In this thesis, I report on the properties of carbon in the pressure and temperature range of 15 to 2000 GPa and 0 to 20000 K, as obtained from first principles calculations based on Density Functional Theory. We have investigated solid/liquid phase boundaries and analyzed structural and electronic transformations as pressure and temperature are increased. In particular, we have determined diamond and BC8 melting lines and predicted the location of the diamond/BC8/liquid triple point, inferred from the crossing of computed phase boundaries. This new phase diagram of the high pressure phases is used to construct a novel multiphase equation of state for carbon.
|Advisor:||Falcone, Roger, Galli, Giulia|
|School:||University of California, Berkeley|
|School Location:||United States -- California|
|Source:||DAI-B 69/10, Dissertation Abstracts International|
|Subjects:||Condensed matter physics|
|Keywords:||Carbon, Density functional theory, Equation of state, First principles calculation, Melting, Phase diagrams|
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