pyscses: a PYthon Space-Charge Site-Explicit Solver

Abstract

pyscses is a Python package for modelling ionic space-charges in solid electrolytes. Its primary use is to calculate equilibrium distributions of point-charge atomic defects within one-dimensional “Poisson-Boltzmann”-like mean-field models. These calculations take as inputs a set of defect site positions, within a specific crystal structure, and the associated defect segregation energies. pyscses can also be used to calculate ionic transport properties (space-charge resistivities and activation energies) for these equilibrium defect distributions.