High-pressure high-temperature equation of state of graphite from Monte Carlo simulations
| Authors |
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| Publication date |
2011
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| Journal |
Carbon
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| Volume | Issue number |
49 | 2
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| Pages (from-to) |
364-368
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| Organisations |
-
Faculty of Science (FNWI) - Van 't Hoff Institute for Molecular Sciences (HIMS)
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| Abstract |
The thermoelastic behavior of graphite is experimentally accessible in a limited range of pressures and temperatures. Here we perform Monte Carlo simulations based on the accurate long range carbon bond-order potential (LCBOPII) in order to study graphite in a wider range of thermodynamic conditions. We present the volume-pressure equation of state and related thermoelastic properties up to 4000 K and 20 GPa.
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| Document type |
Article
|
| Language |
English
|
| Published at |
https://doi.org/10.1016/j.carbon.2010.09.029
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