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American Physical Society, Physical review B, 5(84), 2011

DOI: 10.1103/physrevb.84.054103

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Diffusive Molecular Dynamics and its Application to Nanoindentation and Sintering

Journal article published in 2011 by Ju Li ORCID, Sanket Sarkar, William T. Cox, Thomas J. Lenosky, Erik Bitzek, Yunzhi Wang
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

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.