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http://dspace.mediu.edu.my:8181/xmlui/handle/10261/2964| Title: | Phase diagram of silicon from atomistic simulations |
| Keywords: | Atomistic simulations Phase diagrams of materials |
| Publisher: | American Physical Society |
| Description: | 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 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. The use of computer facilities at $C^4$ (Centre de Computaci\`{o} i Comunicaci\`{o} de Catalunya), CESGA (CEntro de Supercomputaci\'{o}n de GAlicia), ICM (Interdisciplinary Center for Mathematical and Computer Modeling, Warsaw University), and TASK (Academic Computer Center, Gdansk) is gratefully acknowledged. This work has been funded by the Spanish Ministry of Science and Education (MEC) under project BFM2003-03372-C03. Peer reviewed |
| URI: | http://dspace.mediu.edu.my:8181/xmlui/handle/10261/2964 |
| Other Identifiers: | Physical Review Letters Vol. 94, 095701 (2005) http://hdl.handle.net/10261/2964 |
| Appears in Collections: | Digital Csic |
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