The Phase Field Method: Mesoscale Simulation Aiding Material Discovery

Abstract

Mesoscale modeling and simulation approaches provide a bridge from atomic-scale methods to the macroscale. The phase field (PF) method has emerged as a powerful and popular tool for mesoscale simulation of microstructure evolution, and its use is growing at an ever-increasing rate. While initial research using the PF method focused on model development, as it has matured it has been used more and more for material discovery. In this review we focus on applying the PF method for material discovery. We start with a brief summary of the method, including numerical approaches for solving the PF equations. We then give seven examples of the application of the PF method for material discovery. We also discuss four barriers to its use for material discovery and provide approaches for how these barriers can be overcome. Finally, we detail four lessons that can be learned from the examples on how best to apply the PF method for material discovery.