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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jun 04, 2015
- Source ID
- 10.1063/1.4921896
Entities
People
- Alexander Goncharov
- Elissaios Stavrou
- Harry B. Radousky
- Jonathan C. Crowhurst
- Jonathan W. Plaue
- Joseph M Zaug
- Michael R. Armstrong
- Sarah K. Roberts
- Sorin Bastea
Organizations
- Carnegie Institution for Science
- Defense Advanced Research Projects Agency
- Defense Threat Reduction Agency
- Lawrence Livermore National Laboratory
- National Science Foundation
- Seventh Framework Programme
- United States Department of Energy