MMSNF-2011: a personal assessment

I am currently sitting in the penultimate session of the MMSNF conference – Materials Modelling and Simulation for Nuclear Fuels. I attended this conference with my PhD student Scott Walker because it seemed directly relevant to his project, and I was keen to catch up with the work being done in this area.

I actually started my academic research career modelling nuclear fuels; it was the subject of my first postdoctoral position. The culmination of this work was a paper published in Phil. Mag., which you can find in my publications list as publication no.6. This was published in 1986, and between then and 2010, I didn’t work in the nuclear fuels field. But thanks to contacts with colleagues at the AWE (including Mark Read), I was encouraged to return to the field. This coincided with the renaissance of interest in nuclear energy. We revisited our previous work, and fitted a new potential to the structure and properties of UO2 (publication 113 in the list).

MMSNF took place in Aix-en-Provence, which held a particular resonance for me, because the first conference I attended was held near here, at the Cadarache nuclear site, in 1983. So I was returning to the nuclear fuels subject area, at a location close to where I first presented my work on this subject!

Scott presented his work at MMSNF as a poster, where he showed his modelling results on PuO2, CeO2 and MOX (UO2-PuO2). We were disappointed with the level of interest in our work from the community who attend these conferences, but it seems as if, in the period I’ve not worked in this area, that the type of modelling we do, using empirical potentials, has been more or less ‘replaced’ by Density Functional Theory (DFT). As I commented in a post on a conference I attended earlier in the summer, this seems to be a growing trend. DFT can do things which you can’t do with potentials, but there is no need to apply it to problems where potentials can do as good a job, if not better.

So, far from bring the community together, MMSNF only succeeded in emphasising differences between approaches, and the unwillingness of some researchers to consider alternative methods to the ones they are evidently wedded to!

As far as our work on nuclear fuels is concerned, we will continue with our project, and hope to find some more interested audiences to present to in future.


2 thoughts on “MMSNF-2011: a personal assessment”

  1. Very interesting assessment of the conference Rob. Why are they do keen on DFT? Surely they aren’t interesting in the electronic structure for the applications they are using the materials for? It does seem DFT is the default approach as it is deemed the ‘modern’ method without even considering alternative approaches that for certain tasks is far quicker and computationally less demanding. You need to teach them!!

  2. I always try to get my message across about what can be done with empirical potentials, and why it’s not necessary to default to DFT at all times! But on this occasion my remarks fell on deaf ears.

    One of the things they keep saying is that the charge states of the nuclear fuel components, e.g. U, change, and of course our potentials don’t allow for ‘dynamic’ changes in charge. But it’s a matter of how you approach the problem. If a system evolves from having U4+ to U5+ (say), then you model the initial state with U4+, and the final state with U5+, and look at the evolution of the process. There’s no need for the potential to dynamically change its charge state.

    In this community, the DFT people seem to have successfully brainwashed the experimentalists into thinking that this is the only way, and that empirical potentials are old hat. How wrong they are! But how we begin to change the situation is a challenge.

Leave a Reply

Fill in your details below or click an icon to log in: Logo

You are commenting using your account. Log Out / Change )

Twitter picture

You are commenting using your Twitter account. Log Out / Change )

Facebook photo

You are commenting using your Facebook account. Log Out / Change )

Google+ photo

You are commenting using your Google+ account. Log Out / Change )

Connecting to %s