Some thought on my CMS research

I must admit that at the moment the objective of my computational materials science (CMS) plan is still diffusive, especially the part on 'synergistic collaboration' with the experimental colleagues. To sort out a working model to conduct such kind of collaboration is still at its preliminary stage. At the moment only two such collaborations have bear results, which are the ZnO simulation paper with Dr. Sharom's group and the one with Nazarov (on DFT calculation of phosphors).

There is no lack of research topics for us at the moment, but I suppose our calculation projects are still a bit shallow and not making enough impact (with an exceptional case - the forthcoming epitaxial graphene paper could be very significant, thanks to Prof. Lai's insight). I recall that in TU Delft (in Holland), people are working on mesoscopic physics calculations in collaboration with the experimental team downstairs. The projects are intensive, well defined and very specific, and often lead to publication in Science or Nature. Maybe for my case i can't really demand that much as our experimentalists can do only that much and that deep. Typically they are good at characterising a piece of materials through a routine protocol, or cooking a sample from the oven through a standard  procedure. It is quite difficult for them to 'control' or tune their experiment's parameter (e.g. changing the concentration of mixture in an alloy or the atomistic thickness in their samples, or even just changing the viewing angle when measuring the optical spectrum of a sample using the machines, etc). Usually they have only one or two samples bought using grant money. If fortunate they will have five samples, of which two are accidentally broken. Samples cooked / synthesised by them are usually coarse, and the quality is not uniform or guaranteed. Often they can't control the samples' properties accurately. All these make the modelling of these systems a difficulty. It is often difficult to identify the "empty slot" where atomistic computational calculations can come in.

Well, not all experiments by our experimentalists can't be modelled. One such successful case is the
MD modellig of the ZnO paper. It is to some extent an 'accident' discovered by JJ. When it comes to the paper writing part I have to think very hard to 'merge' their experimental findings with our MD results.

There is currently one project to calculate ternary alloy's vibrational mode and compare it with experiments. This is a PhD project to be conducted by Pauline. However it is still too early to say anything about the success or failure of it as the student has not really began the DFT calculation yet.

In another case, an African student came to talk to me once. i like his initiative and proactiveness. He has an experimental result in which he synthesised iron hydroxide nanoparticle and used it to prevent blood sample from clogging. This experiment, although still coarse, is possible to be modeled using MD. But it may involve chemistry and chemical reaction. This is a daunting system for me, so i do not dare to promise anything. I told the Nigerian student that I will come back to him only when I am more ready. Hope that this day will finally come true.

So for the moment there is no lack of project to run, and we will be kept occupied for quite an extended period of time. Just that the problems we are working on is mostly 'shallow' and static (e.g. ground state structures, thermal properties, DOS and things like that). Of course I am not feeling bad about this because I totally understand that as new comers to the field we must begin from a simple case before hoping to a more advanced 'dynamical' systems, i.e. that involve chemical reaction, reconstruction or transport. In this sense, Jing Qiang's presence in this world becomes important to me. I suppose he will be working on what I described as 'dynamic' systems, and he will share with me the details and the concerns one has to take into consideration when modelling them, the techniques, and theories and the tools. If Jing Qiang can tell me in all the details of how to conduct the modelling of such complicated system, i believe that surely will kick start our local research to the next level of height in CMS. (JQ is a currently a P.hD. student working on CMS in Finland now, also a very closed and dear friend of mine).