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Title: Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of SnI{sub 4}

The pressure-induced amorphization and subsequent recrystallization of SnI{sub 4} have been investigated using first principles molecular dynamics calculations together with high-pressure {sup 119}Sn 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 SnI{sub 4} under ambient conditions. Although high pressure structures of SnI{sub 4} 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.
Authors:
;  [1] ; ; ; ;  [2] ;  [3] ; ;  [4]
  1. Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5B2 (Canada)
  2. Advanced Photon Source, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439 (United States)
  3. School of Physics and Astronomy, Tel Aviv University, Ramat Aviv (Israel)
  4. Los Alamos National Laboratory, PO Box 1663 Bikini Atoll Road, Los Alamos, New Mexico 87545 (United States)
Publication Date:
OSTI Identifier:
22493167
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AMORPHOUS STATE; AMPLITUDES; ATOMS; COMPATIBILITY; CRYSTAL STRUCTURE; CRYSTALS; DENSITY OF STATES; ELECTRONS; IODINE; MOLECULAR DYNAMICS METHOD; PRESSURE RANGE MEGA PA 10-100; RECRYSTALLIZATION; TIN; TIN 119; X-RAY DIFFRACTION