eTheses Repository

Radiation damage in xenotime: an atomistic modelling and x-ray total scattering study

Cutts, Geoffrey (2017)
Ph.D. thesis, University of Birmingham.

Loading
PDF (21Mb)Accepted Version

Abstract

This thesis focuses on understanding radiation da mage processes du e to a-decay events in xenotime (YPO.). Novel atomistic potentials were derived using a reverse Monte Carlo fitting routine. These potentials were validated using morphological predictions , showing good agreement with natural samples. Intrinsic defects were modelled and binding energies were calculated to investigate their clustering behaviour. Solution energies were calculated for the substitution of lanthanide elements into the lattice, which were found to b e relatively unfavourable. Molecular dynamics simulations were utilised to model damage cascades within xenotime and zircon.
Clear differences were observed in the distributions of defects and the polymerised tetrahedral units, which may contribute the improved radiation resistance of xenotime over zircon. Threshold displacement energies were calculated for xenotime utilising the Fibonacci lattice. These showed good agreement with literature sources and may be of use in future experimental studies. Finally swift heavy ion irradiated samples of xenotime were investigated using the X-ray pair distribution function (PDF). A fission track simulation was performed to help inform the experiment, however the damage could not be characterized. The ordering of strontium atoms in mixed fluorapatite samples were also investigate using X-ray PDF, however alterative modelling techniques may be required to analyse this data.

Type of Work:Ph.D. thesis.
Supervisor(s):Hriljac, Joseph A. and Read, Mark S. D.
School/Faculty:Colleges (2008 onwards) > College of Engineering & Physical Sciences
Department:School of Chemistry
Subjects:QC Physics
QD Chemistry
Institution:University of Birmingham
ID Code:7442
This unpublished thesis/dissertation is copyright of the author and/or third parties. The intellectual property rights of the author or third parties in respect of this work are as defined by The Copyright Designs and Patents Act 1988 or as modified by any successor legislation. Any use made of information contained in this thesis/dissertation must be in accordance with that legislation and must be properly acknowledged. Further distribution or reproduction in any format is prohibited without the permission of the copyright holder.
Export Reference As : ASCII + BibTeX + Dublin Core + EndNote + HTML + METS + MODS + OpenURL Object + Reference Manager + Refer + RefWorks
Share this item :
QR Code for this page

Repository Staff Only: item control page