During the corrosion of Hf₆Ta₂O₁₇ by CMAS, stable corrosion products—CaTa₂O₆ and HfSiO₄ form at the interface, which hinder further corrosion of Hf₆Ta₂O₁₇ by CMAS. This mechanism successfully explains the excellent CMAS corrosion resistance of the Hf₆Ta₂O₁₇ thermal barrier coating.

To establish a model that can accurately predict the performance of magnesium anode alloy materials using material structural information and accelerate the screening of magnesium alloys, this paper proposes an alloy design process, as shown in Figure 1. This method can also be applied to the design of other types of alloy materials.

Python graphics processing unit-accelerated molecular dynamics software is a molecular simulation platform developed for soft matter by integrating multiscale/coarse-grained models and methods, which can be used for the design and screening of advanced materials of polymer, biomolecule, colloids, etc.

Coupling deep generative models with Pareto optimization, we uncover eight multiprincipal element alloys that outperform existing strength–toughness records after only three design–test cycles, showcasing a rapid data-efficient route to balanced-property alloy discovery across high-dimensional composition spaces.