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Phase diagram of silicon from atomistic simulations

AutorKaczmarski, Marcin ; Bedoya-Martinez, O. Natalia; Hernández, Eduardo R.
Palabras claveAtomistic simulations
Phase diagrams of materials
Fecha de publicación11-mar-2005
EditorAmerican Physical Society
CitaciónPhysical Review Letters Vol. 94, 095701 (2005)
ResumenIn 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 $\mbox{Si}_{34}$ 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.
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