CRelax
Modelling point defects in crystal BCC and FCC lattices using pair-wise potentials or embedded atom model
Installing
CRelax is a single LatticeRelaxation.exe file - just download it from github or bintray official mirror and execute.
It is tested on Windows XP and Windows 7, but should work on Vista and 8. Both 32-bit and 64-bit systems are supported
You can also download some sample potentials data - there're Johnson pair-wise potential for FeFe and also embedded atom potentials for FeFe and FeP lattices. An archive potentials.zip is also availabl both on github and bintray official mirror
Usage: vacancy in α-Fe (Johnson potential)
Let's calculate the relaxation energy after introducing a vacancy in BCC iron using pair-wise potential
Start CRelax and generate a BCC lattice. Default settings will work:
Select one atom - it will be highlighted with green; you can see the coordinate (in lattice parameters) in the right bottom corner. Let us select atom (0.5, 0.5, 0.5):
Click on (X) icon in toolbar and remove the atom. This is how vacancies are introduced.
Now open potentials dialog using main menu item Potentials/Select Potential
And select Johnson potential jFeFe.pt for Fe-Fe pair:
Click on play icon in Toolbar - observer the atoms are moving until the reach the equilibrium positions. Once simulation is finished, you'll see a results dialog:
You can use your mouse to rotate the lattice, press ALT+Mouse and PageUp/PageDown to move the "camera" Now you can see that atoms have shifted after relaxation of the lattice with a vacancy:
