Dataset: Simulating solid-state metathesis reactions using a phase-field model

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Published: 2 years ago Views: 609 Downloads: 205 DOI: 10.13011/m3-vvpg-dr57 License: Attribution License (ODC-By) Size: 31.25 MB
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  • Guanglong Huang
  • David Montiel
  • Rebecca D. McAuliffe
  • Gabriel M. Veith
  • Katsuyo Thornton

This dataset contains the raw and processed data involved in the manuscript "Phase-field modeling of solid-state metathesis reactions". This dataset contains mole fractions of ions and phase fractions for both 1D and 2D simulations.

This work was supported as part of GENESIS: A Next Generation Synthesis Center, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences under award No. DE-SC0019212. The computational resources were provided by the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231, and the Extreme Science and Engineering Discovery Environment (XSEDE) Stampede2 at the TACC through allocation No. TG-DMR110007, which is supported by National Science Foundation grant number ACI-1548562. The research utilized experimental data obtained at Oak Ridge National Laboratory (ORNL), managed by UT Battelle, LLC for the U.S. Department of Energy (DOE) under contract DE-AC05-00OR22725.

  • Phase-field modeling of solid-state metathesis reactions with the charge neutrality constraint
    Huang, G., Montiel, D., McAuliffe, R. D., Veith, G. M. and Thornton, K. Phase-Field Modeling of Solid-State Metathesis Reactions with the Charge Neutrality Constraint. Computational Materials Science 221, 112080, doi:https://doi.org/10.1016/j.commatsci.2023.112080 (2023).
    https://www.sciencedirect.com/science/article/pii/S0927025623000745
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