Journal
PHYSICAL REVIEW LETTERS
Volume 100, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.165502
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The role of temperature and anisotropy of the applied load in the pressure-induced transformations of alpha-cristobalite is investigated by means of first principles molecular dynamics combined with the metadynamics algorithm for the study of solid-solid phase transitions. We reproduce the transition to alpha-PbO(2) as found in experiments and we observe that the transition paths are qualitatively different and yield different products when a nonhydrostatic load is applied, giving rise to a new class of metastable structures with mixed tetrahedral and octahedral coordination.
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