Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study

Matthew P. Kroonblawd; Batikan Koroglu; Joseph M. Zaug; Philip F. Pagoria; Nir Goldman; Eran Greenberg; Vitali B. Prakapenka; Martin Kunz; Sorin Bastea; Elissaios Stavrou

doi:10.1063/1.5030713

Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study

Matthew P. Kroonblawd, Batikan Koroglu, Joseph M. Zaug, Philip F. Pagoria, Nir Goldman, Eran Greenberg, Vitali B. Prakapenka, Martin Kunz, Sorin Bastea, Elissaios Stavrou

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

Ammonium perchlorate NH₄ClO₄ (AP) was studied using synchrotron angle-dispersive X-ray powder diffraction (XRPD) and Raman spectroscopy. A diamond-anvil cell was used to compress AP up to 50 GPa at room temperature (RT). Density functional theory (DFT) calculations were performed to provide further insight and comparison to the experimental data. A high-pressure barite-type structure (Phase II) forms at ≈4 GPa and appears stable up to 40 GPa. Refined atomic coordinates for Phase II are provided, and details for the Phase I → II transition mechanics are outlined. Pressure-dependent enthalpies computed for DFT-optimized crystal structures confirm the Phase I → II transition sequence, and the interpolated transition pressure is in excellent agreement with the experiment. Evidence for additional (underlying) structural modifications include a marked decrease in the Phase II b′-axis compressibility starting at 15 GPa and an unambiguous stress relaxation in the normalized stress-strain response at 36 GPa. Above 47 GPa, XRD Bragg peaks begin to decrease in amplitude and broaden. The apparent loss of crystalline long-range order likely signals the onset of amorphization. Three isostructural modifications were discovered within Phase II via Raman spectroscopy. A revised RT isothermal phase diagram is discussed based on the findings of this study.

Original language	English
Article number	034501
Journal	Journal of Chemical Physics
Volume	149
Issue number	3
DOIs	https://doi.org/10.1063/1.5030713
State	Published - 21 Jul 2018
Externally published	Yes

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title = "Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study",

abstract = "Ammonium perchlorate NH4ClO4 (AP) was studied using synchrotron angle-dispersive X-ray powder diffraction (XRPD) and Raman spectroscopy. A diamond-anvil cell was used to compress AP up to 50 GPa at room temperature (RT). Density functional theory (DFT) calculations were performed to provide further insight and comparison to the experimental data. A high-pressure barite-type structure (Phase II) forms at ≈4 GPa and appears stable up to 40 GPa. Refined atomic coordinates for Phase II are provided, and details for the Phase I → II transition mechanics are outlined. Pressure-dependent enthalpies computed for DFT-optimized crystal structures confirm the Phase I → II transition sequence, and the interpolated transition pressure is in excellent agreement with the experiment. Evidence for additional (underlying) structural modifications include a marked decrease in the Phase II b′-axis compressibility starting at 15 GPa and an unambiguous stress relaxation in the normalized stress-strain response at 36 GPa. Above 47 GPa, XRD Bragg peaks begin to decrease in amplitude and broaden. The apparent loss of crystalline long-range order likely signals the onset of amorphization. Three isostructural modifications were discovered within Phase II via Raman spectroscopy. A revised RT isothermal phase diagram is discussed based on the findings of this study.",

author = "Kroonblawd, {Matthew P.} and Batikan Koroglu and Zaug, {Joseph M.} and Pagoria, {Philip F.} and Nir Goldman and Eran Greenberg and Prakapenka, {Vitali B.} and Martin Kunz and Sorin Bastea and Elissaios Stavrou",

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doi = "10.1063/1.5030713",

language = "英语",

volume = "149",

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T1 - Effects of pressure on the structure and lattice dynamics of ammonium perchlorate

T2 - A combined experimental and theoretical study

AU - Kroonblawd, Matthew P.

AU - Koroglu, Batikan

AU - Zaug, Joseph M.

AU - Pagoria, Philip F.

AU - Goldman, Nir

AU - Greenberg, Eran

AU - Prakapenka, Vitali B.

AU - Kunz, Martin

AU - Bastea, Sorin

AU - Stavrou, Elissaios

PY - 2018/7/21

Y1 - 2018/7/21

N2 - Ammonium perchlorate NH4ClO4 (AP) was studied using synchrotron angle-dispersive X-ray powder diffraction (XRPD) and Raman spectroscopy. A diamond-anvil cell was used to compress AP up to 50 GPa at room temperature (RT). Density functional theory (DFT) calculations were performed to provide further insight and comparison to the experimental data. A high-pressure barite-type structure (Phase II) forms at ≈4 GPa and appears stable up to 40 GPa. Refined atomic coordinates for Phase II are provided, and details for the Phase I → II transition mechanics are outlined. Pressure-dependent enthalpies computed for DFT-optimized crystal structures confirm the Phase I → II transition sequence, and the interpolated transition pressure is in excellent agreement with the experiment. Evidence for additional (underlying) structural modifications include a marked decrease in the Phase II b′-axis compressibility starting at 15 GPa and an unambiguous stress relaxation in the normalized stress-strain response at 36 GPa. Above 47 GPa, XRD Bragg peaks begin to decrease in amplitude and broaden. The apparent loss of crystalline long-range order likely signals the onset of amorphization. Three isostructural modifications were discovered within Phase II via Raman spectroscopy. A revised RT isothermal phase diagram is discussed based on the findings of this study.

AB - Ammonium perchlorate NH4ClO4 (AP) was studied using synchrotron angle-dispersive X-ray powder diffraction (XRPD) and Raman spectroscopy. A diamond-anvil cell was used to compress AP up to 50 GPa at room temperature (RT). Density functional theory (DFT) calculations were performed to provide further insight and comparison to the experimental data. A high-pressure barite-type structure (Phase II) forms at ≈4 GPa and appears stable up to 40 GPa. Refined atomic coordinates for Phase II are provided, and details for the Phase I → II transition mechanics are outlined. Pressure-dependent enthalpies computed for DFT-optimized crystal structures confirm the Phase I → II transition sequence, and the interpolated transition pressure is in excellent agreement with the experiment. Evidence for additional (underlying) structural modifications include a marked decrease in the Phase II b′-axis compressibility starting at 15 GPa and an unambiguous stress relaxation in the normalized stress-strain response at 36 GPa. Above 47 GPa, XRD Bragg peaks begin to decrease in amplitude and broaden. The apparent loss of crystalline long-range order likely signals the onset of amorphization. Three isostructural modifications were discovered within Phase II via Raman spectroscopy. A revised RT isothermal phase diagram is discussed based on the findings of this study.

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ER -

Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study

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