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

doi:10.1063/1.4921896

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

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English
Article number	214506
Journal	Journal of Chemical Physics
Volume	142
Issue number	21
DOIs	https://doi.org/10.1063/1.4921896
State	Published - 7 Jun 2015
Externally published	Yes

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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.",

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

note = "Publisher Copyright: {\textcopyright} 2015 AIP Publishing LLC.",

year = "2015",

month = jun,

day = "7",

doi = "10.1063/1.4921896",

language = "英语",

volume = "142",

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T1 - Equations of state of anhydrous AlF3 and AlI3

T2 - Modeling of extreme condition halide chemistry

AU - Stavrou, Elissaios

AU - Zaug, Joseph M.

AU - Bastea, Sorin

AU - Crowhurst, Jonathan C.

AU - Goncharov, Alexander F.

AU - Radousky, Harry B.

AU - Armstrong, Michael R.

AU - Roberts, Sarah K.

AU - Plaue, Jonathan W.

PY - 2015/6/7

Y1 - 2015/6/7

N2 - 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.

AB - 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.

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JO - Journal of Chemical Physics

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ER -

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

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