Computer simulation of dislocation interaction with radiation-induced obstacles in iron

Grammatikopoulos, Panagiotis Computer simulation of dislocation interaction with radiation-induced obstacles in iron. Doctor of Philosophy thesis, University of Liverpool.

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Abstract

Assessment of candidate materials for fusion power plants provide one of the major structural materials challenges of the next decades. Computer simulation provides a useful alternative to experiments on real-life irradiated materials. Within the framework of a multi-scale modelling approach, atomic scale studies by molecular dynamics (MD) and statics (MS) are of importance, since they enable understanding of atomic interaction mechanisms invisible at coarser scales. Nano-scale defect clusters, such as voids, solute-atom precipitates and dislocation loops can form in metals irradiated by high-energy atomic particles. Since they are obstacles to dislocation glide, they can affect plasticity, substantially changing the yield and flow stresses and ductility. In this study, a model for α-Fe developed by Osetsky and Bacon [26] has been used, that enables dislocation motion under applied shear strain at various temperatures and strain rates. Three main results were obtained. First, the two interatomic potentials used (A97 [79] and A04 [31]) were assessed with respect to reproducing dislocation properties. Both were in good agreement but for one fact: an unexpected and not previously reported displacement of core atoms along the direction of the dislocation line of a 1/2[111](1-10) edge dislocation was observed for the A97 potential. A connection of this phenomenon with differences in Peierls stress values for the two potentials was proposed. Second, the interaction of a 1/2[111](1-10) edge dislocation with a number of different configurations of spherical voids and Cu-precipitates 2 and 4 nm in diameter was investigated. The defects were centred on, above and below the dislocation glide plane. The mechanisms governing the interactions were analysed. For the first time it was observed that by interacting with a void, the dislocation can undergo both positive and negative climb, depending on the void position. A bcc to fcc phase transition was observed for the larger precipitates, in agreement with literature findings. Third, the obstacle strength of 1/2‹111› and ‹100› loops was obtained under various conditions and geometries for both potentials. Interactions are sometimes complex, but could be described in terms of conventional dislocation reactions in which Burgers vector is conserved. The critical resolved shear stress for dislocation breakaway and the fraction of interstitials left behind are wide-ranging. Finally, a mapping of all obstacle strengths was created for the purpose of comparison. ‹100› loops with Burgers vector parallel to the dislocation glide plane and 1/2‹111› loops proved to be strong obstacles. Small size voids are stronger than Cu-precipitates of the same size. The complexity of some reactions and the variety of obstacle strengths poses a challenge for the development of continuum models of dislocation behaviour in irradiated iron.

Item Type:	Thesis (Doctor of Philosophy)
Additional Information:	Date: 2009-11 (completed)
Subjects:	?? TK ?? ?? QA76 ??
Divisions:	Faculty of Science and Engineering > School of Engineering
Depositing User:	Symplectic Admin
Date Deposited:	14 Jan 2011 12:02
Last Modified:	16 Dec 2022 04:33
DOI:	10.17638/00001218
Supervisors:	Bacon, David Bullough, Tim
URI:	https://livrepository.liverpool.ac.uk/id/eprint/1218