Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl4
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. As a result, this charge transfer results in a crystal structure packing determined by larger than expected iodine atoms. (C) 2015 AIP Publishing LLC.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1247547
- Alternate Identifier(s):
- OSTI ID: 1224337
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 143; Journal Issue: 16; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; crystal structure; high pressure; amorphous state; amorphous metals; molecular dynamics
Citation Formats
Liu, Hanyu, Tse, John S., Hu, Michael Y., Bi, Wenli, Zhao, Jiyong, Alp, E. Ercan, Pasternak, Moshe, Taylor, R. Dean, and Lashley, Jason C. Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl4. United States: N. p., 2015.
Web. doi:10.1063/1.4934502.
Liu, Hanyu, Tse, John S., Hu, Michael Y., Bi, Wenli, Zhao, Jiyong, Alp, E. Ercan, Pasternak, Moshe, Taylor, R. Dean, & Lashley, Jason C. Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl4. United States. https://doi.org/10.1063/1.4934502
Liu, Hanyu, Tse, John S., Hu, Michael Y., Bi, Wenli, Zhao, Jiyong, Alp, E. Ercan, Pasternak, Moshe, Taylor, R. Dean, and Lashley, Jason C. Tue .
"Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl4". United States. https://doi.org/10.1063/1.4934502. https://www.osti.gov/servlets/purl/1247547.
@article{osti_1247547,
title = {Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl4},
author = {Liu, Hanyu and Tse, John S. and Hu, Michael Y. and Bi, Wenli and Zhao, Jiyong and Alp, E. Ercan and Pasternak, Moshe and Taylor, R. Dean and Lashley, Jason C.},
abstractNote = {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.},
doi = {10.1063/1.4934502},
journal = {Journal of Chemical Physics},
number = 16,
volume = 143,
place = {United States},
year = {Tue Oct 27 00:00:00 EDT 2015},
month = {Tue Oct 27 00:00:00 EDT 2015}
}
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Works referencing / citing this record:
Do SnI 4 molecules deform on heating and pressurization in the low-pressure crystalline phase?
journal, October 2019
- Naruta, Hiroki; Fuchizaki, Kazuhiro; Wakabayashi, Daisuke
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