- Properties of graphite at melting from multilayer thermodynamic integration
- Physical Review B
- Volume | Issue number
- 80 | 13
- Number of pages
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
Although the melting of graphite has been experimentally investigated for a long time, there is still much debate on the graphite melting properties, as studies show significant discrepancies. We calculate the melting line by means of LCBOPII, a state-of-the-art interaction potential for carbon. To this purpose, we developed a generalized thermodynamic integration scheme, suitable for layered crystals. We also investigate the structure of liquid carbon around the coexistence line, including the undercooled region, as well as its dynamic properties in a wide range of temperatures.
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