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The interplay between diffusional and displacive atomic movements is a key to understanding deformation mechanisms and microstructure evolution in solids. The ability to handle the diffusional time scale and the structural complexity in these problems poses a general challenge to atomistic modeling. We present here an approach called diffusive molecular dynamics (DMD), which can capture the diffusional time scale while maintaining atomic resolution, by coarse-graining over atomic vibrations and evolving a smooth site-probability representation. The model is applied to nanoindentation and sintering, where intimate coupling between diffusional creep, displacive dislocation nucleation, and grain rotation are observed.
Li, J., Sarkar, S., Cox, W., Lenosky, T. J., Bitzek, E., & Wang, Y. (2011). Diffusive Molecular Dynamics and its Application to Nanoindentation and Sintering. Retrieved from https://repository.upenn.edu/mse_papers/214
Date Posted: 26 March 2012
This document has been peer reviewed.