Prediction of Equilibrium Phase, Stability and Stress-Strain Properties in Co-Cr-Fe-Ni-Al High Entropy Alloys Using Artificial Neural Networks

Abstract

High entropy alloys (HEAs) are still a largely unexplored class of materials with high potential for applications in various fields. Motivated by the huge number of compounds in a given HEA class, we develop machine learning techniques, in particular artificial neural networks, coupled to ab initio calculations, in order to accurately predict some basic HEA properties: equilibrium phase, cohesive energies, density of states at the Fermi level and the stress-strain relation, under conditions of isotropic deformations. Known for its high tensile ductility and fracture toughness, the Co-Cr-Fe-Ni-Al alloy has been considered as a test candidate material, particularly by adjusting the Al content. However, further enhancement of the microstructure, mechanical and thermal properties is possible by modifying also the fractions of the base alloy. Using deep neural networks, we map structural and chemical neighborhood information onto the quantities of interest. This approach offers the possibility for an efficient screening over a huge number of potential candidates, which is essential in the exploration of multi-dimensional compositional spaces.

Feature selection procedures for combined density functional theory—artificial neural network schemes

“…Neither large-scale experimental approaches nor high throughput computing can fully account for classes of systems even with relatively few degrees of freedom like e.g. high entropy alloys [1,2], domain or defect distribution in low dimensional systems [3], finding optimal catalysis sites [4] and docking ligand candidates to a receptor [5].…”