An Atomistic-to-Continuum Coupling Method for Heat Transfer in Solids

In this work, we present a seamless, energy-conserving method to couple atomistic and continuum representations of a temperature field in a material. This technique allows a molecular dynamics simulation to be used in localized regions of the computational domain, surrounded and overlaid by a continuum finite element representation. Thermal energy can pass between the two regions in either direction, making larger simulations of nanoscale thermal processes possible. We discuss theoretical developments and numerical implementation details. In addition, we present and analyze a set of representative simulations.