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

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

doi:10.1063/1.5030713

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

Journal Article · 17 July 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5030713 · OSTI ID:1465285

Kroonblawd, Matthew P. ^[1]; Koroglu, Batikan ^[1];

^[1]; Pagoria, Philip F. ^[1];

^[1];

^[2]; Prakapenka, Vitali B. ^[2];

^[3]; Bastea, Sorin ^[1]; Stavrou, Elissaios ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source

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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF) (United States)

Grant/Contract Number:: AC52-07NA27344; AC02-06CH11357; AC02-05CH11231; FG02-94ER14466

OSTI ID:: 1465285

Alternate ID(s):: OSTI ID: 1461686

Report Number(s):: LLNL-JRNL--746751; 931177

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 149; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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

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