Atomistic simulations – in which the position, velocity, and energy (among others) of each atom within a group of atoms subjected to various types of external constraints (e.g., displacement, temperature, stress) can be predicted – are particularly suited to study the response of nanocrystalline (NC) materials. Indeed, the size of numerically generated microstructures, typically varying from ~105 up to ~3.106 atoms, is sufficient to study both local processes, such as the emission of a dislocation from bicrystals, and larger scale processes, such as grain growth via grain boundary coalescence. The amazing predictive capabilities provided by atomistic simulations are unfortunately limited (1) by their computational cost and (2) by the description of the interaction between atoms via use of an energy potential function.
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Cherkaoui, M., Capolungo, L. (2009). Predictive Capabilities and Limitations of Molecular Simulations. In: Atomistic and Continuum Modeling of Nanocrystalline Materials. Springer Series in Materials Science, vol 112. Springer, Boston, MA. https://doi.org/10.1007/978-0-387-46771-9_4
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