High-Throughput CALPHAD: A Powerful Tool Towards Accelerated Metallurgy

• Published in: Frontiers in materials Vol. 9
• Main Authors: Ghassemali, Ehsan, Conway, Patrick L. J.
• Format: Journal Article
• Language: English
• Published: Frontiers Media S.A 01-04-2022
• Subjects: alloy design; Alloy designs; Alloy development; Alloying; Calculation of phase diagrams; Computational capacity; Conventional alloys; Design strategies; Entropy; high entropy alloy; High entropy alloys; High performance material; High-throughput; high-throughput approaches; machine learning; phase diagram; Phase diagrams
• ISSN: 2296-8016; 2296-8016
• DOI: 10.3389/fmats.2022.889771

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.