Building grain boundaries

[yasheng]

Hi,

I was wondering if VNL has any dedicated grain boundary builder Addon feature?  Something like this would be very helpful: https://staff.aist.go.jp/h.ogawa/GBstudio/indexE.html 


Regards,
Yasheng

[Ulrik G. Vej-Hansen]

Yes, there is a Polycrystal plugin, available as part of the SCAITools AddOn. See this page for more information on Builder plugins: docs.quantumwise.com/tutorials/builder_manual/builder_plugins/builder_plugins.html

And this tutorial which uses the Polycrystal plugin: http://docs.quantumwise.com/tutorials/creep_experiment_cu_polycrystal/creep_experiment_cu_polycrystal.html

[Daniele Stradi]

Also, if you want to simulate one single grain boundary such as those shown here:
https://staff.aist.go.jp/h.ogawa/GBstudio/gallery/indexE.html

you can simply use the Surface (Cleave) and Interface Builders plugins. Here it is shown how to generate a simple grain boundary in the context of a thermal conductance calculation, see section "Preparing the grain boundary":
http://docs.quantumwise.com/tutorials/interfacial_thermal_conductance/interfacial_thermal_conductance.html?highlight=thermal%20conductance

Regards,
Daniele.

[sandy1593]

polycrystal builder plugin is not working for hexagon lattice. So how can one generate grain boundaries in hexagonal or tetragonal lattice?

[Ulrik G. Vej-Hansen]

I would suggest you look at three approaches and decide which one is best for you.

1. See if you can transform the structure to a cubic structure.
2. Find a cubic structure that is a good approximation for the structure you wish to study, even if it is not symmetrically equivalent.
3. (Recommended only for experts) Upgrade the AddOn yourself, though we obviously do not guarantee the results in that case. You can find the polycrystal builder here: ...\QuantumATK-2018.06-SP1-1\lib\site-packages\AddOns\SCAITools\polycrystal

[Anders Blom]

The polycrystal builder in 2019.03 (and probably some earlier versions, but maybe not very old ones) works fine with hexagonal and tetragonal original crystals. It doesn't generate a hexagonal supercell, but I don't see any need for that (note that any hexagonal cell can be converted to an orthorhombic supercell).

Ulrik's point 3 should be disregarded as this plugin is not released with source code, as most other plugins are.

[sandy1593]

How to make grain boundary in a single layer of any material using quantumwise?

[Petr Khomyakov]

Please read the post above.