Molecular dynamics and density functional studies of a body-centered-tetragonal polymorph of ZnO

J. Wang, A. J. Kulkarni, K. Sarasamak, S. Limpijumnong, F. J. Ke, and M. Zhou
Phys. Rev. B 76, 172103 – Published 13 November 2007

Abstract

We report a previously unknown body-centered-tetragonal structure for ZnO. This structure results from a phase transformation from wurtzite in [0001]-oriented nanorods during uniaxial tensile loading and is the most stable phase for ZnO when stress is above 7GPa. The stress-induced phase transformation has important implications for the electronic, piezoelectric, mechanical, and thermal responses of ZnO. The discovery of this polymorph brings about a more complete understanding of the extent and nature of polymorphism in ZnO. A crystalline structure-load triaxiality map is developed to summarize the relationship between structure and loading.

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  • Received 13 September 2007

DOI:https://doi.org/10.1103/PhysRevB.76.172103

©2007 American Physical Society

Authors & Affiliations

J. Wang1, A. J. Kulkarni2, K. Sarasamak3, S. Limpijumnong3, F. J. Ke1,4, and M. Zhou2,*

  • 1Department of Physics, Beihang University, Beijing 100083, China
  • 2School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0405, USA
  • 3School of Physics, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand and National Synchrotron Research Center, Nakhon Ratchasima 30000, Thailand
  • 4Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080, China

  • *Author to whom correspondence should be addressed; FAX: 404-894-0186; min.zhou@gatech.edu

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Issue

Vol. 76, Iss. 17 — 1 November 2007

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