SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

Release following peer review and acceptance in the journal of open source software.
SurfinPy is a python module for generating phase diagrams from Density Functional Theory data. The previous code release, reported in Adam R. Symington et. al., calculated the surface free energy under different external conditions, and used these surface free energies to generate phase diagrams. These phase diagrams can and have been used to provide an understanding of surface composition under various environmental conditions, thus providing crucial information for a range of materials science problems. In this new release, the code has been expanded to generate phase diagrams for bulk phases, as well as surface phases.

SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

SurfinPy is a python module for generating phase diagrams from Density Functional Theory data. The previous code release, reported in Adam R. Symington et. al., calculated the surface free energy under different external conditions, and used these surface free energies to generate phase diagrams. These phase diagrams can and have been used to provide an understanding of surface composition under various environmental conditions, thus providing crucial information for a range of materials science problems. In this new release, the code has been expanded to generate phase diagrams for bulk phases, as well as surface phases.

Expanded Plotting Options

Surfinpy has been updated to allow a wider range of plots to be generated.

JOSS Publication

surfinpy was accepted for publication on the 20/02/2019 in the journal of open source software. This release corresponds to the software post review.

Pre Submission Release

0.6

Version increase