Modeling high-pressure and high-temperature phase changes in bulk carbon

Ree, Francis H.; Glosli, James N.
April 2000
AIP Conference Proceedings;2000, Vol. 505 Issue 1, p61
Academic Journal
The phase diagram of carbon is not experimentally well known at high pressure and/or high temperature. We have determined the phase diagram of carbon by means of Monte Carlo and molecular dynamics simulation methods using the Brenner bond order potential. The melting line of diamond was found to have a positive slope (pressure vs. temperature) with the graphite-diamond-liquid triple point in agreement with an estimated value based on experiment. The present calculation predicts a first-order phase transition in liquid carbon terminated by a critical point and by a triple point on the graphite melting line. The low-density liquid is predominantly sp bonded with little sp[SUP3] character. The high-density liquid is mostly sp[SUP3] bonded with little sp character.


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