Accelerated identification of galvanic corrosion-inhibiting intermetallics in Al alloys via high-throughput DFT calculations and machine learning

2026-05-09

PRE

Haini Jin

Changmei Hao

Zhe Shen

Peng Kuai

Lina Han *

Yehua Jiang

Jing Feng

Yudong Sui *

DOI：10.1016/j.mtchem.2026.103678

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Abstract

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• A multi-step high-throughput computation and machine learning were conducted to discover binary IMCs inducing inhibitory HER. • Phase stability screening, galvanic corrosion sensitivity assessment, and density functional theory calculations for Esurf and ΔGHad, were carried out to build the ML dataset. • The HER-suppressing capabilities of cathodic binary IMCs were ranked according to their surface stability and predicted ΔGHad via ML.

Keywords:

intermetallic compounds

hydrogen evolution reaction

galvanic corrosion

density functional theory

machine learning

Accelerated identification of galvanic corrosion-inhibiting intermetallics in Al alloys via high-throughput DFT calculations and machine learning

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