Volume 87, Number 3, August 2009
|Number of page(s)||5|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||27 August 2009|
Pressure-induced phase transformation of 4H-SiC: 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: 23 July 2009
The stability of 4H-SiC at high pressure is studied using a constant-pressure ab initio technique. For the first time, a first-order phase transformation into a rocksalt structure is observed in this material. The 4H-to-RS phase transformation is associated with the shear deformation and its transformation mechanism is different from that of the 2H-to-rocksalt and 6H-to-rocksalt phase transformations. The 4H-to-rocksalt phase change is also studied by total-energy calculations.
PACS: 64.70.kg – Semiconductors / 61.50.Ks – Crystallographic aspects of phase transformations; pressure effects / 62.50.-p – High-pressure effects in solids and liquids
© EPLA, 2009
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