Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of SnI4

H. Liu, J. S. Tse, M. Y. Hu, W. Bi, J. Zhao, E. E. Alp, M. Pasternak, R. D. Taylor, J. C. Lashley

Research output: Contribution to journalArticlepeer-review

Abstract

The pressure-induced amorphization and subsequent recrystallization of SnI4 have been investigated using first principles molecular dynamics calculations together with high-pressure 119Sn nuclear resonant inelastic x-ray scattering measurements. Above ∼8 GPa, we observe a transformation from an ambient crystalline phase to an intermediate crystal structure and a subsequent recrystallization into a cubic phase at ∼64 GPa. The crystalline-to-amorphous transition was identified on the basis of elastic compatibility criteria. The measured tin vibrational density of states shows large amplitude librations of SnI4 under ambient conditions. Although high pressure structures of SnI4 were thought to be determined by random packing of equal-sized spheres, we detected electron charge transfer in each phase. This charge transfer results in a crystal structure packing determined by larger than expected iodine atoms.

Original languageEnglish
Article number164508
JournalJournal of Chemical Physics
Volume143
Issue number16
DOIs
StatePublished - 28 Oct 2015

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