First-Principles Modeling of Structural and Mechanical Properties of High-Entropy Borides

High-Entropy Materials are of substantial interest due to their desirable properties, which include stability at high temperatures, oxidation resistance, high hardness, to name a few. However, an accurate prediction of the properties of these materials is particularly challenging due to the number of combinatoric possibilities – both in structure and composition. To overcome the challenge, we consider two distinct structural generation techniques, Special Quasi-Random Structures (SQS) and Automated FLOW Partial Occupation (AFLOW-POCC), as well as a quantity known as the Entropy Forming Ability to predict the synthesizability of high-entropy materials. Since these materials are stabilized by entropy effect at high temperature, harmonic phonon approximations can fail. We thereby also explore ab initio molecular dynamics (AIMD) calculations to predict the dynamic properties and PVT curves. We believe that each of these techniques utilized in conjunction enables powerful predictive power of high-entropy material properties for laboratory verification.