أعرض تسجيلة المادة بشكل مبسط
| dc.creator |
Kaczmarski, Marcin |
|
| dc.creator |
Bedoya-Martinez, O. Natalia |
|
| dc.creator |
Hernández, Eduardo R. |
|
| dc.date |
2008-02-18T14:12:04Z |
|
| dc.date |
2008-02-18T14:12:04Z |
|
| dc.date |
2005-03-11 |
|
| dc.date.accessioned |
2017-01-31T01:00:10Z |
|
| dc.date.available |
2017-01-31T01:00:10Z |
|
| dc.identifier |
Physical Review Letters Vol. 94, 095701 (2005) |
|
| dc.identifier |
http://hdl.handle.net/10261/2964 |
|
| dc.identifier.uri |
http://dspace.mediu.edu.my:8181/xmlui/handle/10261/2964 |
|
| dc.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 |
|
| dc.description |
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. |
|
| dc.description |
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. |
|
| dc.description |
Peer reviewed |
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| dc.format |
120810 bytes |
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| dc.format |
application/pdf |
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| dc.language |
eng |
|
| dc.publisher |
American Physical Society |
|
| dc.rights |
openAccess |
|
| dc.subject |
Atomistic simulations |
|
| dc.subject |
Phase diagrams of materials |
|
| dc.title |
Phase diagram of silicon from atomistic simulations |
|
| dc.type |
Artículo |
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