Loughborough University
Leicestershire, UK
LE11 3TU
+44 (0)1509 263171
Loughborough University

Loughborough University Institutional Repository

Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/11641

Title: The interaction of P atoms and radiation defects with grain boundaries in an alpha-Fe matrix
Authors: Hurchand, H.
Kenny, Steven D.
Smith, Roger
Keywords: Molecular dynamics
Phosphorous
Iron
Radiation defects
Issue Date: 2005
Publisher: © Elsevier
Citation: HURCHAND, H., KENNY, S.D. and SMITH, R., 2005. The interaction of P atoms and radiation defects with grain boundaries in an alpha-Fe matrix. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 228 pp. 146 - 150.
Abstract: Classical molecular dynamics simulations have been employed to investigate the influence of P impurity atoms close to grain boundaries in α-Fe. Static calculations have been performed to determine the energetics of P and Fe defects in the grain boundary region for three symmetrical tilt grain boundaries, Σ5(3 1 0)[0 0 1], Σ41(9 1 0)[0 0 1] and Σ25(4 3 0)[0 0 1]. The simulations are carried using two different embedded atom Fe potentials, one of which includes the effect of second nearest neighbours. Both potentials produce quantitatively and qualitatively similar results for the static calculations. It has been shown that P atoms preferrentially segregate to the free volume region in the grain boundary plane. For collision cascade simulations the second nearest-neighbour model is found to predict a higher number of cascade defects in an irradiated perfect Fe matrix.
Description: This article was published in the journal, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms [© Elsevier] in a special issue, Proceedings of the Seventh International Conference on Computer Simulation of Radiation Effects in Solids. The definitive version is available at: p://dx.doi.org/10.1016/j.nimb.2004.10.037
Version: Accepted for publication
DOI: 10.1016/j.nimb.2004.10.037
URI: https://dspace.lboro.ac.uk/2134/11641
Publisher Link: http://dx.doi.org/10.1016/j.nimb.2004.10.037
ISSN: 0168-583X
Appears in Collections:Published Articles (Maths)

Files associated with this item:

File Description SizeFormat
Hurrycos_roger.pdf668.29 kBAdobe PDFView/Open

 

SFX Query

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.