Computational Prediction of Superconducting and Superhard Materials

High pressure opens the door towards the synthesis of materials with unique properties, e.g. superconductivity, hydrogen storage media, high energy density and superhard materials. Under pressure elements that would not normally combine may form stable compounds or they may mix in novel proportions. As a result, we cannot use our chemical intuition developed at 1 atmosphere to predict phases that become stable when compressed. To facilitate the prediction of the crystal structures of novel materials, without any experimental information, we have developed the XtalOpt evolutionary algorithm for crystal structure prediction. XtalOpt has been applied to predict the structures of unique hydrides that become stable at pressures attainable in diamond anvil cells. The electronic structure and propensity for high-temperature superconductivity of these phases is analyzed via quantum-mechanics based calculations. We also describe the recent extension of XtalOpt towards the prediction of superhard materials, and the computational discovery of 43 superhard phases of carbon.

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