title: Equations of state of anhydrous AlF3 and AlI3: Modeling of extreme condition halide chemistry.
abstract: 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. 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.
authors.affiliation: Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015, USA.
authors.forename: Elissaios
authors.initials: E
authors.lastname: Stavrou
authors.affiliation: Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, P.O. Box 808 L-350, Livermore, California 94550, USA.
authors.forename: Joseph M
authors.initials: JM
authors.lastname: Zaug
authors.affiliation: Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, P.O. Box 808 L-350, Livermore, California 94550, USA.
authors.forename: Sorin
authors.initials: S
authors.lastname: Bastea
authors.affiliation: Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, P.O. Box 808 L-350, Livermore, California 94550, USA.
authors.forename: Jonathan C
authors.initials: JC
authors.lastname: Crowhurst
authors.affiliation: Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015, USA.
authors.forename: Alexander F
authors.initials: AF
authors.lastname: Goncharov
authors.affiliation: Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, P.O. Box 808 L-350, Livermore, California 94550, USA.
authors.forename: Harry B
authors.initials: HB
authors.lastname: Radousky
authors.affiliation: Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, P.O. Box 808 L-350, Livermore, California 94550, USA.
authors.forename: Michael R
authors.initials: MR
authors.lastname: Armstrong
authors.affiliation: Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, P.O. Box 808 L-350, Livermore, California 94550, USA.
authors.forename: Sarah K
authors.initials: SK
authors.lastname: Roberts
authors.affiliation: Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, P.O. Box 808 L-350, Livermore, California 94550, USA.
authors.forename: Jonathan W
authors.initials: JW
authors.lastname: Plaue