get_elastic_tensor_from_coeffs¶
- torch_sim.elastic.get_elastic_tensor_from_coeffs(Cij, bravais_type)[source]¶
Convert the symmetry-reduced elastic constants to full 6x6 elastic tensor.
- Parameters:
Cij (Tensor) – Tensor containing independent elastic constants for the given symmetry
bravais_type (BravaisType) – Crystal system determining the symmetry rules
- Returns:
Full 6x6 elastic tensor with all components
- Return type:
Notes
The mapping follows Voigt notation where: 1 = xx, 2 = yy, 3 = zz, 4 = yz, 5 = xz, 6 = xy
The number of independent constants varies by symmetry: - Cubic: 3 (C11, C12, C44) - Hexagonal: 5 (C11, C12, C13, C33, C44) - Trigonal: 6 (C11, C12, C13, C14, C33, C44) - Tetragonal: 7 (C11, C12, C13, C16, C33, C44, C66) - Orthorhombic: 9 (C11, C22, C33, C12, C13, C23, C44, C55, C66) - Monoclinic: 13 constants (C11, C22, C33, C12, C13, C23, C44, C55,
C66, C15, C25, C35, C46)
Triclinic: 21 constants