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Título: | Phase diagram of silicon from atomistic simulations |
Autor: | Kaczmarski, Marcin CSIC; Bedoya-Martinez, O. Natalia; Hernández, Eduardo R. CSIC ORCID | Palabras clave: | Atomistic simulations Phase diagrams of materials |
Fecha de publicación: | 11-mar-2005 | Editor: | American Physical Society | Citación: | Physical Review Letters Vol. 94, 095701 (2005) | Resumen: | 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 $\mbox{Si}_{34}$ 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. | Descripción: | http://scitation.aip.org/vsearch/servlet/VerityServlet?KEY=PRLTAO&smode=strresults&sort=rel&maxdisp=25&threshold=0&allprl=1&pjournals=PRLTAO&pyears=aps2000s&possible1zone=multi&bool1=and&possible2=Kaczmarski&possible2zone=author&OUTLOG=NO&articlecategory=apsAllarticles&viewabs=PRLTAO&key=DISPLAY&docID=1&page=1&chapter=0 | URI: | http://hdl.handle.net/10261/2964 |
Aparece en las colecciones: | (ICMAB) Artículos |
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Si_phase_resubmit.pdf | 117,98 kB | Adobe PDF | Visualizar/Abrir |
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