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

Abstract

In this paper, ammonium perchlorate NH 4ClO 4 (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. Finally, a revised RT isothermal phase diagram is discussed based on themore » findings of this study.« less

Authors:
 [1];  [1]; ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [2];  [2]; ORCiD logo [3];  [1];  [1]
+ Show Author Affiliations
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
  2. Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of Chicago, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1465285
Report Number(s):
LLNL-JRNL-746751
Journal ID: ISSN 0021-9606; 931177
Grant/Contract Number:  
AC52-07NA27344; AC02-06CH11357; AC02-05CH11231; FG02-94ER14466; EAR-1634415; EAR-1606856
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 3; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; phase transitions; synchrotrons; density functional theory; ionizing radiation; enthalpy; inorganic compounds; wave mechanics; Raman spectroscopy

Citation Formats

Kroonblawd, Matthew P., Koroglu, Batikan, Zaug, Joseph M., Pagoria, Philip F., Goldman, Nir, Greenberg, Eran, Prakapenka, Vitali B., Kunz, Martin, Bastea, Sorin, and Stavrou, Elissaios. Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study. United States: N. p., 2018. Web. doi:10.1063/1.5030713.
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Kroonblawd, Matthew P., Koroglu, Batikan, Zaug, Joseph M., Pagoria, Philip F., Goldman, Nir, Greenberg, Eran, Prakapenka, Vitali B., Kunz, Martin, Bastea, Sorin, & Stavrou, Elissaios. Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study. United States. doi:10.1063/1.5030713.
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Kroonblawd, Matthew P., Koroglu, Batikan, Zaug, Joseph M., Pagoria, Philip F., Goldman, Nir, Greenberg, Eran, Prakapenka, Vitali B., Kunz, Martin, Bastea, Sorin, and Stavrou, Elissaios. Wed . "Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study". United States. doi:10.1063/1.5030713. https://www.osti.gov/servlets/purl/1465285.
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@article{osti_1465285,
title = {Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study},
author = {Kroonblawd, Matthew P. and Koroglu, Batikan and Zaug, Joseph M. and Pagoria, Philip F. and Goldman, Nir and Greenberg, Eran and Prakapenka, Vitali B. and Kunz, Martin and Bastea, Sorin and Stavrou, Elissaios},
abstractNote = {In this paper, 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. Finally, a revised RT isothermal phase diagram is discussed based on the findings of this study.},
doi = {10.1063/1.5030713},
journal = {Journal of Chemical Physics},
number = 3,
volume = 149,
place = {United States},
year = {2018},
month = {7}
}
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DOI:  10.1063/1.5030713
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