Identification of synthesisable crystalline phases of water – a prototype for the challenges of computational materials design

Abstract

We discuss the identification of experimentally realisable crystalline phases of water to outline and contextualise some of the diverse building blocks of a computational materials design process. The example of water ice allows us to highlight important challenges and to discuss recent steps towards their resolution. Starting with an extensive database-driven computational search for (meta-)stable crystalline phases, we use dimensionality-reduction techniques to visualise and rationalise the configuration space of ice, screen for promising candidates for thermodynamic stability, and, finally, touch upon accurate, predictive determination of relative stabilities. We conclude by highlighting some of the open problems in practical computational materials design.