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Impact of grain boundary structures on trapping iron

Lookup NU author(s): Oras Al-Ani, Professor Jon Goss, Meaad Al-Hadidi, Professor Patrick Briddon, Dr Mark Rayson, Emeritus Professor Nick Cowern



This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (CC BY-NC-ND).


© 2017 The Authors. Density-functional theory has been used to study the segregation of iron at Σ3-(110) and Σ5-(001) twist grain boundaries. We find both grain boundaries bind interstitial iron by less than 0.4. eV, and modify the equilibrium spin state. Although interstitial Fe binds relatively weakly at fully bonded grain boundaries, it is more strongly trapped by vacancies at the grain boundary, and perhaps more critically, by Fe already trapped there. We conclude that precipitation of Fe at grain boundaries is energetically favourable, even in the absence of direct chemical bonding afforded by the substitution of Si by iron.

Publication metadata

Author(s): Al-Ani OA, Goss JP, Al-Hadidi M, Briddon PR, Rayson MJ, Cowern NEB

Publication type: Article

Publication status: Published

Journal: Journal of Crystal Growth

Year: 2017

Volume: 468

Pages: 448-451

Print publication date: 15/06/2017

Online publication date: 03/02/2017

Acceptance date: 02/04/2016

Date deposited: 05/05/2017

ISSN (print): 0022-0248

Publisher: Elsevier BV


DOI: 10.1016/j.jcrysgro.2017.01.033


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