This paper is under review which means review has begun. You can track the progress of this review on GitHub over here »

pyscses is an open source python package for modelling ionic space charge regions in crystalline solids. Taking input of atomically resolved positions and defect segregation energies it solves a 1D Poisson-Boltzmann model to calculate the electrostatic potential, charge density and defect distributions and by extension resistivities and activation energies over different grain boundary orientations.

Archive DOI: pending