Equations of state of anhydrous AlF3 and AlI3 : Modeling of extreme condition halide chemistry

Stavrou, Elissaios; Zaug, Joseph M.; Bastea, Sorin; Crowhurst, Jonathan C.; Goncharov, Alexander F.; Radousky, Harry B.; Armstrong, Michael R.; Roberts, Sarah K.; Plaue, Jonathan W.

doi:10.1063/1.4921896

Title: Equations of state of anhydrous AlF₃ and AlI₃ : Modeling of extreme condition halide chemistry

Journal Article · Thu Jun 04 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921896· OSTI ID:1251026

Stavrou, Elissaios ^[1];

^[2]; Bastea, Sorin ^[2]; Crowhurst, Jonathan C. ^[2]; Goncharov, Alexander F. ^[3]; Radousky, Harry B. ^[2]; Armstrong, Michael R. ^[2]; Roberts, Sarah K. ^[2]; Plaue, Jonathan W. ^[2]

Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.

Pressure dependent angle-dispersive x-ray powder diffraction measurements of alpha-phase aluminum trifluoride (α-AlF₃) and separately, aluminum triiodide (AlI₃) were conducted using a diamond-anvil cell. Results at 295 K extend to 50 GPa. The equations of state of AlF₃ and AlI₃ were determined through refinements of collected x-ray diffraction patterns. The respective bulk moduli and corresponding pressure derivatives are reported for multiple orders of the Birch-Murnaghan (B-M), finite-strain (F-f), and higher pressure finite-strain (G-g) EOS analysis models. Aluminum trifluoride exhibits an apparent isostructural phase transition at approximately 12 GPa. Aluminum triiodide also undergoes a second-order atomic rearrangement: applied stress transformed a monoclinically distorted face centered cubic (fcc) structure into a standard fcc structural arrangement of iodine atoms. In conclusion, results from semi-empirical thermochemical computations of energetic materials formulated with fluorine containing reactants were obtained with the aim of predicting the yield of halogenated products.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Defense Advanced Research Projects Agency (DARPA); US Army Research Office (ARO); National Science Foundation (NSF)

Grant/Contract Number:: AC52-07NA27344; W31P4Q1310005; W31P4Q1210008; W911NF-13-1-0231; EAR-0622171; DMR-1231586; FG02-94ER14466; AC02-06CH11357; FP7/2007-2013

OSTI ID:: 1251026

Alternate ID(s):: OSTI ID: 1228195

Report Number(s):: LLNL-JRNL-668328

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 21; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 6 works

Citation information provided by
Web of Science

References (34)

Probing Local and Long-Range Structure Simultaneously: An In Situ Study of the High-Temperature Phase Transition of α-AlF ₃ Chupas, Peter J.; Chaudhuri, Santanu; Hanson, Jonathan C. Journal of the American Chemical Society, Vol. 126, Issue 15 https://doi.org/10.1021/ja031553n	journal	April 2004
A universal equation of state for solids Vinet, P.; Ferrante, J.; Smith, J. R. Journal of Physics C: Solid State Physics, Vol. 19, Issue 20 https://doi.org/10.1088/0022-3719/19/20/001	journal	July 1986
Compressibility of cubic white, orthorhombic black, rhombohedral black, and simple cubic black phosphorus Clark, S. M.; Zaug, J. M. Physical Review B, Vol. 82, Issue 13 https://doi.org/10.1103/PhysRevB.82.134111	journal	October 2010
Simply AlF3-treated Li4Ti5O12 composite anode materials for stable and ultrahigh power lithium-ion batteries Xu, Wu; Chen, Xilin; Wang, Wei Journal of Power Sources, Vol. 236 https://doi.org/10.1016/j.jpowsour.2013.02.055	journal	August 2013
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
Table for Estimating the Goodness of Fit of Empirical Distributions Smirnov, N. The Annals of Mathematical Statistics, Vol. 19, Issue 2 https://doi.org/10.1214/aoms/1177730256	journal	June 1948
Collapsed tetragonal phase and superconductivity of ${BaFe}_{2} {As}_{2}$ under high pressure Uhoya, Walter; Stemshorn, Andrew; Tsoi, Georgiy Physical Review B, Vol. 82, Issue 14 https://doi.org/10.1103/PhysRevB.82.144118	journal	October 2010
Ruby under pressure Syassen, K. High Pressure Research, Vol. 28, Issue 2 https://doi.org/10.1080/08957950802235640	journal	June 2008
Comparison of post-detonation combustion in explosives incorporating aluminum nanoparticles: Influence of the passivation layer Lewis, W. K.; Rumchik, C. G.; Smith, M. J. Journal of Applied Physics, Vol. 113, Issue 4 https://doi.org/10.1063/1.4790159	journal	January 2013
The Role of AlF3 Coatings in Improving Electrochemical Cycling of Li-Enriched Nickel-Manganese Oxide Electrodes for Li-Ion Batteries Sun, Yang-Kook; Lee, Min-Joon; Yoon, Chong S. Advanced Materials, Vol. 24, Issue 9 https://doi.org/10.1002/adma.201104106	journal	February 2012
Spectroscopic characterization of crystalline AlF3 phases König, R.; Scholz, G.; Scheurell, K. Journal of Fluorine Chemistry, Vol. 131, Issue 1 https://doi.org/10.1016/j.jfluchem.2009.10.015	journal	January 2010
Finite Elastic Strain of Cubic Crystals Birch, Francis Physical Review, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRev.71.809	journal	June 1947
Ferroelastic properties of AlF3 Ravez, J.; Mogus-Milankovic, A.; Chaminade, J. P. Materials Research Bulletin, Vol. 19, Issue 10 https://doi.org/10.1016/0025-5408(84)90193-4	journal	October 1984
Ultrafast emission spectroscopy of exploding nanoaluminum in Teflon: Observations of aluminum fluoride Conner, Rusty W.; Dlott, Dana D. Chemical Physics Letters, Vol. 512, Issue 4-6 https://doi.org/10.1016/j.cplett.2011.07.036	journal	August 2011
Detonation in an aluminum-Teflon mixture Dolgoborodov, A. Yu.; Makhov, M. N.; Kolbanev, I. V. Journal of Experimental and Theoretical Physics Letters, Vol. 81, Issue 7 https://doi.org/10.1134/1.1944069	journal	April 2005
Hydrostatic limits of 11 pressure transmitting media Klotz, S.; Chervin, J-C.; Munsch, P. Journal of Physics D: Applied Physics, Vol. 42, Issue 7, Article No. 075413 https://doi.org/10.1088/0022-3727/42/7/075413	journal	March 2009
Zur kenntnis von AlF3 und InF3 [1] Hoppe, R.; Kissel, D. Journal of Fluorine Chemistry, Vol. 24, Issue 3 https://doi.org/10.1016/S0022-1139(00)81321-4	journal	March 1984
A study of the structural phase transitions in AlF ₃ : X-ray powder diffraction, differential scanning calorimetry (DSC) and Raman scattering investigations of the lattice dynamics and phonon spectrum Daniel, P.; Bulou, A.; Rousseau, M. Journal of Physics: Condensed Matter, Vol. 2, Issue 26 https://doi.org/10.1088/0953-8984/2/26/003	journal	July 1990
Metal-based reactive nanomaterials Dreizin, Edward L. Progress in Energy and Combustion Science, Vol. 35, Issue 2 https://doi.org/10.1016/j.pecs.2008.09.001	journal	April 2009
Crystal structures of GaX3 (X = Cl, Br, I) and AlI3 Troyanov, Sergey I.; Krahl, Thoralf; Kemnitz, Erhard Zeitschrift für Kristallographie - Crystalline Materials, Vol. 219, Issue 2 https://doi.org/10.1524/zkri.219.2.88.26320	journal	January 2004
Dimerization of boron triiodide at high pressure Yao, Yansun; Klug, Dennis D.; Martoňák, Roman Physical Review B, Vol. 83, Issue 21 https://doi.org/10.1103/PhysRevB.83.214105	journal	June 2011
The Role of Aluminum in the Detonation and Post-Detonation Expansion of Selected Cast HMX-Based Explosives Manner, Virginia W.; Pemberton, Steven J.; Gunderson, Jake A. Propellants, Explosives, Pyrotechnics, Vol. 37, Issue 2 https://doi.org/10.1002/prep.201100138	journal	March 2012
Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K Birch, Francis Journal of Geophysical Research, Vol. 83, Issue B3, p. 1257-1268 https://doi.org/10.1029/JB083iB03p01257	journal	January 1978
A novel gel electrolyte for quasi-solid-state dye-sensitized solar cells Lan, Zhang; Wu, Jihuai; Lin, Jianming Electrochimica Acta, Vol. 60 https://doi.org/10.1016/j.electacta.2011.10.075	journal	January 2012
Pressure induced dimer to ionic insulator and metallic structural changes in Al ₂ Br ₆ Yao, Yansun; Klug, Dennis D. The Journal of Chemical Physics, Vol. 138, Issue 9 https://doi.org/10.1063/1.4793314	journal	March 2013
Finite-strain equation of state for high-pressure phases Jeanloz, Raymond Geophysical Research Letters, Vol. 8, Issue 12 https://doi.org/10.1029/GL008i012p01219	journal	December 1981
Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure Stavrou, Elissaios; Chen, Xiao-Jia; Oganov, Artem R. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep09868	journal	May 2015
International Conference on High Pressure Science and Technology, Joint AIRAPT-22 & HPCJ-50 Viña, Luis; Tejedor, Carlos; Calleja, José M. Journal of Physics: Conference Series, Vol. 215 https://doi.org/10.1088/1742-6596/215/1/011001	journal	January 2010
Pressure-induced phase transition, metallization, and superconductivity in boron triiodide Hamaya, Nozomu; Ishizuka, Miyuki; Onoda, Suzue Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094506	journal	September 2010
Toxin weapons: from World War I to jihadi terrorism Pita, René Toxin Reviews, Vol. 28, Issue 4 https://doi.org/10.3109/15569540903246136	journal	November 2009
Equations of State Angel, R. J. Reviews in Mineralogy and Geochemistry, Vol. 41, Issue 1 https://doi.org/10.2138/rmg.2000.41.2	journal	January 2000
Preparation and Characterization of Different Phases of Aluminum Trifluoride Alonso, C.; Morato, A.; Medina, F. Chemistry of Materials, Vol. 12, Issue 4 https://doi.org/10.1021/cm991195g	journal	April 2000
Chemical Equilibrium Detonation Bastea, Sorin; Fried, Laurence E. Shock Waves Science and Technology Library, Vol. 6 https://doi.org/10.1007/978-3-642-22967-1_1	book	September 2011
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996

Cited By (1)

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. The Journal of Chemical Physics, Vol. 149, Issue 3 https://doi.org/10.1063/1.5030713	journal	July 2018

Similar Records

Equations of state of anhydrous AlF{sub 3} and AlI{sub 3}: Modeling of extreme condition halide chemistry

Journal Article · Sun Jun 07 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1251026

Stavrou, Elissaios; Bastea, Sorin; Crowhurst, Jonathan C.; +5 more

High-pressure phase transition of alkali metal–transition metal deuteride Li₂PdD₂

Journal Article · Mon Jun 19 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1251026

Yao, Yansun; Stavrou, Elissaios; Goncharov, Alexander F.; +5 more

Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe₂As₂ under pressure

Journal Article · Wed May 27 00:00:00 EDT 2015 · Scientific Reports · OSTI ID:1251026

Stavrou, Elissaios; Chen, Xiao-Jia; Oganov, Artem R.; +5 more

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
High pressure
Equations of state
Aluminium
Crystal structure
X-ray diffraction

Title: Equations of state of anhydrous AlF3 and AlI3 : Modeling of extreme condition halide chemistry

Citation Formats

References (34)

Cited By (1)

Similar Records

Related Subjects

Title: Equations of state of anhydrous AlF₃ and AlI₃ : Modeling of extreme condition halide chemistry