Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl4
- Univ. of Saskatchewan, Saskatoon, SK (Canada)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Tel Aviv Univ., Ramat Aviv (Israel)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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. As a result, this charge transfer results in a crystal structure packing determined by larger than expected iodine atoms. (C) 2015 AIP Publishing LLC.
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC02-06CH11357
- OSTI ID:
- 1247547
- Alternate ID(s):
- OSTI ID: 1224337
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 16; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Do SnI 4 molecules deform on heating and pressurization in the low-pressure crystalline phase?
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journal | October 2019 |
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