Hello,
Using Atomsk I created two Shockley partials within fcc crystal, and then visualized the structure using OVITO. Unfortunately DXA said ‘No dislocations found’. I understand that partials are a bit tricky, but OVITO is able to detect them in fcc (No partial dislocation for bcc by DXA). Please help.
al-partials.py (1.5 KB)
Al_elastic.txt (195 Bytes)
Hi,
OVITO can identify a wide range of partial dislocations in the FCC lattice. A list of recognized types is available in the modifier settings panel. However, other defects with non-zero Burgers vectors will still be detected and classified as “other” dislocations.
You can refer to one of our test files, which shows two 1/2<110> dislocations splitting into four 1/6<112> Shockley partials. This is illustrated in the following image:
You can check one of our test files, where you should see two 1/2<110> dislocations split into 4 1/6<112> Shockley partials. This can be seen in the following image:
In contrast, your structure appears to have a large defect in the center where the displacement fields do not match those expected for the intended dislocations. This defect is shown in the following image:
In my experience, creating partial dislocations with Atomsk can be a bit tricky. As an alternative, I recommend generating a perfect dislocation and then relaxing the structure using energy minimization to obtain the partial dislocation configuration.
Thanks for your suggestions. Indeed, after relaxing a perfect edge dislocation (created with atomsk’s command “edge_rm”) I saw its dissociation into two partials.
