About this Abstract |
Meeting |
2nd World Congress on High Entropy Alloys (HEA 2021)
|
Symposium
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2nd World Congress on High Entropy Alloys (HEA 2021)
|
Presentation Title |
Predicting Phase Stability of Refractory Complex Concentrated Alloys with Pairwise Mixing Enthalpy |
Author(s) |
Zhaohan Zhang, Mu Li, John Cavin, Katharine Flores, Rohan Mishra |
On-Site Speaker (Planned) |
Zhaohan Zhang |
Abstract Scope |
We present a first-principles-based method to predict refractory complex concentrated alloys (RCCAs) that are expected to form a single-phase solid solution as opposed to a mixture of solid solution and intermetallic phases. We find that the formation enthalpy of BCC solid solution in 20 RCCAs can be predicted with a mean absolute error of 0.015 eV/atom by using a regular solution model applied to pairwise mixing enthalpy obtained from density-functional-theory calculations. We then use this model to estimate the formation enthalpy of over 20,000 RCCAs. They are further combined with the formation enthalpy of binary and ternary intermetallics that are reported in databases, such as Materials Project, to identify the stable phases expected to form at any given RCCA composition and temperature. We will discuss the accuracy of the model with existing RCCAs, and also new alloy libraries involving NbVZrMx (M = Ti, Ta; x = 0 – 1). |
Proceedings Inclusion? |
Undecided |