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Title: The effect of morphology and confinement on the high-pressure phase transition in ZnO nanostructure

The transition pressure (P{sub t}) of the B4-to-B1 phase transformation of zinc oxide nanoparticle (n-ZnO) structures was investigated in terms of their size and morphology. Nanorods, nanopencils, nanopyramids, nanowires, and nanotubes of the B4 phase in various sizes were directly built up by accounting for the atomic basis of the core and surface regions. The previously proposed transformation path was performed for constructing shapes and sizes compatible with B1 phases. Using systematic density functional theory, the surfaces were cleaved from the optimized crystal structures at different pressures in both the B4 and B1 phases. A method for calculating the surface energy at different pressures is proposed using an asymmetric slab model. Using the proposed model, the transition pressure of n-ZnO structures was found to significantly depend on their morphology and size, which is in good agreement with the available experimental reports.
Authors:
;  [1] ;  [2] ;  [2] ;  [3]
  1. Center of Excellence in Forum for Theoretical Science, Department of Physics, Faculty of Science, Chulalongkorn University, Bangkok 10330 (Thailand)
  2. Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530, SE 75121 Uppsala (Sweden)
  3. (KTH), S-100 44 Stockholm (Sweden)
Publication Date:
OSTI Identifier:
22399313
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ASYMMETRY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; MORPHOLOGY; NANOTUBES; NANOWIRES; PHASE TRANSFORMATIONS; PRESSURE DEPENDENCE; SURFACE ENERGY; SURFACES; ZINC OXIDES