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Light-weight alloys are essential pillars of transportation technologies.They also play a crucial role to achieve a more green and cost-effectiveaerospace technologies. Magnesium-lithium-aluminum (Mg-Li-Al) alloys areauspicious candidates due to their promising mechanical strengths at lowdensities. We herein present a systematic first-principles investigation of theMg-Li-Al-based alloys to provide insights for designing ultra-stronglight-weight alloys. Initial analysis indicates that the Mg-Li-Al mixtures arenot thermally stabilized into random-solid solutions. Following this hint, thebase-centered cubic (BCC)-based intermetallics of Mg, Li and Al areinvestigated for their thermal and elastic stabilities.Three simple figures ofmerits are used to further assess their mechanical strengths. Themost-frequently observed intermetallics are used to predict the yield strengthof the hetero-structures from the recent experimental works. The rule of mixingworks reasonable well to predict the mechanical properties of complexstructures starting from isolated intermetallics.

Engineering ultra-strong Mg-Li-Al-based light-weight alloys from first principles