Phase diagram of silicon from atomistic simulations

Abstract

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 ${Si}_{34}$ 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.

5 pages, 1 figure, accepted in PRL

References in corpus (4)

• A quantum fluid of metallic hydrogen suggested by first-principles calculations
• Metric-tensor flexible-cell algorithm for isothermal-isobaric molecular dynamics simulations
• Electron correlation and the phase diagram of Si
• Diamond and $\beta$-tin structures of Si studied with quantum Monte Carlo calculations

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