PYthon Space-Charge Site Explicit Solver
pyscses - python space charge site explicit solver
pyscses is a Python module that implements a site-explicit, one-dimensional Poisson-Boltzmann solver, used for modelling ionic space charge properties in solid materials. Space charge properties such as electrostatic potential, charge density and charge carrier distributions over the space charge region can be calculated using the Poisson-Boltzmann equation from the input of defect segregation energies and atomically resolved charge carrier positions. The grain boundary resistivity and activation energy can be calculated by extending the model using the calculated charge carrier distributions.
pyscses also accounts for different approximations typically assumed when space charge formation is considered. These approximations include site explicit vs. continuum modelling, Mott-Schottky (single mobile defect species) and Gouy-Chapman (all defect species mobile) conditions, and whether the charge of the non-defective species should be considered. Full mathematical derivations, definitions and example code can be found in the userguide.
API documentation can be found here
Source code is available as a git repository at https://github.com/bjmorgan/pyscses/tree/master/pyscses
The simplest way to install
pyscses is to use
pip to install from PyPI
pip install pyscses
Alternatively, you can download the latest release from GitHub, and install directly:
cd pyscses pip install -e .
which installs an editable (-e) version of pyscses in your userspace.
Or clone the latest version from GitHub with
git clone email@example.com:bjmorgan/pyscses.git
and install the same way.
cd pyscses pip install -e .
Jupyter notebooks that can be used to check the output of the calculations can be found in
The test notebooks can be found on github here.
There are four directories with varying conditions. In each there is a Jupyter notebook which can be run. The input for the calculations is stored in the
input_data directory and the output for the calculations will be stored in the
generated_data directory and can be compared to the verified data in the
expected_outputs directory. A list of the input parameters used in the notebooks is reiterated in each of the four test folders in the
Once installed, the
pyscses code is imported into, and run using a Jupyter notebook.
An overview of the capabilities of
pyscses, along with example code for running the code and varying the simulation conditions can be found in
or the Jupyter notebook can be found on github here .
API documentation is available here .
In polycrystalline solid materials, grain boundaries and interfaces exist separating different crystalline domains. The structural distortion at these interfaces causes segregation of charge carriers to, or away from the grain boundary core. Due to this, the grain boundary core carries a net charge which causes the depletion or accumulation of charge carriers in the regions adjacent, known as space charge regions. Due to the variation on charge carrier concentrations, the ionic conductivity of the material can be strongly affected by the presence of grain boundaries.