Open AccessEquations of state of anhydrous AlF3 and AlI3: Modeling of extreme condition halide chemistry
Author(s) -
Elissaios Stavrou,
Joseph M. Zaug,
Sorin Bastea,
Jonathan C. Crowhurst,
Alexander F. Goncharov,
Harry B. Radousky,
Michael R. Armstrong,
Sarah Roberts,
Jonathan Plaue
Publication year - 2015
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4921896
Subject(s) - triiodide , trifluoride , isostructural , halide , equation of state , bulk modulus , crystallography , chemistry , thermodynamics , anhydrous , powder diffraction , diamond anvil cell , fluorine , phase transition , materials science , crystal structure , inorganic chemistry , high pressure , organic chemistry , physics , electrode , dye sensitized solar cell , electrolyte
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