Modelling point defects in crystal BCC and FCC lattices using pair-wise potentials or embedded atom model
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
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:
