Analysing and predicting the behaviour of materials of technological and geological importance with first principles modelling.
'From first principles' is the proudest claim of theory - effectively it means we do not need experimental input. The tremendous advances in computer hardware and software mean that this approach is now feasible. It can be applied generally, but most importantly for problems which are intractable experimentally, like understanding the behaviour of materials in extreme environments like inside a nuclear reactor or a planetary interior.
The strength of the first principles approach is its independence. Two methods, experiment and theory, which arrive at the same answer independently provide convincing proof that a given result is right. In practice, theory always has to be informed at some level by experiment, because the number of theoretically possible options that would need to be tested otherwise would tend to the infinite.
Experiment also is the final arbiter of correctness. As Richard Feynman said:
“In general we look for a new law by the following process: first we guess it. Then we compute the consequences of the guess to see what if this is right. If this law that we guessed is right we see what it would imply and then we compare those computation results to nature. If it disagrees with experiment it’s wrong. In that simple statement is the key to science. It doesn’t make any difference how beautiful your guess is. It doesn’t make any difference how smart you are, who made the guess or what his name is. If it disagrees with experiment it’s wrong that’s all there is to it”
In studying radiation damage in graphite we came to the conclusion that the historic model of atomic displacement was not the only way that the crystal responds, but rather the graphite layers (graphenes) must buckle and fold as well. Our model invokes a key role for basal slip in graphite. We are currently computing the consequences of this 'guess' to see whether it is right and leading a consortium of experimental and theoretical research teams in Huddersfield, Leeds, Manchester, Nottingham and Salford to prove or falsify the theory.
Radiation damage in graphite is not only a field of demonstrable social and economic impact, but it is a field rich in concepts for graphene and carbon nanotube research, which also forms part of our portfolio.