Pressure-induced phase transformation of 4H-SiC: An ab initio constant-pressure studyS. Eker1 and M. Durandurdu1, 2
1 Fizik Bölümü, Ahi Evran Üniversitesi - Kırşehir, 40100, Turkey
2 Department of Physics, University of Texas at El Paso - El Paso, TX 79968, USA
received 9 June 2009; accepted in final form 23 July 2009; published August 2009
published online 27 August 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.
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