My talk given at Advances in computational and experimental studies of solids, 10-12 April 2017 (Richard Catlow's 70th birthday meeting)

1. From nuclear materials to nuclear
clocks – some highlights of 36 years of
materials modelling
Robert A Jackson
School of Chemical & Physical Sciences
Keele University
Keele, Staffs ST5 5BG, UK
r.a.jackson@keele.ac.uk
@robajackson
http://www.slideshare.net/robajackson

2. Plan of talk
1. Where it all started – modelling nuclear
materials
2. An excursion into zeolites
3. A distraction of molecular ionics
4. Optical materials
5. Lithium niobate
6. The renaissance of nuclear materials modelling
7. Acknowledgements and reminiscences
#CRAC index 27 (or 32?)
Advances in computational and experimental studies of solids, 10-12 April 2017 2

3. Richard’s group at UCL, 1983
• Photo shows:
Back: Alan, Lee Moroney,
Frank Beech, Richard,
Alastair, Clive Freeman,
Andy Murray.
Front: François Theobald,
Simon Tomlinson, Mick
Sanders, Glen Lewis,
Rebecca Royle, Andy Hope
Advances in computational and experimental studies of solids, 10-12 April 2017
3
Location: Exmouth Arms – still there
(and recently refurbished),
but threatened by HS2 developments.

4. Fission gas in UO2
• My first project with Richard – using his UO2 potential
and electron-gas potentials to represent Xe-O
interactions. This was followed by development of a new
potential, with John Harding and Andy Murray.
Advances in computational and experimental studies of solids, 10-12 April 2017 4

5. A new UO2 potential
• This new potential was fitted to lattice parameter
measurements, and included calculations of the entropy
of formation of defects using John Harding’s SHEOL
code.
Advances in computational and experimental studies of solids, 10-12 April 2017 5

6. A change of direction – Keele & zeolites
In 1986 I joined Richard’s
group at Keele. A 2-year
contract that turned into a
career! I shared an office
with the gentlemen below
(Robin and Rajappan
Vetrivel).
Advances in computational and experimental studies of solids, 10-12 April 2017
6
Photos from 1987

7. Modelling zeolites
• Earlier work by Richard, Steve Parker, Mick
Sanders and Maurice Leslie had led to potentials
initially for SiO2 which were later applied to
zeolites.
• The project was funded by Shell, working with
Rutger van Santen.
• This project produced a paper which has been
used by many people starting work on zeolites
(and is my most cited):
Advances in computational and experimental studies of solids, 10-12 April 2017 7

8. Computer simulation studies of zeolite
structure
Advances in computational and experimental studies of solids, 10-12 April 2017 8

9. Molecular ionic materials
• Another change of direction
led to work on molecular
ionic materials, with Kevin
Roberts and David Price.
– Calcium carbonate has been
much studied since, but one
of the earlier papers was the
one shown top right.
• The other paper describes
potential derivation for
perchlorates and an excursion
into morphological modelling
(next slide).
Advances in computational and experimental studies of solids, 10-12 April 2017
9

10. Calculation of morphologies:
surface and attachment energies.
Advances in computational and experimental studies of solids, 10-12 April 2017 10

11. Optical materials
• My interest in optical
materials started through
a collaboration with
Mário Valerio. This
involved modelling
dopants in mixed metal
fluorides and predicting
their location and optical
behaviour.
– As the photo shows,
discussion is important!
Advances in computational and experimental studies of solids, 10-12 April 2017
11

12. Lithium niobate
• Lithium niobate had
earlier been modelled
by Richard, Simon
Tomlinson and Hans
Donnerberg, but the
enduring interest in
the material led to the
derivation of a new
potential. Papers from
then and now are
shown:
Advances in computational and experimental studies of solids, 10-12 April 2017
12

13. A renaissance of nuclear fuels
modelling
• My return to modelling
nuclear fuels was around
2010, and coincided with
a new collaboration with
Mark Read. Using his
potential fitting
methodology, we derived
new potentials for UO2
and subsequently, PuO2.
Advances in computational and experimental studies of solids, 10-12 April 2017 13

14. We remember and miss these former
group members and collaborators
• Alan Gorman
• Behnam Vessal
• Patrick Jacobs
• Elizabeth Colbourn
• Marshall Stoneham
• Erasmus Rammutla
• Khomotso Kganyago (Reggie)
• Mark Rodger
Advances in computational and experimental studies of solids, 10-12 April 2017 14

15. And finally, time for some royal
outreach…
Advances in computational and experimental studies of solids, 10-12 April 2017 15
Photo by David Coombes

16. Acknowledgements
• Thanks above all go to
Richard, who got me started
on my career, and has helped
and advised me ever since.
• For the meeting, I would like
to thank Tina, my contact at
Cosener’s House, and Josie
Goodall, who has helped me
with administration.
• Finally, thank you all for
attending!
Advances in computational and experimental studies of solids, 10-12 April 2017
16