elasticity#

Elastic defect properties

Functions

`get_elastic_dipole_tensor`	Calculate elastic dipole tensor from stresses.
`get_relaxation_volume`	Calculate relaxation volume from stresses.

get_elastic_dipole_tensor(stress_defect, stress_bulk, bulk_volume, corrections={})[source]#

Calculate elastic dipole tensor from stresses.

Parameters:

stress_defect (np.array) – Stresses from defect calculation in kbar (VASP output)
stress_bulk (np.array) – Stresses from bulk calculation in kbar (VASP output)
bulk_volume (float) – Cell volume of bulk calculation in A°^3.
corrections (bool) – Add correction terms to the residual stress tensor.

Returns:

dipole_tensor – Elastic dipole tensor in eV.

Return type:

np.array

get_relaxation_volume(stress_defect, stress_bulk, bulk_modulus, bulk_volume, corrections={})[source]#

Calculate relaxation volume from stresses.

Parameters:

stress_defect (np.array) – Stresses from defect calculation in kbar (VASP output)
stress_bulk (np.array) – Stresses from bulk calculation in kbar (VASP output)
bulk_volume (float) – Cell volume of bulk calculation in A°^3.
bulk_modulus (float) – Bulk modulus in GPa.
corrections (bool) – Add correction terms to the residual stress tensor.

Returns:

rel_volume – Relaxation volume in A°^3.

Return type:

float

elasticity