|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Multiscale Diffusion Method for Simulations of Long-Time Defect Evolution with Application to Dislocation Climb
||Kristopher Baker, William Curtin
|On-Site Speaker (Planned)
In many problems, the evolution of crystalline extended defects is controlled by the flow of point defects through the crystal into the defect. Precise modeling of this behavior requires fully atomistic methods in the extended defect, but the flow of point defects entering the extended defect can be treated by coarse-grained methods. Here, a multiscale algorithm is presented, providing this coupling. Specifically, accelerated molecular dynamics of extended defect evolution is coupled to a diffusing point defect concentration field that captures the spatial and temporal scales of point defect motion in an evolving internal stress field. The algorithm is applied to vacancy absorption into an edge dislocation in aluminum, where vacancy accumulation in the core leads to nucleation of a double-jog that becomes a sink for additional vacancies. The method can also be applied to many problems associated with nucleation and growth due to accumulation of point defects in crystalline materials.
||Planned: A print-only volume