Concurrent Atomistic/Continuum Simulation of Thermo-Mechanical Coupling Phenomena

The concurrent methods for coupling molecular dynamics with continuum thermodynamics offer a myriad of challenging problems, mostly related with energy transmission, wave reflection, and damage propagation at the interfaces between the continuum description and the discrete description. In this work, by virtue of the atomistic field theory (AFT), we present an analysis to reconcile the compatibility between atomic region and continuum region and to calculate the matching temperature field of a heat conduction problem in a concurrent atomistic/continuum system. First, formulation of AFT with finite temperature and its corresponding finite element implementation are briefly introduced. Then we develop a new explicit algorithm with multiple-time-scale procedure to treat interfaces between atomic and continuum regions. Finally, AFT with this special algorithm is employed to investigate a thermal-mechanical coupling problem. This work provides a more fundamental understanding of thermomechanical phenomena at the interface between atomic and continuum regions.