LAUSR

Abstract In this paper, a novel coupling technique is developed in continuum–atomistic multi-scale analysis of temperature field problems. In this manner, a new thermostat is introduced based on the single-atom sub-system, where its capability to control the temperature and produce the canonical ensemble is investigated. Moreover, the performance of proposed thermostat is verified by comparing the distribution of velocities to the Maxwell-Boltzmann distribution. The single-atom sub-system thermostat is then incorporated into the concurrent multi-scale model to relate the temperature field between the continuum and atomistic domains with complex lattice thermal fields. In order to illustrate the capability of proposed coupling continuum–atomistic model, the multi-scale analysis is performed through several numerical examples at various temperature fields and the results are compared with those obtained from the full atomistic model and finite element simulation. Finally, the continuum–atomistic multi-scale technique is applied in numerical simulation of the lattice heat conduction in two-dimensional phononic nano-structures.