Data-driven Explorations of Materials Phase Stability for Improved Rational Design

Fueled by our abilities to compute materials properties and characteristics orders of magnitude faster than they can be measured and recent advancements in harnessing literature data, we are entering the era of the fourth paradigm of science: data-driven materials design. The Materials Project (www.materialsproject.org) uses supercomputing together with state-of-the-art quantum mechanical theory to compute the properties of all known inorganic materials and beyond, design novel materials and offer the data for free to the community together with online analysis and design algorithms. The current release contains data derived from quantum mechanical calculations for over 150,000 materials and millions of properties. The resource supports a growing community of data-rich materials research, currently supporting over 200,000 registered users and tens of millions of data records are served each day through the API. In this talk we will focus on our efforts relevant to vibrational properties and their connection to phase transformations. The Materials Project currently disseminates phonon dispersion curves for over 2,000 materials, including their corresponding entropy and heat capacity. The data has provided rich information on phase stability and even allowed for design of novel multiferroic materials. Formulating an automatic algorithm for identifying shortest path transformation between polymorphs, we are exploring the vast landscape of phonon-enabled, diffusion-less phase transformations; which is anticipated to aid the design of novel materials with emergent properties.