The melting line of diamond determined via atomistic computer simulations

The diamond melting line was determined for a model system based on Brenner’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 wa...

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Bibliographic Details
Published in:The Journal of chemical physics 1999-01, Vol.110 (1), p.441-446
Main Authors: Glosli, James N., Ree, Francis H.
Format: Article
Language:English
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Summary:The diamond melting line was determined for a model system based on Brenner’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–liquid phase boundary.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.478103