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Atomistic computer simulations of the mobility and nanomechanics of grain boundaries

In this project we study grain boundaries by using atomistic computer simulations. Using primarily, molecular dynamics simulations the energetics and mobility in the Cu and Al systems are examined in close collaboration with experimental works. In shear-coupled motion setups grain boundary phases of various grain boundary types are examined.

It is well known that grain boundaries influence the macroscopic properties of metals, for example by interacting with dislocations or by controlling grain growth kinetics by their mobility. How this depends on the atomic structure, though, is still a topic of active research.

In this project, we employ atomistic computer simulations to study grain boundaries. Primarily, molecular dynamics simulations are used to study energetics and mobility in the Cu and Al systems in close collaboration with experimental works in the GB-CORRELATE project. Grain boundary phases of various grain boundary types are examined, for example in shear-coupled motion setups.

Additionally, we investigate how the change of grain boundary structure, ranging from atomic arrangements to faceting transitions, can influence mechanical deformation mechanisms due to interactions with dislocations. These insights will drive future efforts to engineer the grain boundaries to obtain favorable properties.

Fig. 1: Grain boundary faceting in a Σ5 copper grain boundary induced by alloying of silver suppresses twin growth under tensile loading.

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