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.
Surfaces¶
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 species 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 alongside pymatgen to generate particle morphologies at different temperature and pressure values.
Bulk¶
Chemical Potential¶
The following are examples of a phase diagram as a function of chemical potential.
Temperature¶
The following are examples of a phase diagram as a function of chemical potential with a temperature contribution introduced.
Pressure¶
The following are examples of a phase diagram as a function of pressure.
Pressure vs Temperature¶
The following are examples of a phase diagram as a function of chemical potential, chemical potential and pressure, and temperature.
Vibrational Entropy¶
The following are examples of how to include the effects of vibrational entropy to the phase diagrams.
