Has anyone done that work? Which kind of software can do that job? Crystalmaker or ? See appendix for reference file. Thank you.
What you need is a code that apart of the covalent bonding forces it incorporates Van der Waals forces as well. A DFT/LDA calculation would also be adequate.
Dear professor Zacharias, Thank you for your answer. I'm not familiar with DFT fields, so I wonder whether the calculated model can using in other TEM simulation softwares, such as JEMS or crystalmaker ?
With regards.
You can use classic potentials, but for the interactions between graphene sheets you need a Van der Waals like potential. I do not know what exactly you want to do, but maybe you can distinguish in plane (strong) and out of plane (Van der Waals) interactions.
If still interested in similar problems, you may use the classical potential described here https://arxiv.org/pdf/1707.09059.pdf
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Carbon Materials
- Graphite
- Graphene