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NIST-MGI Workshop on the First Principles Phase Stability Repository

To populate the FPPS Repository

Motivation: To create a repository for First Principles Phase Diagram, (FPPD) Calculations, and related calculations such as FP-calculations of diffusion coefficients; or FP-based fits to empirical potentials. To greatly enhance reproducibility and reuse of FP-based effective Hamiltonians.

Participants: This meeting is open to the public, but is particularly for graduate students and postdocs who are actively involved in FP-based calculations.


MSED, Ben Burton and Richard Taylor

Topics of Interest Include: First Principles Phase Diagram Calculations for bulk crystals, surfaces or interfaces; FP-based calculations of diffusion coefficients; FP-based fits to empitical potentials; Any FP-based calculation for which paper and ink publication would greatly impede reproducibility or reuse of the results.


Workshop participants are expected to contribute at least two data sets to the repository, and give an oral presentation. Data sets need not be from current research, old sets are equally welcome. 

Lodging arrangements have not been made. Attendees will be on their own. There are many hotels near NIST. Please refer to the NIST Visitor Information page for recommended Hotels/Motels in the area.

The Wyndham and Holiday Inn both offer NIST-rates (~$100/night) but one must request the NIST rate.

If you are not registered, you will not be allowed on site.

Registered attendees will receive security and campus instructions prior to the workshop.


All foreign national visitors who do not have permanent resident status and who wish to register for the above meeting must supply additional information. Failure to provide this information prior to arrival will result, at a minimum, in significant delays (up to 24 hours) in entering the facility. Authority to gather this information is derived from United States Department of Commerce Department Administrative Order (DAO) number 207-12. You can download the required form NIST-1260. Fill out the form and email to Mary Lou Norris [marylou.norris [at] (marylou[dot]norris[at]nist[dot]gov)].

Created June 10, 2014, Updated March 28, 2017