Materials informatics for the design of novel coatings

Rational selection of materials in coating design, to achieve desired properties and performance, remains as a scientific challenge. Although the empirical trial-and-error approach is widely used in coating fabrication, modeling-based methods, such as first-principles calculation, need to be explored and developed. In this paper, we present a novel approach for the design of hard coatings using elastic properties of transition-metal nitrides calculated from first-principles density functional theory. The hardness and ductility trends in these materials are identified using physical and empirical criteria, and validated with experimental observations. Applications of the property trends to materials selection for hard coatings demonstrate that this approach can be used, not only to interpret existing experimental observations, but also to predict new materials with the desired properties for coating design.