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Simulations of nanocrystalline metals at the atomic scale. What can we do? What can we trust?

J. Schiøtz
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Abstract

In recent years it has become possible to study the properties of nanocrystalline metals through atomic-scale simulations of systems with realistic grain sizes. A brief overview of the main results is given, such as the observation of a reverse Hall-Petch effect - a softening of the metal when the grain size is reduced. The limitations of computer simulations are discussed, with a particular focus on the factors that may influence the reliability of this kind of simulations.

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J. Schiøtz. 2001-09-18. Simulations of nanocrystalline metals at the atomic scale. What can we do? What can we trust?. https://arxiv.org/abs/cond-mat/0109320

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