vacancydisloop option added

This commit is contained in:
Alex Selimov 2020-03-13 15:55:45 -04:00
parent c800d3261a
commit fc20350748
4 changed files with 117 additions and 54 deletions

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@ -165,9 +165,9 @@ This options adds an arbitrarily oriented dislocation into your model based on u
-disloop loop_normal radius x y z bx by bz poisson
````
This option deletes vacancies on a plane which when minimized should result in a dislocation loop structure. The arguments are below:
This option imposes the displacement field for a dislocation in order to create a loop. This loop is unstable and will close if stress isn't applied.
`dim` - The box dimension which defines the normal to the loop plane. As of now this dimension must be a closed back direction, meaning that for fcc a box dimension has to be of the (111) family of planes. Either `x`, `y`, or `z`.
`loop_normal` - The box dimension which defines the normal to the loop plane. As of now this dimension must be a closed back direction, meaning that for fcc a box dimension has to be of the (111) family of planes. Either `x`, `y`, or `z`.
`n` - The number of atoms to delete on the loop plane
@ -177,6 +177,14 @@ This option deletes vacancies on a plane which when minimized should result in a
`poisson` - Poisson ratio for continuum solution
### Option vacancy_disloop
```
-vacancydisloop loop_normal radius x y z
```
This option creates a circular planar vacancy cluster of radius `radius` normal to the `loop_normal` centered on position `x y z`. Upon relaxing or energy minimization this cluster should become a prismatic dislocation loop.
### Option Group
`-group select_type group_shape shape_arguments additional keywords`