atomistics.workflows.elastic.elastic_moduli.ElasticProperties

class atomistics.workflows.elastic.elastic_moduli.ElasticProperties(elastic_matrix: ndarray)

Bases: object

__init__(elastic_matrix: ndarray)

Initialize the ElasticProperties class.

Parameters:

elastic_matrix (np.ndarray) – The elastic matrix.

Methods

AVR()	Calculate the average value ratio (AVR) of the shear modulus.
__init__(elastic_matrix)	Initialize the ElasticProperties class.
bulkmodul_hill()	Calculate the Hill average of the bulk modulus.
bulkmodul_reuss()	Calculate the Reuss average of the bulk modulus.
bulkmodul_voigt()	Calculate the bulk modulus in Voigt notation.
elastic_matrix()	Get the elastic matrix.
elastic_matrix_eigval()	Calculate the eigenvalues and eigenvectors of the elastic matrix.
elastic_matrix_inverse()	Calculate the inverse of the elastic matrix.
poissonsratio_hill()	Calculate the Poisson's ratio using Hill's approximation.
poissonsratio_reuss()	Calculate the Poisson's ratio using the Reuss approximation.
poissonsratio_voigt()	Calculate the Poisson's ratio using the Voigt approximation.
shearmodul_hill()	Calculate the shear modulus using the Hill approximation.
shearmodul_reuss()	Calculate the Reuss average of the shear modulus.
shearmodul_voigt()	Calculate the shear modulus in Voigt notation.
to_dict([output_keys])	Convert the ElasticProperties object to a dictionary.
youngsmodul_hill()	Calculate the Young's modulus using the Hill approximation.
youngsmodul_reuss()	Calculate the Young's modulus using the Reuss approximation.
youngsmodul_voigt()	Calculate the Young's modulus using the Voigt approximation.

AVR() → float

Calculate the average value ratio (AVR) of the shear modulus.

Returns:

The average value ratio (AVR) of the shear modulus.

Return type:

float

bulkmodul_hill() → float

Calculate the Hill average of the bulk modulus.

Returns:

The Hill average of the bulk modulus.

Return type:

float

bulkmodul_reuss() → float

Calculate the Reuss average of the bulk modulus.

Returns:

The Reuss average of the bulk modulus.

Return type:

float

bulkmodul_voigt() → float

Calculate the bulk modulus in Voigt notation.

Returns:

The bulk modulus in Voigt notation.

Return type:

float

elastic_matrix() → ndarray

Get the elastic matrix.

Returns:

The elastic matrix.

Return type:

np.ndarray

elastic_matrix_eigval() → tuple[ndarray, ndarray]

Calculate the eigenvalues and eigenvectors of the elastic matrix.

Returns:

The eigenvalues and eigenvectors of the elastic matrix.

Return type:

Tuple[np.ndarray, np.ndarray]

elastic_matrix_inverse() → ndarray

Calculate the inverse of the elastic matrix.

Returns:

The inverse of the elastic matrix.

Return type:

np.ndarray

poissonsratio_hill() → float

Calculate the Poisson’s ratio using Hill’s approximation.

Returns:

The Poisson’s ratio calculated using Hill’s approximation.

Return type:

float

poissonsratio_reuss() → float

Calculate the Poisson’s ratio using the Reuss approximation.

Returns:

The Poisson’s ratio calculated using the Reuss approximation.

Return type:

float

poissonsratio_voigt() → float

Calculate the Poisson’s ratio using the Voigt approximation.

Returns:

The Poisson’s ratio calculated using the Voigt approximation.

Return type:

float

shearmodul_hill() → float

Calculate the shear modulus using the Hill approximation.

Returns:

The shear modulus calculated using the Hill approximation.

Return type:

float

shearmodul_reuss() → float

Calculate the Reuss average of the shear modulus.

Returns:

The Reuss average of the shear modulus.

Return type:

float

shearmodul_voigt() → float

Calculate the shear modulus in Voigt notation.

Returns:

The shear modulus in Voigt notation.

Return type:

float

to_dict(output_keys: tuple = ('elastic_matrix', 'elastic_matrix_inverse', 'bulkmodul_voigt', 'bulkmodul_reuss', 'bulkmodul_hill', 'shearmodul_voigt', 'shearmodul_reuss', 'shearmodul_hill', 'youngsmodul_voigt', 'youngsmodul_reuss', 'youngsmodul_hill', 'poissonsratio_voigt', 'poissonsratio_reuss', 'poissonsratio_hill', 'AVR', 'elastic_matrix_eigval')) → dict

Convert the ElasticProperties object to a dictionary.

Parameters:

output_keys (tuple) – The keys to include in the output dictionary.

Returns:

The ElasticProperties object as a dictionary.

Return type:

dict

youngsmodul_hill() → float

Calculate the Young’s modulus using the Hill approximation.

Returns:

The calculated Young’s modulus.

Return type:

float

youngsmodul_reuss() → float

Calculate the Young’s modulus using the Reuss approximation.

Returns:

The calculated Young’s modulus.

Return type:

float

youngsmodul_voigt() → float

Calculate the Young’s modulus using the Voigt approximation.

Returns:

The calculated Young’s modulus.

Return type:

float