Computational Materials Science

Computational materials use modelling, simulation, theory and informatics to understand science and engineering materials. These computer simulation methods use underlying models and estimates to understand physical behaviour in more complex situations than pure theory usually allows, and with more detail and precision than is often possible from experiments. Each method can be used independently to predict the properties and mechanisms of the material, to inform other simulation methods running separately or simultaneously, or to directly compare or contrast with the experimental results.

A significant sub-field of computational materials science is integrated computational materials engineering, which seeks to use computational results and methods in conjunction with experiments, focusing on industrial and commercial application. Key current themes in the field include new approaches due to data infrastructure, high-throughput content design and discovery, and a significant increase in computing power and a consistent history of supercomputing, to promote uncertainty and final decision-making across simulation, sharing simulation inputs and results.

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