High-Throughput CALPHAD: A Powerful Tool Towards Accelerated Metallurgy

Abstract

Introduction of high entropy alloys or multi-principal element alloys around 15 years ago motivated revising conventional alloy design strategies and proposed new ways for alloy development. Despite significant research since then, the potential for new material discoveries using the MPEA concept has hardly been scratched. Given the number of available elements and the vastness of possible composition combinations, an unlimited number of alloys are waiting to be investigated! Discovering novel high-performance materials can be like finding a needle in a haystack, which demands an enormous amount of time and computational capacity. To overcome the challenge, a systematic approach is essential to meet the growing demand for developing novel high-performance or multifunctional materials. This article aims to briefly review the challenges, recent progress and gaps, and future outlook in accelerated alloy development, with a specific focus on computational high-throughput (HT) screening methods integrated with the Calculation of Phase Diagrams (CALPHAD) technique.

Cutting Edge High‐Throughput Synthesis and Characterization Techniques in Combinatorial Materials Science

“…Nanoindentation is a common characterization in the HT screening of high entropy alloys (or multi-principal element alloys). [75,77,168,169] Deng et al used nano-indentation to analyze the mechanical properties of the Zr-Cu-Al compositional spread, like modulus (E) and hardness (HR) as shown in Figure 23f. [54] They arranged a 3 × 3 nano-indentations array to measure the load-displacement data under a constant load, calculating the E and HR values.…”

Data-Driven Reactivity Predictions between a Solute and Solvent for Inorganic Crystal Growth in Solution

“…Moreover, the chemical phase in a liquid cannot be clearly identified from phase diagrams regardless of the occurrence of congruent or incongruent melting. The calculation of phase diagrams (CALPHAD) using thermodynamic models is also effective. − However, CALPHAD is expensive and encounters difficulties in constructing reaction models with regard to accuracy. Therefore, there is often difficulty in applying this method to consider the phase diagrams.…”

“…1,9 Here, the similarities and differences between solutes and fluxes are considered for flux selection. For example, the following eight factors are involved in the favorable construction of a reaction field for simple oxides (SOs): (1) electronegativity, (2) ionic radius, (3) ionic valence, (4) coordination number, (5) ionic bonding, (6) Dietzel's parameter, (7) lattice energy, and (8) acidity and basicity parameters. 9 The present flux selection guidelines indicate that information regarding the chemical properties of both solutes and fluxes is important to provide stable chemical phases for the solutes.…”