torch_sim.elastic

Calculation of elastic properties of crystals.

Primary Sources and References for Crystal Elasticity.

  • Landau, L.D. & Lifshitz, E.M. “Theory of Elasticity” (Volume 7 of Course of Theoretical Physics)

  • Teodosiu, C. (1982) “Elastic Models of Crystal Defects”

Review Articles:

  • Mouhat, F., & Coudert, F. X. (2014). “Necessary and sufficient elastic stability conditions in various crystal systems” Physical Review B, 90(22), 224104

Online Resources: - Materials Project Documentation

Functions

calculate_elastic_moduli

Calculate elastic moduli from the elastic tensor.

calculate_elastic_tensor

Calculate the elastic tensor of a structure.

full_3x3_to_voigt_6_stress

Form a 6 component stress vector in Voigt notation from a 3x3 matrix.

get_bravais_type

Check and return the crystal system of a structure.

get_cart_deformed_cell

Deform a unit cell and scale atomic positions accordingly.

get_elastic_coeffs

Calculate elastic tensor from stress-strain relationships.

get_elastic_tensor_from_coeffs

Convert the symmetry-reduced elastic constants to full 6x6 elastic tensor.

get_elementary_deformations

Generate elementary deformations for elastic tensor calculation.

get_strain

Calculate strain tensor in Voigt notation.

hexagonal_symmetry

Generate equation matrix for hexagonal crystal symmetry.

monoclinic_symmetry

Generate equation matrix for monoclinic crystal symmetry.

orthorhombic_symmetry

Generate equation matrix for orthorhombic crystal symmetry.

regular_symmetry

Generate equation matrix for cubic (regular) crystal symmetry.

tetragonal_symmetry

Generate equation matrix for tetragonal crystal symmetry.

triclinic_symmetry

Generate equation matrix for triclinic crystal symmetry.

trigonal_symmetry

Generate equation matrix for trigonal crystal symmetry.

voigt_6_to_full_3x3_stress

Convert a 6-component stress vector in Voigt notation to a 3x3 matrix.

Classes

DeformationRule

Defines rules for applying deformations based on crystal symmetry.