2:45 PM - 3:00 PM
[1F05] Analysis of SIA cluster transformation in fcc-Cu by on-the-flu kinetic Monte Calro
Keywords:Molecular dynamics, stacking fault loop, on-the-fly kMC, Crystal defect, Cascade damage
On-the-fly kinetic Monte Carlo method, which can reproduce phenomena longer than the MD timescale while accurately treating atomic fidelity, was used to simulate the morphological transformations of SIA clusters in Cu.
By regular introduction of a threshold for the activation energy in the saddle point search, we developed an algorithm that selects events with large activation energies that lead to the phenomenon of interest, even in systems with a mixture of large and small activation energies.
As a result, the transformations to the stable form were confirmed with a probability 40 times higher than that of the conventional SEAKMC, and the majority of the initial transformation to the stable form beyond the MD time was found to be Frank-Loop.
By regular introduction of a threshold for the activation energy in the saddle point search, we developed an algorithm that selects events with large activation energies that lead to the phenomenon of interest, even in systems with a mixture of large and small activation energies.
As a result, the transformations to the stable form were confirmed with a probability 40 times higher than that of the conventional SEAKMC, and the majority of the initial transformation to the stable form beyond the MD time was found to be Frank-Loop.