2 research outputs found
Automated computation of materials properties
Materials informatics offers a promising pathway towards rational materials
design, replacing the current trial-and-error approach and accelerating the
development of new functional materials. Through the use of sophisticated data
analysis techniques, underlying property trends can be identified, facilitating
the formulation of new design rules. Such methods require large sets of
consistently generated, programmatically accessible materials data.
Computational materials design frameworks using standardized parameter sets are
the ideal tools for producing such data. This work reviews the state-of-the-art
in computational materials design, with a focus on these automated
frameworks. Features such as structural prototyping and
automated error correction that enable rapid generation of large datasets are
discussed, and the way in which integrated workflows can simplify the
calculation of complex properties, such as thermal conductivity and mechanical
stability, is demonstrated. The organization of large datasets composed of
calculations, and the tools that render them
programmatically accessible for use in statistical learning applications, are
also described. Finally, recent advances in leveraging existing data to predict
novel functional materials, such as entropy stabilized ceramics, bulk metallic
glasses, thermoelectrics, superalloys, and magnets, are surveyed.Comment: 25 pages, 7 figures, chapter in a boo