Exploration of the High Entropy Alloy Space as a Constraint Satisfaction Problem
Abstract
High Entropy Alloys (HEAs), Multi-principal Component Alloys (MCA), or Compositionally Complex Alloys (CCAs) are alloys
that contain multiple principal alloying elements. While many HEAs have been shown to have unique properties, their discovery
has been largely done through costly and time-consuming trial-and-error approaches, with only an infinitesimally small fraction
of the entire possible composition space having been explored. In this work, the exploration of the HEA composition space
is framed as a Continuous Constraint Satisfaction Problem (CCSP) and solved using a novel Constraint Satisfaction Algorithm
(CSA) for the rapid and robust exploration of alloy thermodynamic spaces. The algorithm is used to discover regions in the HEA
Composition-Temperature space that satisfy desired phase constitution requirements. The algorithm is demonstrated against a new (TCHEA1) CALPHAD HEA thermodynamic database. The database is first validated by comparing phase stability predictions
against experiments and then the CSA is deployed and tested against design tasks consisting of identifying not only single phase
solid solution regions in ternary, quaternary and quinary composition spaces but also the identification of regions that are likely to
yield precipitation-strengthened HEAs.
Description
This repository contains the pre-print manuscript, as well as supplementary material, including a data set of alloys reported elsewhere and investigated in this work. Specifically, the data set contains compositions and references as well as reported phase stability, in comparison with the predicted phase stability using Computational Thermodynamics software (Thermo-Calc) and the commercial thermodynamic database TCHEA1.Department
Materials Science and EngineeringCollections
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