Pareto-optimal alloys

TL;DR

This paper introduces a comprehensive database of over 64,000 metallic alloys with key properties and applies Pareto optimization to identify alloys that best balance stability, compressibility, and cost, aiding materials discovery.

Contribution

It provides a large, first-principles calculated alloy database and demonstrates the use of Pareto optimization for multi-property material selection.

Findings

Identified Pareto-optimal alloys balancing properties and price.

Established a database with lattice parameters, bulk moduli, and heats of formation.

Applied economic theory concepts to materials science.

Abstract

Large databases that can be used in the search for new materials with specific properties remain an elusive goal in materials science. The search problem is complicated by the fact that the optimal material for a given application is usually a compromise between a number of materials properties and the price. In this letter we present a database consisting of the lattice parameters, bulk moduli, and heats of formation for over 64,000 ordered metallic alloys, which has been established by direct first-principles density-functional-theory calculations. Furthermore, we use a concept from economic theory, the Pareto-optimal set, to determine optimal alloy solutions for the compromise between low compressibility, high stability and price.