Virtual materials design using databases of calculated materials properties

Abstract

Materials design is most commonly carried out by experimental trial and error techniques. Current trends indicate that the increased complexity of newly developed materials, the exponential growth of the available computational power, and the constantly improving algorithms for solving the electronic structure problem, will continue to increase the relative importance of computational methods in the design of new materials. One possibility for utilizing electronic structure theory in the design of new materials is to create large databases of materials properties, and subsequently screen these for new potential candidates satisfying given design criteria. We utilize a database of more than 81 000 electronic structure calculations. This alloy database is combined with other published materials properties to form the foundation of a virtual materials design framework (VMDF). The VMDF offers a flexible collection of materials databases, filters, analysis tools and visualization methods, which are particularly useful in the design of new functional materials and surface structures. The applicability of the VMDF is illustrated by two examples. One is the determination of the Pareto-optimal set of binary alloy methanation catalysts with respect to catalytic activity and alloy stability; the other is the search for new alloy mercury absorbers.