Atomistic Modelling of Defects in Metals from Hard Spheres to DFT

Abstract

We discuss the development of the atomic level modelling of defects in metallic materials over the last fifty years and assess the contribution towards understanding of their mechanical behaviour. The three major themes are: Description of atomic bonding and the limits this imposes on what can be studied by modelling, interpretation of the results and relation between calculations and experiments. First we discuss the development starting from hard-sphere models, through pair-potentials, many-body central-force potentials, tight-binding methods up to the DFT based calculations and show for each significant contributions albeit on different levels. In interpretation we are particularly interested in paths towards development of theoretical models that have been enabled by computer modelling. Finally, we emphasize that the link with experiment is crucial for both the validation of the studies and for the motivation of new investigations. Such experiments need to involve all levels, starting with atomic, such as HREM, up to macroscopic, such as studies of orientation dependencies of yielding in single and polycrystals.

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