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

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

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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.

Original languageEnglish
Article number214506
JournalJournal of Chemical Physics
Issue number21
StatePublished - 7 Jun 2015
Externally publishedYes


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