Design Novel High Entropy Alloys for Extreme-Condition Applications.

Using DFT, AIMD and ML potential to design superalloys and new high entropy alloys, with strength and corrosion resistance at high temperatures.

Alloys with superior mechanical properties above 900C and/or chemical inertness at temperatures above 700C are in demand for many current and emerging applications. This includes structural alloys which operate at temperatures higher than the current generations of Ni-based superalloys, and corrosion resistant alloys capable of high temperature operation over long periods in harsh chemical environments. In this project, we employ advanced computational techniques, including Density Functional Theory (DFT), Ab Initio Molecular Dynamics (AIMD), and Machine Learning (ML) potentials, to engineer innovative superalloys and high entropy alloys. These materials are meticulously designed to exhibit exceptional strength and remarkable resistance to corrosion, particularly at elevated temperatures

Fig. 1. Schematic of a High Entropy Alloy (HEA) structure.

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