Redefined functions relating to collective diffusion coefficient and reduced ionic condictivity. #3
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Left the notebook the same, since it will now be correct with the way the functions are defined.
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Fixed error in docstrings, updated example jupyter notebook and defined a reduced_ionic_conductivity function.
bjmorgan
requested changes
Jul 8, 2020
| """ | ||
| Returns the reduced ionic conductivity, \u03C3\' ( D_J * n_natoms). | ||
| Returns the collective or "jump" diffusion coefficient multiplied by the number of atoms, |
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This is potentially misleading. This method returns the collective diffusion coefficient, which is equal to the "jump" diffusion coefficient multiplied by the number of atoms, D_J * N.
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| (Float): the collective or "jump" diffusion coefficient multiplied by the number of | ||
| atoms, ( D_J * number_of_atoms). |
| """ | ||
| if self.has_run: | ||
| return self.atoms.collective_dr_squared() / ( 6.0 * self.lattice.time ) | ||
| else: | ||
| return None | ||
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| @property | ||
| def collective_diffusion_coefficient( self ): | ||
| def collective_diffusion_coefficient_per_atom( self ): | ||
| """ | ||
| Returns the collective or "jump" diffusion coefficient, D_J. |
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This is incorrect. Returns the collective diffusion coefficient per atom, which is equal to the "jump" diffusion coefficient.
| @@ -298,7 +300,25 @@ def collective_diffusion_coefficient( self ): | |||
| (Float): The collective diffusion coefficient, D_J. | |||
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Inconsistent. The collective diffusion coefficient is D_J * N_atoms.
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Left the notebook the same, since it will now be correct with the way the functions are defined.