pymatgen.analysis.elasticity package — pymatgen 2025.1.24 documentation

# pymatgen.analysis.elasticity package

Package for analyzing elastic tensors and properties.

## Submodules

## pymatgen.analysis.elasticity.elastic module

This module provides a class used to describe the elastic tensor, including methods used to fit the elastic tensor from linear response stress-strain data.

class ComplianceTensor(s_array)

  Bases: `Tensor`

  This class represents the compliance tensor, and exists primarily to keep the voigt-conversion scheme consistent since the compliance tensor has a unique vscale.

  Parameters:

    s_array (np.ndarray) – input array for tensor

class ElasticTensor(input_array, tol: float = 0.0001)

  Bases: `NthOrderElasticTensor`

  This class extends Tensor to describe the 3x3x3x3 second-order elastic tensor, C_{ijkl}, with various methods for estimating other properties derived from the second order elastic tensor (e.g. bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio) in units of eV/A^3.

  Create an ElasticTensor object. The constructor throws an error if the shape of the input_matrix argument is not 3x3x3x3, i.e. in true tensor notation. Issues a warning if the input_matrix argument does not satisfy standard symmetries. Note that the constructor uses __new__ rather than __init__ according to the standard method of subclassing numpy ndarrays.

  Parameters:

    - input_array (3x3x3x3 array-like) – the 3x3x3x3 array-like representing the elastic tensor

    - tol (float) – tolerance for initial symmetry test of tensor

  agne_diffusive_thermalcond(*args, **kwargs)
  cahill_thermalcond(*args, **kwargs)
  clarke_thermalcond(*args, **kwargs)
  property compliance_tensor

    The Voigt notation compliance tensor, which is the matrix inverse of the Voigt notation elastic tensor.

  debye_temperature(*args, **kwargs)
  directional_elastic_mod(n) → float

    Calculate directional elastic modulus for a specific vector.

  directional_poisson_ratio(n: ArrayLike, m: ArrayLike, tol: float = 1e-08) → float

    Calculates the poisson ratio for a specific direction relative to a second, orthogonal direction.

    Parameters:

      - n (3-d vector) – principal direction

      - m (3-d vector) – secondary direction orthogonal to n

      - tol (float) – tolerance for testing of orthogonality

  classmethod from_independent_strains(strains, stresses, eq_stress=None, vasp=False, tol: float = 1e-10) → Self

    Constructs the elastic tensor least-squares fit of independent strains.

    Parameters:

      - strains (list of Strains) – list of strain objects to fit

      - stresses (list of Stresses) – list of stress objects to use in fit corresponding to the list of strains

      - eq_stress (Stress) – equilibrium stress to use in fitting

      - vasp (bool) – flag for whether the stress tensor should be converted based on vasp units/convention for stress

      - tol (float) – tolerance for removing near-zero elements of the resulting tensor.

  classmethod from_pseudoinverse(strains, stresses) → Self

    Class method to fit an elastic tensor from stress/strain data. Method uses Moore-Penrose pseudo-inverse to invert the s = C*e equation with elastic tensor, stress, and strain in voigt notation.

    Parameters:

      - stresses (Nx3x3 array-like) – list or array of stresses

      - strains (Nx3x3 array-like) – list or array of strains

  property g_reuss: float

    The G_r shear modulus (in eV/A^3).

  property g_voigt: float

    The G_v shear modulus (in eV/A^3).

  property g_vrh: float

    The G_vrh (Voigt-Reuss-Hill) average shear modulus (in eV/A^3).

  get_structure_property_dict(structure: Structure, include_base_props: bool = True, ignore_errors: bool = False) → dict[str, float | Structure | None]

    Get a dictionary of properties derived from the elastic tensor and an associated structure.

    Parameters:

      - structure (Structure) – structure object for which to calculate associated properties

      - include_base_props (bool) – whether to include base properties, like k_vrh, etc.

      - ignore_errors (bool) – if set to true, will set problem properties that depend on a physical tensor to None, defaults to False

  green_kristoffel(u) → float

    Get the Green-Kristoffel tensor for a second-order tensor.

  property homogeneous_poisson: float

    The homogeneous poisson ratio.

  property k_reuss: float

    The K_r bulk modulus (in eV/A^3).

  property k_voigt: float

    The K_v bulk modulus (in eV/A^3).

  property k_vrh: float

    The K_vrh (Voigt-Reuss-Hill) average bulk modulus (in eV/A^3).

  long_v(*args, **kwargs)
  property property_dict

    A dictionary of properties derived from the elastic tensor.

  snyder_ac(*args, **kwargs)
  snyder_opt(*args, **kwargs)
  snyder_total(*args, **kwargs)
  trans_v(*args, **kwargs)
  property universal_anisotropy: float

    The universal anisotropy value.

  property y_mod: float

    Calculates Young’s modulus (in SI units) using the Voigt-Reuss-Hill averages of bulk and shear moduli.

class ElasticTensorExpansion(c_list: Sequence)

  Bases: `TensorCollection`

  This class is a sequence of elastic tensors corresponding to an elastic tensor expansion, which can be used to calculate stress and energy density and inherits all of the list-based properties of TensorCollection (e.g. symmetrization, voigt conversion, etc.).

  Initialization method for ElasticTensorExpansion.

  Parameters:

    c_list (list or tuple) – sequence of Tensor inputs or tensors from which the elastic tensor expansion is constructed.

  calculate_stress(strain) → float

    Calculate’s a given elastic tensor’s contribution to the stress using Einstein summation.

  energy_density(strain, convert_GPa_to_eV=True)

    Calculate the elastic energy density due to a strain in eV/A^3 or GPa.

  classmethod from_diff_fit(strains, stresses, eq_stress=None, tol: float = 1e-10, order=3) → Self

    Generate an elastic tensor expansion via the fitting function defined below in diff_fit.

  get_compliance_expansion()

    Get a compliance tensor expansion from the elastic tensor expansion.

  get_effective_ecs(strain, order=2)

    Get the effective elastic constants from the elastic tensor expansion.

    Parameters:

      - strain (Strain or 3x3 array-like) – strain condition under which to calculate the effective constants

      - order (int) – order of the ecs to be returned

  get_ggt(n, u)

    Get the Generalized Gruneisen tensor for a given third-order elastic tensor expansion.

    Parameters:

      - n (3x1 array-like) – normal mode direction

      - u (3x1 array-like) – polarization direction

  get_gruneisen_parameter(temperature=None, structure=None, quad=None)

    Get the single average gruneisen parameter from the TGT.

    Parameters:

      - temperature (float) – Temperature in kelvin, if not specified will return non-cv-normalized value

      - structure (float) – Structure to be used in directional heat capacity determination, only necessary if temperature is specified

      - quadct (dict) – quadrature for integration, should be dictionary with “points” and “weights” keys defaults to quadpy.sphere.Lebedev(19) as read from file

  get_heat_capacity(temperature, structure: Structure, n, u, cutoff=100.0)

    Get the directional heat capacity for a higher order tensor expansion as a function of direction and polarization.

    Parameters:

      - temperature (float) – Temperature in kelvin

      - structure (float) – Structure to be used in directional heat capacity determination

      - n (3x1 array-like) – direction for Cv determination

      - u (3x1 array-like) – polarization direction, note that no attempt for verification of eigenvectors is made

      - cutoff (float) – cutoff for scale of kt / (hbar * omega) if lower than this value, returns 0

  get_stability_criteria(s, n)

    Get the stability criteria from the symmetric Wallace tensor from an input vector and stress value.

    Parameters:

      - s (float) – Stress value at which to evaluate the stability criteria

      - n (3x1 array-like) – direction of the applied stress

  get_strain_from_stress(stress) → float

    Get the strain from a stress state according to the compliance expansion corresponding to the tensor expansion.

  get_symmetric_wallace_tensor(tau)

    Get the symmetrized wallace tensor for determining yield strength criteria.

    Parameters:

      tau (3x3 array-like) – stress at which to evaluate the wallace tensor.

  get_tgt(temperature: float | None = None, structure: Structure = None, quad=None)

    Get the thermodynamic Gruneisen tensor (TGT) by via an integration of the GGT weighted by the directional heat capacity.

    See refs:

      R. N. Thurston and K. Brugger, Phys. Rev. 113, A1604 (1964). K. Brugger Phys. Rev. 137, A1826 (1965).

    Parameters:

      - temperature (float) – Temperature in kelvin, if not specified will return non-cv-normalized value

      - structure (Structure) – Structure to be used in directional heat capacity determination, only necessary if temperature is specified

      - quadct (dict) – quadrature for integration, should be dictionary with “points” and “weights” keys defaults to quadpy.sphere.Lebedev(19) as read from file

  get_wallace_tensor(tau)

    Get the Wallace Tensor for determining yield strength criteria.

    Parameters:

      tau (3x3 array-like) – stress at which to evaluate the wallace tensor

  get_yield_stress(n)

    Get the yield stress for a given direction.

    Parameters:

      n (3x1 array-like) – direction for which to find the yield stress

  omega(structure: Structure, n, u)

    Find directional frequency contribution to the heat capacity from direction and polarization.

    Parameters:

      - structure (Structure) – Structure to be used in directional heat capacity determination

      - n (3x1 array-like) – direction for Cv determination

      - u (3x1 array-like) – polarization direction, note that no attempt for verification of eigenvectors is made

  property order: int

    Order of the elastic tensor expansion, i.e. the order of the highest included set of elastic constants.

  thermal_expansion_coeff(structure: Structure, temperature: float, mode: Literal['dulong - petit', 'debye'] = 'debye')

    Get thermal expansion coefficient from third-order constants.

    Parameters:

      - temperature (float) – Temperature in kelvin, if not specified will return non-cv-normalized value

      - structure (Structure) – Structure to be used in directional heat capacity determination, only necessary if temperature is specified

      - mode (str) – mode for finding average heat-capacity, current supported modes are ‘debye’ and ‘dulong-petit’

class NthOrderElasticTensor(input_array, check_rank=None, tol: float = 0.0001)

  Bases: `Tensor`

  An object representing an nth-order tensor expansion of the stress-strain constitutive equations.

  Parameters:

    - input_array (np.ndarray) – input array for tensor

    - check_rank (int) – rank of tensor to check

    - tol (float) – tolerance for initial symmetry test of tensor

  GPa_to_eV_A3 = 0.006241509074460764
  calculate_stress(strain)

    Calculate’s a given elastic tensor’s contribution to the stress using Einstein summation.

    Parameters:

      strain (3x3 array-like) – matrix corresponding to strain

  energy_density(strain, convert_GPa_to_eV=True)

    Calculate the elastic energy density due to a strain.

  classmethod from_diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10) → Self

    Takes a list of strains and stresses, and returns a list of coefficients for a polynomial fit of the given order.

    Parameters:

      - strains – a list of strain values

      - stresses – the stress values

      - eq_stress – The stress at which the material is assumed to be elastic.

      - order – The order of the polynomial to fit. Defaults to 2

      - tol (float) – tolerance for the fit.

    Returns:

      the fitted elastic tensor

    Return type:

      NthOrderElasticTensor

  property order

    Order of the elastic tensor.

  symbol = 'C'

diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10)

  nth order elastic constant fitting function based on central-difference derivatives with respect to distinct strain states. The algorithm is summarized as follows:

  1. Identify distinct strain states as sets of indices for which nonzero strain values exist, typically [(0), (1), (2), (3), (4), (5), (0, 1) etc.]

  2. For each strain state, find and sort strains and stresses by strain value.

  3. Find first, second .. nth derivatives of each stress with respect to scalar variable corresponding to the smallest perturbation in the strain.

  4. Use the pseudo-inverse of a matrix-vector expression corresponding to the parameterized stress-strain relationship and multiply that matrix by the respective calculated first or second derivatives from the previous step.

  5. Place the calculated nth-order elastic constants appropriately.

  Parameters:

    - order (int) – order of the elastic tensor set to return

    - strains (nx3x3 array-like) – Array of 3x3 strains to use in fitting of ECs

    - stresses (nx3x3 array-like) – Array of 3x3 stresses to use in fitting ECs. These should be PK2 stresses.

    - eq_stress (3x3 array-like) – stress corresponding to equilibrium strain (i.e. “0” strain state). If not specified, function will try to find the state in the list of provided stresses and strains. If not found, defaults to 0.

    - tol (float) – value for which strains below are ignored in identifying strain states.

  Returns:

    Set of tensors corresponding to nth order expansion of the stress/strain relation

find_eq_stress(strains, stresses, tol: float = 1e-10)

  Find stress corresponding to zero strain state in stress-strain list.

  Parameters:

    - strains (Nx3x3 array-like) – array corresponding to strains

    - stresses (Nx3x3 array-like) – array corresponding to stresses

    - tol (float) – tolerance to find zero strain state

generate_pseudo(strain_states, order=3)

  Generate the pseudo-inverse for a given set of strains.

  Parameters:

    - strain_states (6xN array like) – a list of Voigt-notation strain-states, i.e. perturbed indices of the strain as a function of the smallest strain e.g. (0, 1, 0, 0, 1, 0)

    - order (int) – order of pseudo-inverse to calculate

  Returns:

    for each order tensor, these can be multiplied by the central

      difference derivative of the stress with respect to the strain state

    absent_syms: symbols of the tensor absent from the PI expression

  Return type:

    pseudo_inverses

get_diff_coeff(hvec, n=1)

  Helper function to find difference coefficients of an derivative on an arbitrary mesh.

  Parameters:

    - hvec (1D array-like) – sampling stencil

    - n (int) – degree of derivative to find

get_strain_state_dict(strains, stresses, eq_stress=None, tol: float = 1e-10, add_eq=True, sort=True)

  Create a dictionary of voigt notation stress-strain sets keyed by “strain state”, i.e. a tuple corresponding to the non-zero entries in ratios to the lowest nonzero value, e.g. [0, 0.1, 0, 0.2, 0, 0] -> (0,1,0,2,0,0) This allows strains to be collected in stencils as to evaluate parameterized finite difference derivatives.

  Parameters:

    - strains (Nx3x3 array-like) – strain matrices

    - stresses (Nx3x3 array-like) – stress matrices

    - eq_stress (Nx3x3 array-like) – equilibrium stress

    - tol (float) – tolerance for sorting strain states

    - add_eq (bool) – Whether to add eq_strain to stress-strain sets for each strain state. Defaults to True.

    - sort (bool) – flag for whether to sort strain states

  Returns:

    strain state keys and dictionaries with stress-strain data corresponding to strain state

  Return type:

    dict

get_symbol_list(rank, dim=6)

  Get a symbolic representation of the Voigt-notation tensor that places identical symbols for entries related by index transposition, i.e. C_1121 = C_1211 etc.

  Parameters:

    - dim (int) – dimension of matrix/tensor, e.g. 6 for voigt notation and 3 for standard

    - rank (int) – rank of tensor, e.g. 3 for third-order ECs

  Returns:

    tuple of arrays representing the distinct

      indices and the tensor with equivalent indices assigned as above

  Return type:

    tuple[np.array, np.array]

raise_if_unphysical(func)

  Wrapper for functions or properties that should raise an error if tensor is unphysical.

subs(entry, cmap)

  Sympy substitution function, primarily for the purposes of numpy vectorization.

  Parameters:

    - entry (symbol or exp) – sympy expr to undergo subs

    - cmap (dict) – map for symbols to values to use in subs

  Returns:

    Evaluated expression with substitution

## pymatgen.analysis.elasticity.strain module

This module provides classes and methods used to describe deformations and strains, including applying those deformations to structure objects and generating deformed structure sets for further calculations.

class Deformation(deformation_gradient)

  Bases: `SquareTensor`

  Subclass of SquareTensor that describes the deformation gradient tensor.

  Create a Deformation object. Note that the constructor uses __new__ rather than __init__ according to the standard method of subclassing numpy arrays.

  Parameters:

    deformation_gradient (3x3 array-like) – the 3x3 array-like representing the deformation gradient

  apply_to_structure(structure: Structure)

    Apply the deformation gradient to a structure.

    Parameters:

      structure (Structure object) – the structure object to be modified by the deformation

  classmethod from_index_amount(matrix_pos, amt) → Self

    Factory method for constructing a Deformation object from a matrix position and amount.

    Parameters:

      - matrix_pos (tuple) – tuple corresponding the matrix position to have a perturbation added

      - amt (float) – amount to add to the identity matrix at position matrix_pos

  get_perturbed_indices(tol: float = 1e-08) → list[tuple[int, int]]

    Get indices of perturbed elements of the deformation gradient, i.e. those that differ from the identity.

  property green_lagrange_strain

    Calculate the Euler-Lagrange strain from the deformation gradient.

  is_independent(tol: float = 1e-08)

    Check to determine whether the deformation is independent.

  symbol = 'd'

class DeformedStructureSet(structure: Structure, norm_strains: Sequence[float] = (-0.01, -0.005, 0.005, 0.01), shear_strains: Sequence[float] = (-0.06, -0.03, 0.03, 0.06), symmetry=False)

  Bases: `Sequence`

  class that generates a set of independently deformed structures that can be used to calculate linear stress-strain response.

  Construct the deformed geometries of a structure. Generates m + n deformed structures according to the supplied parameters.

  Parameters:

    - structure (Structure) – structure to undergo deformation

    - norm_strains (list of floats) – strain values to apply to each normal mode. Defaults to (-0.01, -0.005, 0.005, 0.01).

    - shear_strains (list of floats) – strain values to apply to each shear mode. Defaults to (-0.06, -0.03, 0.03, 0.06).

    - symmetry (bool) – whether or not to use symmetry reduction.

class Strain(strain_matrix)

  Bases: `SquareTensor`

  Subclass of SquareTensor that describes the Green-Lagrange strain tensor.

  Create a Strain object. Note that the constructor uses __new__ rather than __init__ according to the standard method of subclassing numpy ndarrays. Note also that the default constructor does not include the deformation gradient.

  Parameters:

    strain_matrix (ArrayLike) – 3x3 matrix or length-6 Voigt notation vector representing the Green-Lagrange strain

  classmethod from_deformation(deformation: ArrayLike) → Self

    Factory method that returns a Strain object from a deformation gradient.

    Parameters:

      deformation (ArrayLike) – 3x3 array defining the deformation

  classmethod from_index_amount(idx: tuple | int, amount: float) → Self

    Like Deformation.from_index_amount, except generates a strain from the zero 3x3 tensor or Voigt vector with the amount specified in the index location. Ensures symmetric strain.

    Parameters:

      - idx (tuple or integer) – index to be perturbed, can be Voigt or full-tensor notation

      - amount (float) – amount to perturb selected index

  get_deformation_matrix(shape: Literal['upper', 'lower', 'symmetric'] = 'upper')

    Get the deformation matrix.

    Parameters:

      shape ('upper' | 'lower' | 'symmetric') – method for determining deformation ‘upper’ produces an upper triangular defo ‘lower’ produces a lower triangular defo ‘symmetric’ produces a symmetric defo

  symbol = 'e'
  property von_mises_strain

    Equivalent strain to Von Mises Stress.

convert_strain_to_deformation(strain, shape: Literal['upper', 'lower', 'symmetric'])

  This function converts a strain to a deformation gradient that will produce that strain. Supports three methods:

  Parameters:

    - strain (3x3 array-like) – strain matrix

    - shape – (‘upper’ | ‘lower’ | ‘symmetric’): method for determining deformation ‘upper’ produces an upper triangular defo ‘lower’ produces a lower triangular defo ‘symmetric’ produces a symmetric defo

## pymatgen.analysis.elasticity.stress module

This module provides the Stress class used to create, manipulate, and calculate relevant properties of the stress tensor.

class Stress(stress_matrix)

  Bases: `SquareTensor`

  This class extends SquareTensor as a representation of the stress.

  Create a Stress object. Note that the constructor uses __new__ rather than __init__ according to the standard method of subclassing numpy ndarrays.

  Parameters:

    stress_matrix (3x3 array-like) – the 3x3 array-like representing the stress

  property dev_principal_invariants

    The principal invariants of the deviatoric stress tensor, which is calculated by finding the coefficients of the characteristic polynomial of the stress tensor minus the identity times the mean stress.

  property deviator_stress

    The deviatoric component of the stress.

  property mean_stress

    The mean stress.

  piola_kirchoff_1(def_grad)

    Calculates the first Piola-Kirchoff stress.

    Parameters:

      def_grad (3x3 array-like) – deformation gradient tensor

  piola_kirchoff_2(def_grad)

    Calculates the second Piola-Kirchoff stress.

    Parameters:

      def_grad (3x3 array-like) – rate of deformation tensor

  symbol = 's'
  property von_mises

    The von Mises stress.