Friday, May 28, 2010

One more note about numerics

A friend of mine pointed out that numerics are very useful in fabrication since they allow one to predict the behavior of a material or device without having to perform costly trials in the lab. I completely agree that this is another strength of simulations.

A demonstration of this idea can be found in this Nature paper, where the authors first performed calculations of the surface free energy of a crystal before fabricating them. These calculations enabled them to develop titanium dioxide crystals with high surface reactivity for use in solar cells and photocatalysis. Without the numerics, it is likely that countless experimental trials would have been required to grow the crystals.

(I came across this paper via Ross McKenzie's condensed matter blog)