Phase diagram of silicon from atomistic simulations.
In this Letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond, liquid, beta-Sn, and Si34 clathrate phases are reported. We have employed efficient simulation techniques to calculate free energies and to numerically integrate the Clausius-Clapeyron equation, combined with a tight-binding model capable of an accuracy comparable to that of first-principles methods. The resulting phase diagram agrees well with the available experimental data.
Kaczmarski
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Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus de Bellaterra, 08193 Barcelona, Spain.
Bedoya-Martínez
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Hernández
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ER