|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Advances in Multi-Principal Elements Alloys X
||First-Principles-based High-Throughput Prediction of the Phase Stability of Refractory Complex Concentrated Alloys
||Zhaohan Zhang, Mu Li, John Cavin, Katharine Flores, Rohan Mishra
|On-Site Speaker (Planned)
The ability to predict the composition- and temperature-dependent stability of refractory complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural alloys. We propose that pairwise mixing enthalpies are a key descriptor for predicting the formation enthalpy of multicomponent solid solutions and apply it to screen over 20,000 compositions. We develop a database that contains the pairwise mixing enthalpies of 17 refractory elements with density-functional-theory (DFT) calculations and use these data to fit thermodynamic models that accurately predict the mixing enthalpies of BCC RCCAs. By combining the enthalpy models with DFT-calculated intermetallic enthalpies from the Materials Project database and using convex hull analyses, we can predict the ground-state phase given alloy composition and temperature. The predictions in NbTiZr-V-(Mo, Ta, Cr) systems agree well with experimental observations. Finally, we use this model to predict phase evolution in NbVZr-Tix (0 < x < 1), which are confirmed using laser processing.
||High-Entropy Alloys, Computational Materials Science & Engineering, High-Temperature Materials