Atomistic-To-Continuum Simulation of Au-MoS2 -Au Atomristor Via Coupled MD-FEM Framework

We present a coupled Reactive Molecular Dynamics (MD) and Finite Element Method (FEM) multiscale simulation framework for modeling Au / MoS<inf>2</inf> / Au memristor devices. Atomic structures corresponding to different resistance states are obtained by applying voltages within our Reactive MD framework. Subsequently, a python-based workflow is used to voxelise atomic structures for macroscopic electro-thermal FEM simulation. The resulting temperature profiles from FEM simulations are fed back into Reactive MD cycles in an iterative way, enabling dynamic coupling between atomic structure evolution and device-scale thermal effects. We show that the coupled MD-FEM framework can provide realistic atomistic insights into the current-voltage characteristics of reported experiments, which cannot be fully captured by MD or FEM simulations alone. This integrated framework serves as a predictive, atom-to-continuum modeling tool for the designing of the Au / MoS<inf>2</inf>/ Au memristive devices.