|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Kinetic Monte Carlo Enabled Modeling of Diffusion Assisted Plastic Deformation
||James Martino, Srinath Chakravarthy
|On-Site Speaker (Planned)
Many phenomena such as solute strengthening in lightweight alloys and alloyed high strength steels are controlled by quantum mechanical interactions of solutes or impurities with defects (dislocations, grain boundaries, interfaces, or cracks). The local stresses driving these atomic-scale processes are determined by behavior occurring at much larger spatial and temporal scales. To allow atomistic resolution at large spatial scales, we will use a “Coupled Atomistic/Discrete-Dislocation” (CADD) to represent defects while handling dislocation plasticity at both atomistic and continuum scales. Kinetic Monte Carlo (KMC) is used as the temporal scale buffer between the continuum and atomistic regions of the model as a general-purpose approach to couple the disparate temporal scales in concurrent multi-scale simulations. A domain with an initial Gaussian distribution of vacancies is considered and details are presented for the temporal evolution of vacancy concentrations for domains represented by (a) FEM/KMC, (b) KMC/MD and (c) FEM/KMC/MD.
||Planned: Supplemental Proceedings volume