Advances in experimental high-pressure techniques has recently led to the discovery of numerous new metastable materials with exciting properties, ranging from unexpected stoichiometries in simple systems to reports of record breaking superconductivity in hydride materials. Theoretical methods often play a central role in such efforts, since a thorough experimental <i>in situ</i> characterization of a material at extreme pressures is challenging. Crystal structure prediction methods such as the minima hopping algorithm in conjunction with <i>ab initio</i> calculations are essential tools to assess the composition, structure and properties of high-pressure compounds. I will present the discovery of high-pressure intermetallics in ambient-immiscible systems, and illustrate how novel high-pressure compounds can be predicted on a large scale.

Computational discovery of high-pressure materials

254th National Meeting (2017)

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