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:
- Generation of CG lattice morphology with CGMC or CGkMC, including orientation of sites indicating crystallinity
- 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
- Relaxation of the CG lattice morphology using the IBI potentials generated in step 2.
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