GBstudio ver. 3
Grain Boundary Studio
What's the GBstudio?
The GBstudio is a Java applet for generating initial configurations of atomistic grain-boundary models.
It generates 3D-periodic models for molecular dynamics or ab initio calculation.
You can use the GBstudio directly on your web-browser.
What's the target structure?
The GBstudio generates 3D-periodic models including two grain boundaries between two grains
which have the same crystal structure except for their orientations.
You can check the output images of the GBstudio in the sample gallery.
These samples can be called by the open button of the GBstudio.
Note: The grain-boundary model of the GBstudio is based on simple geometrical operation and does not include the energetical effect on structure relaxation.
crystal (Xtal): Single crystal models with arbitrary translation vectors
CLS: Coincident Site Lattice (CSL) models up to Σ = 99 (cubic crystals)
T/T: Symmetric Tilt and Twist grain boundaries (monoclinic to cubic crystals)
ed: Find and manipulate abnormal atomic pairs at the grain boundaries
set: Settings of atomic colors and radii, default view angle, output format, etc.
The Java3D version is recomended for ordinary use. The PureJava version is useful when you build large models compose of more than 10 000 atoms.
- Java3D version
for < 10 000 atoms
- PureJava version
for < 1 000 000 atoms
- In the crystal (Xtal) menu, select space group, input lattice constants,
add elements and atomic coordinates, and push BUILD button to generate single crystal models.
- In the CSL menu, set sigma value, GB plane and axes, super cell size,
and push BUILD button to generate CLS GB models.
- In the T/T menu, set GB type, rotation angle, supercell size,
and push BUILD button to generate tilt or twist GB models.
- In the ed(it) menu, set cut-off value and push search button to list up atomic pairs
having short bond lengths at GBs.
Click an atom on the list to highlight it in the model window, and execute 'eliminate' or 'merge'.
- In the set menu, you can change atomic colors and radii, output format, and several GBstudio settings.
- By the open button, you can recall the models in the sample gallery.
- By the browse button, you can see and copy the atomic coordinates of the model.
Note: The Java security policy
should be modified to enable copy&paste from Java applet windows to a local file.
- The save button is for the application mode and does not work on the applet mode.
- The view size and angle of the model can be modified by mouse operation and 'xy' to 'obl.' buttons
- Position of GBs (hence positions of grains A and B) in the periodic cell
can be shifted by '<' and '>' buttons.
- By default, '&' and 'bond' buttons will draw H atoms in the model as spheres.
This setting is intended for metal-hydrogen systems.
You can select a normal mode in the set menu.
Information on GBstudio (in Japanese)
Web browser, Java plug-in, Java3D plug-in (recommended), 3-button mouse (recommended)
Web browser, Java and Java3D(recommended) plug-ins (pre-installed on OSX 10.6 and before), 3-button mouse (recommended)
Keywordsˇ§ˇˇgrain boundary, CSL, sigma, tilt, twist, periodic boundary,
modeling, builder, software, atomic coordinates, first-principles, molecular dynamics, simulation
from 15 July 2003 to Feb 2020