals (Co, Cr, Cu, Mn, Mo, Ni, Nb, Ti, V and W) to different grain boundary characters in ferritic-iron (-Fe) through a systematic, brute-force style configurational analysis utilising density functional theory calculations. We demonstrate that differing grain boundary characters change not only transition metal segregation and co-segregation behaviours, but also their effects on cohesion. The effects of co-segregated solutes on cohesion can be substantially different from their summed individual parts. We show that solute-solute interactions at grain boundaries vary significantly as a function of grain boundary character. These interactions are shown to be substantially different from those that occur in the bulk. We introduce a novel quantitative method for assessing effects of segregated elements on interfacial cohesion through calculating the strength of bonds at a grain boundary in the DDEC6 bond-order framework. It is shown that work of separation quantities calculated through rigid separation of surfaces better captures the strength of bonding in most cases, and thus more accurately depicts intergranular fracture. Collectively, these results offer valuable insight towards rational grain boundary engineering in steels.

AB - The segregation of transition metal elements to grain boundaries in steels plays a critical role in determining their cohesion. Here, we investigate the segregation, co-segregation, and cohesion effects of various transition metals (Co, Cr, Cu, Mn, Mo, Ni, Nb, Ti, V and W) to different grain boundary characters in ferritic-iron (-Fe) through a systematic, brute-force style configurational analysis utilising density functional theory calculations. We demonstrate that differing grain boundary characters change not only transition metal segregation and co-segregation behaviours, but also their effects on cohesion. The effects of co-segregated solutes on cohesion can be substantially different from their summed individual parts. We show that solute-solute interactions at grain boundaries vary significantly as a function of grain boundary character. These interactions are shown to be substantially different from those that occur in the bulk. We introduce a novel quantitative method for assessing effects of segregated elements on interfacial cohesion through calculating the strength of bonds at a grain boundary in the DDEC6 bond-order framework. It is shown that work of separation quantities calculated through rigid separation of surfaces better captures the strength of bonding in most cases, and thus more accurately depicts intergranular fracture. Collectively, these results offer valuable insight towards rational grain boundary engineering in steels.

U2 - 10.1016/j.actamat.2022.117902

DO - 10.1016/j.actamat.2022.117902

M3 - Article

VL - 231.2022

JO - Acta materialia

JF - Acta materialia

SN - 1359-6454

IS - 1 June

M1 - 117902

ER -