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Inter-atomic potentials for radiation damage studies in CePO4 monazite
journal contribution
posted on 2016-10-28, 10:21 authored by Kenny JolleyKenny Jolley, Rajaram Asuvathrahman, Roger SmithAn original empirical potential used for modelling phosphate glasses is adapted to be suitable for use
with monazite (CePO4) so as to have a consistent formulation for radiation damage studies of phosphates.
This is done by adding a parameterisation for the Ce–O interaction to the existing potential set. The thermal
and structural properties of the resulting computer model are compared to experimental results. The
parameter set gives a stable monazite structure where the volume of the unit cell is almost identical to
that measured experimentally, but with some shrinkage in the a and b lengths and a small expansion in
the c direction compared to experiment. The thermal expansion, specific heat capacity and estimates of
the melting point are also determined. The estimate of the melting temperature of 2500 K is comparable
to the experimental value of 2318 ± 20 K, but the simulated thermal expansion of 49 106 K1 is larger
than the usually reported value. The simulated specific heat capacity at constant pressure was found to be
approximately constant at 657 J kg1 K1 in the range 300–1000 K, however, this is not observed experimentally
or in more detailed ab initio calculations.
Funding
The work was funded as part of a joint UK-India Nuclear Collaboration through EPSRC Grant No. EP/K007882/1.
History
School
- Science
Department
- Mathematical Sciences
Published in
Nuclear Instruments and Methods BCitation
JOLLEY, K., ASUVATHRAHMAN, R. and SMITH, R. 2017. Inter-atomic potentials for radiation damage studies in CePO4 monazite. Nuclear Instruments and Methods B, 395 (Feb), pp.93-96.Publisher
© The Authors. Published by Elsevier B.VVersion
- VoR (Version of Record)
Publisher statement
This work is made available according to the conditions of the Creative Commons Attribution 4.0 International (CC BY 4.0) licence. Full details of this licence are available at: http://creativecommons.org/licenses/ by/4.0/Acceptance date
2016-10-25Publication date
2017Notes
This is an open access article under the CC BY license (http:// creativecommons.org/licenses/by/4.0/).ISSN
0029-554XPublisher version
Language
- en