Diffusive Molecular Dynamics and its Application to Nanoindentation and Sintering

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Engineering
Materials Science and Engineering
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Sarkar, Sanket
Cox, William
Lenosky, Thomas J
Bitzek, Erik
Wang, Yunzhi
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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.

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2011-08-04
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Suggested Citation: Li, J. et al. (2011). Diffusive molecular dynamics and its application to nanoindentation and sintering. Physical Review B. 84, 0514103. © 2011 American Physical Society http://dx.doi.org/10.1103/PhysRevB.84.054103
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