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dc.contributor.authorWu, Y. P.zh_CN
dc.contributor.authorKang, J. Y.zh_CN
dc.contributor.authorLiu, F.zh_CN
dc.contributor.author康俊勇zh_CN
dc.date.accessioned2013-12-12T02:46:40Z
dc.date.available2013-12-12T02:46:40Z
dc.date.issued2008-12zh_CN
dc.identifier.citationJournal of Materials Research, 2008,23(12):3347-3352zh_CN
dc.identifier.issn0884-2914zh_CN
dc.identifier.otherISI:000261432200030zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/69141
dc.descriptionNational Natural Science Funds [60336020, 60776066]; Science and Technology Programs of Xiamen [3502Z20063001]; People's Republic of Chinazh_CN
dc.description.abstractWe predict a possible phase transition of ZnO from wurtzite to zinc blende structure using first-principles molecular-dynamics simulations. By calculating the Gibbs free energies of the two phases as a function of temperature and hydrostatic pressure, we show that their energy difference decreases continuously with increasing temperature and pressure, and the vibrational entropy plays an important role on the location of the phase transition point. At 300 K, the phase transition is expected to occur at a pressure lower than 30 GPa with an activation energy barrier of 0.386 eV/atom. The transition path was also simulated, along which the system goes through a transient face-centered orthorhombic structure to overcome the energy barrier. Our theory results may be valuable for stabilizing the zinc blende ZnO in experiment.zh_CN
dc.language.isoen_USzh_CN
dc.source.urihttp://dx.doi.org/10.1557/JMR.2008.0410zh_CN
dc.subjectVIBRATIONAL ENTROPYzh_CN
dc.subjectRECENT PROGRESSzh_CN
dc.subject1ST-PRINCIPLESzh_CN
dc.subjectTRANSFORMATIONzh_CN
dc.titlePressure induced wurtzite-to-zinc blende phase transition in ZnO at finite temperaturezh_CN
dc.typeArticlezh_CN


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