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© 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.
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
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
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