Orthorhombic intermediate phases for the wurtzite-to-rocksalt phase transformation of CdSe: An ab initio constant pressure study

WOS: 000276819900001Pressure-induced phase transition of CdSe is studied using constant pressure ab initio molecular dynamic simulations. A phase transition from the wurtzite structure to a rocksalt structure is successfully observed through the simulations. Based on the constant pressure simulation's results, we propose a transformation mechanism having two orthorhombic intermediate phases within Cmc2(1) and Cmcm symmetries. (c) 2010 Elsevier B.V. All rights reserved.Scientific and Technical Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [BIDEB-2221]All calculations were performed during the author's visit to Ahi Evran Universitesi supported by the Scientific and Technical Research Council of Turkey (TUBITAK) BIDEB-2221. The calculations were run on Sacagawea, 128 processor Beowulf cluster, at the University of Texas at El Paso