Concurrent Atomistic-Continuum Model



Image created by Jiaxi Zhang
Concurrent multiscale models that couple atomistic and continuum calculations are useful for extending the spatial limitations of atomistic models, as well as for deriving effective continuum models. This work develops a concurrent atomistic-continuum computational model with an embedded crack in the atomistic domain. Molecular dynamics (MD) simulations are conducted in the atomistic domain, while the continuum domain is modeled using the finite element (FE) method. To bridge the time scale difference, the MD model is augmented by a novel strain-boost hyperdynamics accelerated time marching scheme. The concurrent model is used to evaluate the free energy density function for phase field modeling of crack propagation in crystalline materials.
Subhendu Chakraborty and Jiaxi Zhang
  • Coupled framework for atomistic-continuum concurrent models