A Review of Multi-Scale Computational Modeling Tools for Predicting Structures and Properties of Multi-Principal Element Alloys

Abstract

Multi-principal element (MPE) alloys can be designed to have outstanding properties for a variety of applications. However, because of the compositional and phase complexity of these alloys, the experimental efforts in this area have often utilized trial and error tests. Consequently, computational modeling and simulations have emerged as power tools to accelerate the study and design of MPE alloys while decreasing the experimental costs. In this article, various computational modeling tools (such as density functional theory calculations and atomistic simulations) used to study the nano/microstructures and properties (such as mechanical and magnetic properties) of MPE alloys are reviewed. The advantages and limitations of these computational tools are also discussed. This study aims to assist the researchers to identify the capabilities of the state-of-the-art computational modeling and simulations for MPE alloy research.