surfinpy: A surface phase diagram generator

Symington, Adam R.; Tse, Joshua; Molinari, Marco; Marmier, Arnaud; Parker, Stephen C.

Abstract

A surface phase diagram is a graphical representation of the different physical states of a surface under different conditions. The surface represents the first point of contact between the material and the environment. Thus, understanding the state of surface is crucial for a wide range of problems in materials science concerning the relationship between the state of the surface and the surrounding environmental condtions. Examples include particle morphologies in solid state batteries;1 determining the concentration of adsorbed water at a surface depending on synthesis conditions2;3 catalytic reactions;4 or determing the effect of
dopants and impurities on the surface stability.

• Journal Article Type: Article
• Acceptance Date: Feb 20, 2019
• Publication Date: Feb 20, 2019
• Deposit Date: Apr 26, 2019
• Publicly Available Date: Apr 26, 2019
• Journal: Journal of Open Source Software
• Publisher: Open Journals
• Volume: 4
• Issue: 34
• Pages: 1210
• DOI: https://doi.org/10.21105/joss.01210
• Public URL: https://uwe-repository.worktribe.com/output/852085
• Publisher URL: https://doi.org/10.21105/joss.01210
• Related Public URLs: https://doi.org/10.21105/joss.01210; https://github.com/symmy596/SurfinPy; https://doi.org/10.5281/zenodo.2573647
• Contract Date: Apr 26, 2019