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. |
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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.
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embeddingValue
(self, density)[source]¶ Method that returns energy for given electron density.
This method simply passes
density
to the callable stored in theembeddingFunction
and returns its value.Parameters: density (float) – Electron density. Returns: Energy for given density (as given by self.embeddingFunction
).Return type: float
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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.
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