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