Theoretical Design Aspects in High‐Entropy Materials

Abstract

High-entropy materials (HEMs), including high-entropy alloys (HEAs), high-entropy ceramics (HECs), and other materials with high chemical configurational entropy, are a new set of materials with their design space concentrated in the center of multicomponent phase diagrams. Computational modeling can employ density functional theory (DFT)-based methods, molecular dynamic (MD) simulations, Monte Carlo simulations, calculation of phase diagrams, surrogate models from machine learning methods, simplified models based on physical assumptions, or other methods. This chapter introduces how computational tools are applied in HEMs. Lattice distortions in a HEM are usually characterized by two types of information. One is the distribution of chemical bond length; the other is the distribution of atom displacements from their ideal lattice positions. Both DFT-based methods and MD simulations can be used to predict thermal properties. The calculation of thermal expansion is highly correlated with the calculation of temperature-dependent thermodynamic properties in DFT-based scenario.