CGTools

Overview

This section of documentation concerns the generation of coarse grained (CG) morphologies and the subsequent relaxation into amorphous / crystalline off-lattice morphologies with respective distribution of COG sites using iterative Boltzmann inversion (IBI). The workflow consists of four steps:

  1. Generation of CG lattice morphology with CGMC or CGkMC, including orientation of sites indicating crystallinity
  2. Generation of IBI potentials for pristine A and B phases and a mixed A:B phase, using COG and orientation profiles extracted e.g. from Deposit structures
  3. Relaxation of the CG lattice morphology using the IBI potentials generated in step 2.

The results of the search are