Elastic Workflow

Purpose: Elastic-constant workflow with thermodynamics-derived result structures

Relationship map

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classDiagram
    class Elastic
    class ElasticMethod
    class ElasticResults
    class SimulationWorkflow
    class SimulationWorkflowMethod
    class SimulationWorkflowResults
    class StrainDiagrams
    class ThermodynamicsResults
    SimulationWorkflow <|-- Elastic
    SimulationWorkflowMethod <|-- ElasticMethod
    ThermodynamicsResults <|-- ElasticResults
    Elastic *-- ElasticMethod : method
    Elastic *-- ElasticResults : results
    ElasticResults *-- StrainDiagrams : strain_diagrams
    SimulationWorkflow *-- SimulationWorkflowMethod : method
    SimulationWorkflow *-- SimulationWorkflowResults : results

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inheritance (is-a)

composition (has-a)

Quantities by Key Sections

SimulationWorkflow

Section	Description	MetaInfo
SimulationWorkflow	Base class for simulation workflows.	Open in MetaInfo browser

This section has no direct quantities.

SimulationWorkflowMethod

Section	Description	MetaInfo
SimulationWorkflowMethod		Open in MetaInfo browser

This section has no direct quantities.

ThermodynamicsResults

Section	Description	MetaInfo
ThermodynamicsResults		Open in MetaInfo browser

This section has no direct quantities.

Elastic

Section	Description	MetaInfo
Elastic	Definitions for an elastic workflow.	Open in MetaInfo browser

This section has no direct quantities.

ElasticMethod

Section	Description	MetaInfo
ElasticMethod		Open in MetaInfo browser

Quantity	Type	Description
program	Reference	Program used to calculate the energies.
calculation_method	m_str(str)	Method used to calculate elastic constants, can either be energy or stress.
elastic_constants_order	m_int32(int)	Order of the calculated elastic constants.
fitting_error_maximum	m_float64(float64)	Maximum error in polynomial fit.
strain_maximum	m_float64(float64)	Maximum strain applied to crystal.

ElasticResults

Section	Description	MetaInfo
ElasticResults		Open in MetaInfo browser

Quantity	Type	Description
n_deformations	m_int32(int32)	Number of deformed structures used to calculate the elastic constants. This is determined by the symmetry of the crystal.
deformation_types	m_str(str_) (shape: ['n_deformations', 6])	deformation types
n_strains	m_int32(int32)	number of equally spaced strains applied to each deformed structure, which are generated between the maximum negative strain and the maximum positive one.
is_mechanically_stable	m_bool(bool)	Indicates if structure is mechanically stable from the calculated values of the elastic constants.
elastic_constants_notation_matrix_second_order	m_str(str_) (shape: [6, 6])	Symmetry of the second-order elastic constant matrix in Voigt notation
elastic_constants_matrix_second_order	m_float64(float64) (shape: [6, 6])	2nd order elastic constant (stiffness) matrix in pascals
elastic_constants_matrix_third_order	m_float64(float64) (shape: [6, 6, 6])	3rd order elastic constant (stiffness) matrix in pascals
compliance_matrix_second_order	m_float64(float64) (shape: [6, 6])	Elastic compliance matrix in 1/GPa
elastic_constants_gradient_matrix_second_order	m_float64(float64) (shape: [18, 18])	gradient of the 2nd order elastic constant (stiffness) matrix in newton
bulk_modulus_voigt	m_float64(float64)	Voigt bulk modulus
shear_modulus_voigt	m_float64(float64)	Voigt shear modulus
bulk_modulus_reuss	m_float64(float64)	Reuss bulk modulus
shear_modulus_reuss	m_float64(float64)	Reuss shear modulus
bulk_modulus_hill	m_float64(float64)	Hill bulk modulus
shear_modulus_hill	m_float64(float64)	Hill shear modulus
young_modulus_voigt	m_float64(float64)	Voigt Young modulus
poisson_ratio_voigt	m_float64(float64)	Voigt Poisson ratio
young_modulus_reuss	m_float64(float64)	Reuss Young modulus
poisson_ratio_reuss	m_float64(float64)	Reuss Poisson ratio
young_modulus_hill	m_float64(float64)	Hill Young modulus
poisson_ratio_hill	m_float64(float64)	Hill Poisson ratio
elastic_anisotropy	m_float64(float64)	Elastic anisotropy
pugh_ratio_hill	m_float64(float64)	Pugh ratio defined as the ratio between the shear modulus and bulk modulus
debye_temperature	m_float64(float64)	Debye temperature
speed_sound_transverse	m_float64(float64)	Speed of sound along the transverse direction
speed_sound_longitudinal	m_float64(float64)	Speed of sound along the longitudinal direction
speed_sound_average	m_float64(float64)	Average speed of sound
eigenvalues_elastic	m_float64(float64) (shape: [6])	Eigenvalues of the stiffness matrix

StrainDiagrams

Section	Description	MetaInfo
StrainDiagrams	Section containing the information regarding the elastic strains.	Open in MetaInfo browser

Quantity	Type	Description
type	m_str(str)	Kind of strain diagram. Possible values are: energy; cross-validation (cross- validation error); d2E (second derivative of the energy wrt the strain)
n_eta	m_int32(int32)	Number of strain values used in the strain diagram
n_deformations	m_int32(int32)	Number of deformations.
value	m_float64(float64) (shape: ['n_deformations', 'n_eta'])	Values of the energy(units:J)/d2E(units:Pa)/cross-validation (depending on the value of strain_diagram_type)
eta	m_float64(float64) (shape: ['n_deformations', 'n_eta'])	eta values used the strain diagrams
stress_voigt_component	m_int32(int32)	Voigt component corresponding to the strain diagram
polynomial_fit_order	m_int32(int32)	Order of the polynomial fit

Related Pages

• Workflow Overview