Volume 84, Number 2, October 2008
|Number of page(s)||5|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||25 September 2008|
Phase transformation of 6H-SiC at high pressure: An ab initio constant-pressure study
Fizik Bölümü, Ahi Evran Üniversitesi - Kırşehir, 40100, Turkey
2 Department of Physics, University of Texas at El Paso - El Paso, TX 79968, USA
Corresponding author: firstname.lastname@example.org
Accepted: 15 September 2008
We apply a constant-pressure ab initio technique to investigate the high-pressure phase transformation of 6H-SiC and show that it transforms into a rocksalt structure. This phase change proceeds in two stages: 6H-SiC is first compressed along the c-direction and then it undergoes a shear deformation on the a-b planes. This transformation mechanism is quite similar to that of the wurtzite-to-rocksalt observed in 2H-SiC but there is no metastable phase identified along this path. The 6H-to-RS phase transition is also analyzed from the energy volume calculations. The computed transition parameters agree well with the experimental data.
PACS: 64.70.K- – Solid–solid transitions / 64.70.kg – Semiconductors / 62.50.-p – High-pressure effects in solids and liquids
© EPLA, 2008
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