First-principles structure prediction enables the computational discovery of materials with extreme, or exotic properties. A notable example being the dense hydrides, which, following computational searches, were found to exhibit high-Tc superconductivity. The rapid construction of ephemeral, or disposable, interatomic potentials, dramatically accelerates the exploration of energy landscapes, even accounting for the time to create the potentials. This approach is used to uncover a complex and overlooked phase of dense silane, suggesting that the binary hydrides should be revisited.
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Chris J. Pickard (2022) studied this question.
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