Loading README.md +14 −4 Original line number Diff line number Diff line Loading @@ -3,11 +3,21 @@ This python package helps you create orthogonal grain boundary supercells for at coincident site lattice (CSL) formulations for cubic materials (sc, bcc, fcc, diamond). I intend to extend it to hcp structures soon. # Structure There are two main scripts: csl_generator and gb_generator which you need to use in this order to produce the final gb structure. in this description I will explain the steps to use the code in the Terminal and I have also attached two jupyter notebooks that describe how the code be can be accessed and used in the notebboks by examples. There are two main scripts: _csl_generator_ and _gb_generator_ which you need to use in this order to produce the final gb structure. In this description I will explain the steps to use the code in the Terminal and I have also attached two _jupyter notebooks_ that describe how the code be can be accessed and used in the notebboks by various examples. Have a look at: # 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, , example criteria have been shown to pinpoint the boundary plane of interest. ko Loading
README.md +14 −4 Original line number Diff line number Diff line Loading @@ -3,11 +3,21 @@ This python package helps you create orthogonal grain boundary supercells for at coincident site lattice (CSL) formulations for cubic materials (sc, bcc, fcc, diamond). I intend to extend it to hcp structures soon. # Structure There are two main scripts: csl_generator and gb_generator which you need to use in this order to produce the final gb structure. in this description I will explain the steps to use the code in the Terminal and I have also attached two jupyter notebooks that describe how the code be can be accessed and used in the notebboks by examples. There are two main scripts: _csl_generator_ and _gb_generator_ which you need to use in this order to produce the final gb structure. In this description I will explain the steps to use the code in the Terminal and I have also attached two _jupyter notebooks_ that describe how the code be can be accessed and used in the notebboks by various examples. Have a look at: # 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, , example criteria have been shown to pinpoint the boundary plane of interest. ko
