Wilson, M;
McMillan, PF;
(2003)
Crystal-liquid phase relations in silicon at negative pressure.
PHYS REV LETT
, 90
(13)
, Article 135703. 10.1103/PhysRevLett.90.135703.
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Abstract
The stable and metastable melting relations for silicon in the diamond and Si-136 clathrate-II structures at positive and negative pressures are calculated by molecular dynamics computer simulation. The simulated liquid and crystalline clathrates undergo cavitation at approximately -3 and -12 GPa. Between these limits a stretched crystal would transform directly to gas in response to a mechanical instability. Most importantly, the clathrate-II crystal becomes thermodynamically stable over the diamond at negative pressure below -1 GPa at the melting point. Si-136 should then crystallize from a slightly stretched liquid, which would have the same volume as a diamond-structure crystal.
| Type: | Article |
|---|---|
| Title: | Crystal-liquid phase relations in silicon at negative pressure |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.90.135703 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.90.135703 |
| Language: | English |
| Additional information: | © 2003 The American Physical Society |
| Keywords: | MOLECULAR-DYNAMICS SIMULATIONS, DENSITY FRAMEWORK FORM, COMPUTER-SIMULATION, BAND-GAP, INTERFACE, STRESS, GROWTH, FILMS, SI, SPECTROSCOPY |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1400717 |
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