Phase Diagram of Silicon from Atomistic Simulations

M. Kaczmarski, O. N. Bedoya-Martínez, E. R. Hernández
2005 Physical Review Letters  
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, β-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
more » ... le to that of first-principles methods. The resulting phase diagram agrees well with the available experimental data.
doi:10.1103/physrevlett.94.095701 pmid:15783976 fatcat:5u7jtiggzbgotphbnhxsho6wti