Natural Occurrence Score (NOS): A Unified Screening Framework for Intermetallic Coating Candidates

This work introduces the Natural Occurrence Score (NOS), a computational screening framework designed to bridge the gap between theoretical materials discovery and large-scale industrial deployment. The NOS integrates thermodynamic stability, mechanical performance, and crustal abundance into a single composite metric. Applied to high-throughput data from the Materials Project, the framework identifies Al13Fe4 and Zn13Fe as leading candidates for industrial coating applications. A sensitivity analysis demonstrates robustness of the ranking against weight variations, and benchmarking against traditional selection approaches highlights the advantage of incorporating abundance constraints.