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Title: Equations of state of anhydrous AlF 3 and AlI 3 : Modeling of extreme condition halide chemistry

Abstract

Pressure dependent angle-dispersive x-ray powder diffraction measurements of alpha-phase aluminum trifluoride (α-AlF 3) and separately, aluminum triiodide (AlI 3) were conducted using a diamond-anvil cell. Results at 295 K extend to 50 GPa. The equations of state of AlF 3 and AlI 3 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.

Authors:
 [1]; ORCiD logo [2];  [2];  [2];  [3];  [2];  [2];  [2];  [2]
  1. Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
  3. Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Defense Advanced Research Projects Agency (DARPA); US Army Research Office (ARO); National Science Foundation (NSF)
OSTI Identifier:
1251026
Alternate Identifier(s):
OSTI ID: 1228195
Report Number(s):
LLNL-JRNL-668328
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
AC52-07NA27344; W31P4Q1310005; W31P4Q1210008; W911NF-13-1-0231; EAR-0622171; DMR-1231586; FG02-94ER14466; AC02-06CH11357; FP7/2007-2013
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; High pressure; Equations of state; Aluminium; Crystal structure; X-ray diffraction

Citation Formats

Stavrou, Elissaios, Zaug, Joseph M., Bastea, Sorin, Crowhurst, Jonathan C., Goncharov, Alexander F., Radousky, Harry B., Armstrong, Michael R., Roberts, Sarah K., and Plaue, Jonathan W. Equations of state of anhydrous AlF3 and AlI3 : Modeling of extreme condition halide chemistry. United States: N. p., 2015. Web. doi:10.1063/1.4921896.
Stavrou, Elissaios, Zaug, Joseph M., Bastea, Sorin, Crowhurst, Jonathan C., Goncharov, Alexander F., Radousky, Harry B., Armstrong, Michael R., Roberts, Sarah K., & Plaue, Jonathan W. Equations of state of anhydrous AlF3 and AlI3 : Modeling of extreme condition halide chemistry. United States. doi:10.1063/1.4921896.
Stavrou, Elissaios, Zaug, Joseph M., Bastea, Sorin, Crowhurst, Jonathan C., Goncharov, Alexander F., Radousky, Harry B., Armstrong, Michael R., Roberts, Sarah K., and Plaue, Jonathan W. Thu . "Equations of state of anhydrous AlF3 and AlI3 : Modeling of extreme condition halide chemistry". United States. doi:10.1063/1.4921896. https://www.osti.gov/servlets/purl/1251026.
@article{osti_1251026,
title = {Equations of state of anhydrous AlF3 and AlI3 : Modeling of extreme condition halide chemistry},
author = {Stavrou, Elissaios and Zaug, Joseph M. and Bastea, Sorin and Crowhurst, Jonathan C. and Goncharov, Alexander F. and Radousky, Harry B. and Armstrong, Michael R. and Roberts, Sarah K. and Plaue, Jonathan W.},
abstractNote = {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.},
doi = {10.1063/1.4921896},
journal = {Journal of Chemical Physics},
number = 21,
volume = 142,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2015},
month = {Thu Jun 04 00:00:00 EDT 2015}
}

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