local_strain
The Birch-Murnaghan equation of state is provided as default. The equation of the local strain can be changed by the user.
- local_strain.Birch_Murnaghan(strain_parameter, local_x, global_x, N_atom)[source]
A function to calculate local strain energy according to Birch-Murnaghan equation of state. Assumption: B0V0 and B0’ is constant regardless of local composition
- Parameters
strain_parameter ([B0V0, B0', 1, V0(x=1)/V0(x=0)] or [B0V0, B0', V0(x=0), V0(x=1)]) – fitting parameters
local_x (float 0~1) – local composition
global_x (float 0~1) – average composition
N_atom (int) – the number of mixing atoms
- Returns
local strain energy calculated from Birch-Murnaghan equation of state [eV/mixing atom] or [J/mixing atom]
- Rypte
float
- local_strain.Murnaghan(strain_parameter, local_x, global_x, N_atom)[source]
A function to calculate local strain energy according to Murnaghan equation of state. Assumption: K0V0 and K0’ is constant regardless of local composition
- Parameters
strain_parameter ([K, K', 1, V0(x=1)/V0(x=0)] or [K, K', V0(x=0), V0(x=1)]) – fitting parameters
local_x (float 0~1) – local composition
global_x (float 0~1) – average composition
N_atom (int) – the number of mixing atoms
- Returns
local strain energy calculated from Birch-Murnaghan equation of state [eV/mixing atom] or [J/mixing atom]
- Rypte
float
- local_strain.local_strain(strain_parameter, local_x, global_x, N_atom)[source]
A function to calculate local strain energy
- Parameters
strain_parameter (list) – fitting parameters
local_x (float 0~1) – local composition
global_x (float 0~1) – average composition
N_atom (int) – the number of mixing atoms
- Returns
local strain energy [eV/mixing atom] or [J/mixing atom]
- Rypte
float
Note
The fitting equations in the local_strain module can be manually modified by user