The melting line of diamond determined via atomistic computer simulations

Journal Article · Fri Jan 01 00:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478103· OSTI ID:289238

Glosli, J N; Ree, F H ^[1]

---

1. Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)

The diamond melting line was determined for a model system based on Brenner{close_quote}s bond order potential for hydrocarbon systems. The location of this first-order phase boundary was found by a free energy calculation of the diamond and liquid phases, using atomistic simulation methods. The melting line was found to have a positive slope consistent with the present understanding. The location at lower pressure was also consistent with experiment and a number of other theoretical approaches. The slope is found to increase with pressure. The structure of the liquid is examined as a function of density and is suggestive of a liquid{endash}liquid phase boundary. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 289238
• Journal Information: Journal of Chemical Physics, Vol. 110, Issue 1; Other Information: PBD: Jan 1999
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
DIAMONDS
MELTING
COMPUTERIZED SIMULATION
LIQUIDS
STRUCTURE FACTORS
PHASE DIAGRAMS
FREE ENERGY