Computational materials design and engineering

Abstract

Computational materials design integrates targeted materials process–structure and structure–property models in systems frameworks to meet specific engineering needs. Design inherently consists of many competing requirements that require judicious decisions regarding key tradeoffs. The goal of computational materials design is to apply the best scientific understanding to facilitate decisions regarding the optimal tradeoffs that meet desired needs in the most time and resource efficient manner. Mechanistic materials design models require adequate fidelity to determine the favourability of one design solution over another but also the ability to be extrapolated over large parameter space to search for design optima in unexplored terrain. Design processes must not only efficiently find optimal solutions, but quickly identify failures. More broadly, materials design can only be as successful as the ability to identify the correct requirements for an application, and those requirements must address not only performance but also qualification hurdles including prediction of manufacturing variation.