PDUQ

PDUQ, or Phase Diagram Uncertainty Quantification, is a tool to quantify the uncertainty of thermochemistry and phase stability predictions from the CALPHAD methodology. PDUQ relies on pycalphad for property prediction and ESPEI for Bayesian samples from the posterior CALPHAD parameter distributions.

An example of the Cu-Mg phase diagram with quantified uncertainty using PDUQ.

License

PDUQ has a BSD-3 Open Source License.

Copyright (c) 2019, Argonne National Laboratory
Laboratory. All rights reserved.

Software Name: Phase Diagram Uncertainty Quantification (PDUQ)
By: Argonne National Laboratory, Pennsylvania State University
and Jet Propulsion Laboratory, California Institute of
Technology
OPEN SOURCE LICENSE

Redistribution and use in source and binary forms, with or
without modification, are permitted provided that the
following conditions are met:

1. Redistributions of source code must retain the above
   copyright notice, this list of conditions and the
   following disclaimer.
2. Redistributions in binary form must reproduce the above
   copyright notice, this list of conditions and the following
   disclaimer in the documentation and/or other materials
   provided with the distribution.
3. Neither the name of the copyright holder nor the names of
   its contributors may be used to endorse or promote products
   derived from this software without specific prior written
   permission.


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DISCLAIMER

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND
CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES,
INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR
CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT
NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION)
HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE,
EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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Citing PDUQ

If you use PDUQ for work presented in a publication, we ask that you cite the following publication:

N.H. Paulson, B.J. Bocklund, R.A. Otis, Z.-K. Liu, M. Stan, Quantified uncertainty in thermodynamic modeling for materials design, Acta. Mat. (2019) Vol 174, 9-15. doi:10.1016/j.actamat.2019.05.017

@article{PAULSON20199,
         title = "Quantified uncertainty in thermodynamic modeling for materials design",
         journal = "Acta Materialia",
         volume = "174",
         pages = "9 - 15",
         year = "2019",
         issn = "1359-6454",
         doi = "https://doi.org/10.1016/j.actamat.2019.05.017",
         url = "http://www.sciencedirect.com/science/article/pii/S1359645419302915",
         author = "Noah H. Paulson and Brandon J. Bocklund and Richard A. Otis and Zi-Kui Liu and Marius Stan",
         keywords = "CALPHAD, Probability and statistics modeling, Materials design, Metastable phases"
}

Indices and tables