Source:http://linkedlifedata.com/resource/pubmed/id/15783976
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
9
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| pubmed:dateCreated |
2005-3-23
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| pubmed:abstractText |
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.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Mar
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| pubmed:issn |
0031-9007
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| pubmed:author | |
| pubmed:issnType |
Print
|
| pubmed:day |
11
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| pubmed:volume |
94
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
095701
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| pubmed:year |
2005
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| pubmed:articleTitle |
Phase diagram of silicon from atomistic simulations.
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| pubmed:affiliation |
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus de Bellaterra, 08193 Barcelona, Spain.
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| pubmed:publicationType |
Journal Article
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