Content:
1 Voronoi tessellation.
The Voronoi polycrystalline structure integrated in LAMMPS.
File name: region.h region.cpp
The LAMMPS official region commond is defined as in LAMMPS site.
region ID style args keyword arg ...
ID = user-assigned name for the region
style = delete or block or cone or cylinder or plane or prism or sphere or union or intersect zero or more keyword/arg pairs may be appended
keyword = side or units or move or rotate or open accelerated styles (with same args) = block/kk
This modification add a keyword voronoi which will be followed by three arguments nx ny nz.
voronoi keywords args = nx ny nz
nx = the integer number of cells in the x direction of this region
ny = the integer number of cells in the y direction of this region
nz = the integer number of cells in the z direction of this region
2 Dislocation recognition
The dislocation class is an object oriented model as a result of the dislocation recognition algorithm. This class will be instanced once a dislocation in MD model is recognised and will be updated if the dislocation has any changes in the current step.
Dislocation file: dislocation.h dislocation.cpp
3 Dislocation pair force
The pair of dislocation is used to calculate the dislocation potential based on the dislocation recognition method.
There are two files:
pair_dislocation.h pair_dislocation.cpp
4 Compute command
The compute command in LAMMPS has been revised with a new style 'dislocation'. The usage of this command in LAMMPS is:
compute ID group-ID style args
ID = user-assigned name for the computation
group-ID = ID of the group of atoms to perform the computation on
style = one of a list of possible style names (see below)
args = arguments used by a particular style
The style is 'dislocation' added with a args to determine the cutoff radius in this computing as a parameter.
For example:
compute 1 all dislocation 3
files: compute_dislocation.h compute_dislocation.cpp