atsim.potentials._eam_potential

Module Contents

Classes

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')

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)

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)

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.