Corrosion-resistant aluminum alloy design through machine learning combined with high-throughput calculations

Abstract: Efficiently designing lightweight alloys with combined high corrosion resistance and mechanical properties remains an enduring topic in materials engineering. To this end, ML coupled ab-initio calculations is proposed within this study. Due to the inadequate accuracy of conventional stress-strain ML models caused by corrosion factors, a novel reinforcement self-learning ML algorithm (accuracy R2 >0.92) is developed. Then, a strategy that integrates ML models, calculated energetics and mechanical moduli is implemented to optimize the Al alloys. Next, this Computation Designed Corrosion-Resistant Al alloy is fabricated that verified the simulation. The performance (elongation reaches ~30%) is attributed to the H-captured Al-Sc-Cu phases (-1.44 eV H-1) and Cu-modified {\eta}/{\eta}' precipitation inside the grain boundaries (GBs). The developed Al-Mg-Zn-Cu interatomic potential (energy accuracy 6.50 meV atom-1) proves the cracking resistance of the GB region enhanced by Cu-modification. Conceptually, our strategy is of practical importance for designing new alloys exhibiting corrosion resistance and mechanical properties.