Diffusive molecular dynamics and its application to nanoindentation and sintering

作者：Li, Ju^*; Sarkar, Sanket; Cox, William T.; Lenosky, Thomas J.; Bitzek, Erik; Wang, Yunzhi

来源：Physical Review B, 2011, 84(5): 054103.

DOI：10.1103/PhysRevB.84.054103

• EMBEDDED-ATOM-METHOD
• INCIPIENT PLASTICITY
• DEFECTS
• DEFORMATION
• INDENTATION
• SIMULATIONS
• METALS

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.

• 出版日期2011-8-4
• 单位西安交通大学