Module Contents


EAMPotential(species, atomicNumber, mass, embeddingFunction, electronDensityFunction, latticeConstant=0.0, latticeType=’fcc’) Class used to describe a particular species within EAM potential models.
class atsim.potentials._eam_potential.EAMPotential(species, atomicNumber, mass, embeddingFunction, electronDensityFunction, latticeConstant=0.0, latticeType='fcc')[source]

Bases: object

Class used to describe a particular species within EAM potential models.

This class is a container for the functions and attributes necesary for describing the many-body component of an Embedded Atom potential Model.

embeddingValue(self, density)[source]

Method that returns energy for given electron density.

This method simply passes density to the callable stored in the embeddingFunction and returns its value.

Parameters:density (float) – Electron density.
Returns:Energy for given density (as given by self.embeddingFunction).
Return type:float
electronDensity(self, separation)[source]

Gives the ‘electron’ density for an atom separated from current species by separation.

This is a pass-through method to callable stored in current instance’s electronDensityFunction attribute.

Parameters:separation (float.) – Separation (in angstroms) between atom represented by this object and another atom.
Returns:Contribution to electron density due to given pair separation.
Return type:float.