Materials informatics for the screening of multi-principal elements and high-entropy alloys

Abstract

The field of multi-principal element or (single-phase) high-entropy (HE) alloys has recently seen exponential growth as these systems represent a paradigm shift in alloy development, in some cases exhibiting unexpected structures and superior mechanical properties. However, the identification of promising HE alloys presents a daunting challenge given the associated vastness of the chemistry/composition space. We describe here a supervised learning strategy for the efficient screening of HE alloys that combines two complementary tools, namely: (1) a multiple regression analysis and its generalization, a canonical-correlation analysis (CCA) and (2) a genetic algorithm (GA) with a CCA-inspired fitness function. These tools permit the identification of promising multi-principal element alloys. We implement this procedure using a database for which mechanical property information exists and highlight new alloys having high hardnesses. Our methodology is validated by comparing predicted hardnesses with alloys fabricated by arc-melting, identifying alloys having very high measured hardnesses.

Nonstoichiometric Multicomponent Nitride Thin Films

“…However, new strategies/approaches are needed to quickly navigate the path between properties that sensitively depend on composition and exquisitely designed microstructures [7,23,24] . For example, applying machine learning algorithms to identify trends in large datasets (from both theoretical simulations [25] and experimental work [26] ) and also to make predictions on HEAs has not yet been fully studied [24,27] .…”

Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

“…It replaces the trial-and-error methodology, accelerates the discovery of new materials and dramatically decreases the time, effort and cost of developing new alloys. 31,48,[59][60][61][62][63][64][65][66][67] The main focus of this paper is the investigation of the thermodynamic properties for the bcc-based Cr-Ta-Ti-V-W derivative HEAs from first-principles calculations. We employ a combination of methods that allows investigating the phase stability at finite temperature for different compositions, namely density-functional theory (DFT), cluster expansion (CE) and canonical Monte-Carlo (MC) simulations.…”

Microstructure and Mechanical Properties of TaNbVTiAlx Refractory High-Entropy Alloys

“…While when the VEC ≥ 8, the HEAs are mainly FCC solid solution phase. The calculation formula for the main parameters is as follows [ 33 ]: where i and j represent different component elements; R is expressed as the gas constant (8.314 J/(K*mol)); c i and c j are the atomic fraction of the i and j component in the alloy; (ΔH mix )ij is the enthalpy of mixing of the two elements i and j [ 34 ]; (Tm)i is the theoretical melting temperature of the i component element; VECi is the valence electron concentration of the i component element [ 31 ].…”