title: 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 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.
authors.affiliation: Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus de Bellaterra, 08193 Barcelona, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Kaczmarski
authors.forename: O N
authors.initials: ON
authors.lastname: Bedoya-Martínez
authors.forename: E R
authors.initials: ER
authors.lastname: Hernández