Abstract
Using an elementary case study of stress-induced structural instability in a crystal we discuss how collective response to large-strain deformation at the atomic level can give insights into the mechanistic nature of shear localization. Stability criteria and reaction pathway sampling are used to probe saddle-point configurations, both local spatial coordinates and activation energy barriers, to optimally extract the information available from molecular dynamics simulations.
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Yip, S. Soft-Mode Scenarios of Shear Localization: Atomic-Level Landscapes. J Stat Phys 125, 1109–1120 (2006). https://doi.org/10.1007/s10955-006-9030-1
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DOI: https://doi.org/10.1007/s10955-006-9030-1