Concurrent AtC Multiscale Modeling of Material Coupled Thermo-Mechanical Behaviors: A Review

Abstract

Advances in the field of processing and characterization of material behaviors are driving innovations in materials design at a nanoscale. Thus, it is demanding to develop physics-based computational methods that can advance the understanding of material Multiphysics behaviors from a bottom-up manner at a higher level of precision. Traditional computational modeling techniques such as finite element analysis (FE) and molecular dynamics (MD) fail to fully explain experimental observations at the nanoscale because of the inherent nature of each method. Concurrently coupled atomic to the continuum (AtC) multi-scale material models have the potential to meet the needs of nano-scale engineering. With the goal of representing atomistic details without explicitly treating every atom, the AtC coupling provides a framework to ensure that full atomistic detail is retained in regions of the problem while continuum assumptions reduce the computational demand. This review is intended to provide an on-demand review of the AtC methods for simulating thermo-mechanical behavior. Emphasis is given to the fundamental concepts necessary to understand several coupling methods that have been developed. Three methods that couple mechanical behavior, three methods that couple thermal behavior, and three methods that couple thermo-mechanical behavior is reviewed to provide an evolutionary perspective of the thermo-mechanical coupling methods.