Atomistic simulations and observations
Grain boundaries - Theory and experimentation

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Atomistic simulations and observations


Grain boundaries - Theory and experimentation

Authors : Louisette PRIESTER, Jany THIBAULT-PENISSON

Publication date: June 10, 2010, Review date: March 26, 2024 | Lire en français

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5. Atomistic simulations and observations

The geometrical approach makes it possible to propose possible structures based on the study of "coincidence", i.e. symmetries. However, energetically favorable interface configurations can only be identified through a simulative approach to calculating the energy of a bicrystal.

The advantage of numerical simulations is that there are few restrictions on the type of joints studied. ,

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