Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study
Abstract
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 ofmore »
- Authors:
-
- 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
- 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); 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.
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. https://doi.org/10.1063/1.5030713
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. https://doi.org/10.1063/1.5030713. https://www.osti.gov/servlets/purl/1465285.
@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}
}
Web of Science
Works referenced in this record:
A three-dimensional X-ray redetermination of the crystal structure of ammonium perchlorate
journal, August 1975
- Peyronel, G.; Pignedoli, A.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 31, Issue 8
Equations of state of anhydrous AlF3 and AlI3: Modeling of extreme condition halide chemistry
journal, June 2015
- Stavrou, Elissaios; Zaug, Joseph M.; Bastea, Sorin
- The Journal of Chemical Physics, Vol. 142, Issue 21
Crystal structure of NH 4 ClO 4 at 298, 78, and 10 °K by neutron diffraction
journal, November 1974
- Choi, C. S.; Prask, H. J.; Prince, E.
- The Journal of Chemical Physics, Vol. 61, Issue 9
Combined Experimental and Computational Hydrostatic Compression Study of Crystalline Ammonium Perchlorate
journal, September 2011
- Hunter, Steven; Davidson, Alistair J.; Morrison, Carole A.
- The Journal of Physical Chemistry C, Vol. 115, Issue 38
The Crystal Structure of Barytes, Celestine and Anglesite
journal, December 1925
- James, R. W.; Wood, W. A.
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 109, Issue 752
A universal equation of state for solids
journal, July 1986
- Vinet, P.; Ferrante, J.; Smith, J. R.
- Journal of Physics C: Solid State Physics, Vol. 19, Issue 20
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Pressure induced polymorphism in ammonium azide (NH4N3)
journal, July 2011
- Medvedev, S. A.; Eremets, M. I.; Evers, J.
- Chemical Physics, Vol. 386, Issue 1-3
High-pressure phase transition and phase diagram of gallium arsenide
journal, September 1991
- Besson, J. M.; Itié, J. P.; Polian, A.
- Physical Review B, Vol. 44, Issue 9
Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium
journal, September 2008
- Prakapenka, V. B.; Kubo, A.; Kuznetsov, A.
- High Pressure Research, Vol. 28, Issue 3
Probing the different spatial scales of Kel F-800 polymeric glass under pressure
journal, February 2013
- Stavrou, Elissaios; Ahart, Muhtar; Mahmood, Mohammad F.
- Scientific Reports, Vol. 3, Issue 1
Phase diagram of ammonium perchlorate: Raman spectroscopic constrains at high pressures and temperatures
journal, June 2016
- Dunuwille, Mihindra; Yoo, Choong-Shik
- The Journal of Chemical Physics, Vol. 144, Issue 24
Vibrational spectra and the structure of pure vitreous
journal, October 1980
- Galeener, F. L.; Lucovsky, G.; Mikkelsen, J. C.
- Physical Review B, Vol. 22, Issue 8
Detonation velocity of highly dispersed ammonium perchlorate and its mixtures with explosive substances
journal, May 2017
- Kotomin, A. A.; Dushenok, S. A.; Ilyushin, M. A.
- Combustion, Explosion, and Shock Waves, Vol. 53, Issue 3
Structural Behavior of ZnCr 2 S 4 Spinel under Pressure
journal, December 2016
- Efthimiopoulos, I.; Lochbiler, T.; Tsurkan, V.
- The Journal of Physical Chemistry C, Vol. 121, Issue 1
Detonation wave velocity and curvature of a plastic-bonded, nonideal explosive PBXN-111 as a function of diameter and confinement
journal, December 1998
- Forbes, J. W.; Lemar, E. R.
- Journal of Applied Physics, Vol. 84, Issue 12
Structural Properties of Ammonium Perchlorate Compressed to 5.6 GPa
journal, November 2000
- Peiris, Suhithi M.; Pangilinan, G. I.; Russell, T. P.
- The Journal of Physical Chemistry A, Vol. 104, Issue 47
Thermal decomposition of ammonium perchlorate
journal, April 2006
- Boldyrev, V. V.
- Thermochimica Acta, Vol. 443, Issue 1
Phase transitions of cesium azide at pressures up to 30 GPa studied using in situ Raman spectroscopy
journal, April 2015
- Medvedev, S. A.; Barkalov, O. I.; Naumov, P.
- Journal of Applied Physics, Vol. 117, Issue 16
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration
journal, May 2015
- Prescher, Clemens; Prakapenka, Vitali B.
- High Pressure Research, Vol. 35, Issue 3
Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965
- Mermin, N. David
- Physical Review, Vol. 137, Issue 5A
The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations
journal, October 2015
- Stavrou, Elissaios; Riad Manaa, M.; Zaug, Joseph M.
- The Journal of Chemical Physics, Vol. 143, Issue 14
Effect of pressure on the structure and the electronic properties of LiClO4, NaClO4, KClO4, and NH4ClO4
journal, February 2017
- Korabel’nikov, D. V.; Zhuravlev, Yu. N.
- Physics of the Solid State, Vol. 59, Issue 2
Temperature‐dependent Raman study of ammonium perchlorate single crystals: The orientational dynamics of the NH + 4 ions and phase transitions
journal, June 1986
- Chakraborty, T.; Khatri, S. S.; Verma, A. L.
- The Journal of Chemical Physics, Vol. 84, Issue 12
Explosive behaviour of ammonium perchlorate
journal, October 1967
- Price, Donna; Clairmont, A. R.; Jaffe, I.
- Combustion and Flame, Vol. 11, Issue 5
High-pressure X-ray diffraction, Raman and computational studies of MgCl2 up to 1 Mbar: Extensive pressure stability of the β-MgCl2 layered structure
journal, August 2016
- Stavrou, Elissaios; Yao, Yansun; Zaug, Joseph M.
- Scientific Reports, Vol. 6, Issue 1
High temperature and high pressure equation of state of gold
journal, March 2010
- Matsui, Masanori
- Journal of Physics: Conference Series, Vol. 215
Neutron diffraction study of ammonium perchlorate
journal, December 1962
- Smith, H. G.; Levy, H. A.
- Acta Crystallographica, Vol. 15, Issue 12
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Comparative DFT and DFT-D studies on structural, electronic, vibrational and absorption properties of crystalline ammonium perchlorate
journal, January 2016
- Wu, Qiong; Li, Chuanlong; Tan, Linghua
- RSC Advances, Vol. 6, Issue 54
Spectroscopic Study of Shock-Induced Decomposition in Ammonium Perchlorate Single Crystals
journal, May 2008
- Gruzdkov, Y. A.; Winey, J. M.; Gupta, Y. M.
- The Journal of Physical Chemistry A, Vol. 112, Issue 17
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1