Loading README.md +31 −3 Original line number Diff line number Diff line Loading @@ -10,9 +10,37 @@ describe how the code be can be accessed and used in the notebboks by various ex # Usage To pick a grain boundary (GB) 5 degrees of freedom need to be fixed: rotation axis, rotation angle and GB plane orientation. We start by choosing only an axis, say a low index [1, 1, 1] and list the possibilities for the angle (sigma). Once you pick this a CSL minimal cell will be created and you can see a list of possible GB plane orientations within the CSL that you pick from. In the jupyter notebooks, [Usage_of_GB_code.ipynb](./Usage_of_GB_code.ipynb), example criteria have been shown to help pinpoint the boundary plane of interest. these and additionally a basis, a CSL minimal cell will be created and you can see a list of possible GB plane orientations within the CSL that you pick from. In the jupyter notebooks, [Usage_of_GB_code.ipynb](./Usage_of_GB_code.ipynb), example criteria have been shown to help pinpoint the boundary plane of interest. The first code [_csl_generator_](./csl_generator.py) runs in two modes: _First mode: "python CSLgenerator.py axis(u v w) [limit]" -----> Where the u v w are the indices of the rotation axis such as 1 0 0, 1 1 1, 1 1 0 and so on. The limit is the maximum Sigma of interest. (the limit by default: 100)_ _ex:_ ``` > python csl_generator.py 1 1 1 50 ... Sigma: 1 Theta: 0.00 Sigma: 3 Theta: 60.00 Sigma: 7 Theta: 38.21 Sigma: 13 Theta: 27.80 Sigma: 19 Theta: 46.83 Sigma: 21 Theta: 21.79 Sigma: 31 Theta: 17.90 Sigma: 37 Theta: 50.57 Sigma: 39 Theta: 32.20 Sigma: 43 Theta: 15.18 Sigma: 49 Theta: 43.57 ``` Loading Loading
README.md +31 −3 Original line number Diff line number Diff line Loading @@ -10,9 +10,37 @@ describe how the code be can be accessed and used in the notebboks by various ex # Usage To pick a grain boundary (GB) 5 degrees of freedom need to be fixed: rotation axis, rotation angle and GB plane orientation. We start by choosing only an axis, say a low index [1, 1, 1] and list the possibilities for the angle (sigma). Once you pick this a CSL minimal cell will be created and you can see a list of possible GB plane orientations within the CSL that you pick from. In the jupyter notebooks, [Usage_of_GB_code.ipynb](./Usage_of_GB_code.ipynb), example criteria have been shown to help pinpoint the boundary plane of interest. these and additionally a basis, a CSL minimal cell will be created and you can see a list of possible GB plane orientations within the CSL that you pick from. In the jupyter notebooks, [Usage_of_GB_code.ipynb](./Usage_of_GB_code.ipynb), example criteria have been shown to help pinpoint the boundary plane of interest. The first code [_csl_generator_](./csl_generator.py) runs in two modes: _First mode: "python CSLgenerator.py axis(u v w) [limit]" -----> Where the u v w are the indices of the rotation axis such as 1 0 0, 1 1 1, 1 1 0 and so on. The limit is the maximum Sigma of interest. (the limit by default: 100)_ _ex:_ ``` > python csl_generator.py 1 1 1 50 ... Sigma: 1 Theta: 0.00 Sigma: 3 Theta: 60.00 Sigma: 7 Theta: 38.21 Sigma: 13 Theta: 27.80 Sigma: 19 Theta: 46.83 Sigma: 21 Theta: 21.79 Sigma: 31 Theta: 17.90 Sigma: 37 Theta: 50.57 Sigma: 39 Theta: 32.20 Sigma: 43 Theta: 15.18 Sigma: 49 Theta: 43.57 ``` Loading
