Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl4

Liu, Hanyu; Tse, John S.; Hu, Michael Y.; Bi, Wenli; Zhao, Jiyong; Alp, E. Ercan; Pasternak, Moshe; Taylor, R. Dean; Lashley, Jason C.

doi:10.1063/1.4934502

Title: Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl₄

Journal Article · Tue Oct 27 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4934502 · OSTI ID:1247547

Liu, Hanyu ^[1]; Tse, John S. ^[1]; Hu, Michael Y. ^[2]; Bi, Wenli ^[2]; Zhao, Jiyong ^[2]; Alp, E. Ercan ^[2]; Pasternak, Moshe ^[3]; Taylor, R. Dean ^[4]; Lashley, Jason C. ^[4]

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.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1247547

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 143; ISSN JCPSA6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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74 ATOMIC AND MOLECULAR PHYSICS
amorphous metals
amorphous state
crystal structure
high pressure
molecular dynamics

Title: Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl4

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References (38)

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Title: Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl₄