Instabilities during solid-solid structural phase transformations provide guidance for the high-throughput materials discovery

Electronic and lattice instabilities are studied during the solid-solid phase transformations in materials subjected to a general stress. The elastic instability criterion is proposed. The instability criteria are useful for the high-throughput discovery of novel materials. Our findings reveal novel, more practical synthesis routes for new or known high-pressure phases under predictable nonhydrostatic loading, where competition of instabilities can serve for phase selection.