Bridging the data–simulation gap

Prof. Simon Ringer’s atom probe team in the AMMRF at the University of Sydney are leading the world in developing methods to enable atomic-scale data from the atom probe to be fed into powerful simulations. These are used predict how a material’s structure will affect its properties.

Microcharacterisation provides considerable insight into how local microstructure variations in a material influence the way it behaves. However, predicting how to effectively manipulate microstructure to design materials with specific properties remains difficult and is still largely a matter of trial and error. This limits the potential use of information generated by microscopy for materials design.

A wide range of simulation techniques has been developed to model the properties of new and existing materials. However, modelling based on actual atomic scale data has not really been possible so far. Although the atom probe instruments collect excellent atomic-scale data in the correct format for modelling, the data itself is still imperfect, preventing it from being fed directly into the computational simulations. Our atom probe team’s work is changing all that. They have recently published a paper in Nature Communications on the analytical techniques they have developed. These take the raw atom probe data and process it using sophisticated mathematical techniques to align each atom to the crystal lattice.

This rectified data can then be incorporated into simulations to provide an accurate starting point for modelling structure–property relationships. This unique approach to materials engineering should markedly improve the efficiency of developing new high-performance materials.

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