A Fast and Robust Method for Predicting the Phase Stability of Refractory Complex Concentrated Alloys using Pairwise Mixing Enthalpy
arXiv:2203.16002 · doi:10.1016/j.actamat.2022.118389
Abstract
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. Here, we present a model based on first-principles calculations to predict the thermodynamic stability of multicomponent equimolar solid solutions in a high-throughput manner and apply it to screen over 20,000 compositions. We develop a database that contains pairwise mixing enthalpy of 17 refractory metals using density-functional theory (DFT)-based total energy calculations. To these, we fit thermodynamic solution models that can accurately capture the mixing enthalpy of multicomponent BCC solid solutions. By comparing their energy with DFT-calculated enthalpy of intermetallics from the Materials Project database and using convex hull analyses, we identify the stable phase of any RCCA as a function of temperature. The predicted stability of NbTiZr, NbTiZrV, and NbTiZrVM (M = Mo,Ta,Cr) systems as a function of temperature agree well with prior experimental observations. We apply our model to predict the phase evolution in NbVZr-Tix (0 < x < 1), which is confirmed experimentally using a high-throughput, laser deposition-based synthesis technique. This method provides a fast and accurate way to estimate the phase stability of new RCCAs to expedite their experimental discovery.
31 pages, 7 figures
References in corpus (11)
- Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures
- The Alloy Theoretic Automated Toolkit: A User Guide
- AFLOW: An automatic framework for high-throughput materials discovery
- Generating derivative structures: Algorithm and applications
- Hybrid Monte Carlo/molecular dynamics simulation of a refractory metal high entropy alloy
- Evaluation of microstructure and mechanical property variations in AlxCoCrFeNi high entropy alloys produced by a high-throughput laser deposition method
- An efficient ab-initio quasiharmonic approach for the thermodynamics of solids
- Microstructural and compositional design principles for Mo-V-Nb-Ti-Zr multi-principal element alloys: a high-throughput first-principles study
- Machine learning formation enthalpies of intermetallics
- Efficient determination of solid-state phase equilibrium with the Mutli-Cell Monte Carlo method
- Equilibrium Phase Diagrams of Isostructural and Heterostructural Two-Dimensional Alloys from First Principles