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Zoekopdracht: journal id: "physicalxreviewxb"

AuteursF. Colonna, J.H. Los, A. Fasolino, E.J. Meijer
TitelProperties of graphite at melting from multilayer thermodynamic integration
TijdschriftPhysical Review B
FaculteitFaculteit der Natuurwetenschappen, Wiskunde en Informatica
Instituut/afd.FNWI: Van 't Hoff Institute for Molecular Sciences (HIMS)
SamenvattingAlthough 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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