Gallery

The gallery is a preview of some of the plots available in surfinpy. Clicking on a plot will provide a link to a tutorial for generating the plot.

chemical potential

The following are examples of a phase diagram as a function of chemical potential. The first is the default output and the rest are generated by playing with the style and colourmap.

Pressure

Chemical potential can be converted to pressure and a diagram with pressure of A/B displayed.

Chemical potential and pressure

surfinpy can produce a plot with the chemical potential of A/B on axes X/Y and the pressure of A/B on axes X2/Y2.

Temperature vs Pressure

surfinpy can produce simple pvt plots showing the relationship between a single species “A” at the surface e.g. water.

Particle Morphology

surfinpy provides examples of how to use the surface energy calculation and pymatgen to generate particle morphologies at different temperature and pressure values.