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


Cite Dataset


Files
173
31.25 MB
Samples
0
in dataset
Workflows
0
documented
Views
841
total views
Downloads
206
total downloads
Published
Apr 20, 2023
3 years ago
File Types

173 files across 2 type(s)

Composition

Structural breakdown of dataset contents

Engagement Over Time

Unique views and downloads per month

Published
Published: 3 years ago
Views
841
Downloads
206
DOI
10.13011/m3-vvpg-dr57
License
Attribution License (ODC-By)
Total Size
31.25 MB
Authors
MC Guanglong Huang MC David Montiel Rebecca D. McAuliffe Gabriel M. Veith MC Katsuyo Thornton
Description

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.

Binary 172 Unknown 1
Citations

No citation data found for this dataset or its associated papers.

Related Papers
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).
View paper
Funding
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.