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Stress-Induced Wurtzite to Hexagonal Phase Transformation in Zinc Oxide Nanowires

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Abstract:

The stress-induced wurtzite to hexagonal phase transformation in [0110] oriented zinc oxide nanowires were investigated using a molecular dynamics simulation and reactive force field potentials. The yield strength of the 2.13 × 1.93 nm wurtzite nanowires is 12 GPa at 50 K. The wurtzite to hexagonal phase transformation was successfully observed at stress plateaus (5–5.5 GPa at 50 K) located after the yield point of the wurtzite phase. The wurtzite to hexagonal phase transformation was a result of the propagation of {0111} twinning boundaries. During the phase transformation, the wurtzite and hexagonal phases were clearly separated by the {0111} twinning boundaries. To analyze the difference between ceramic and metallic systems, all the calculation data of wurtzite to hexagonal transformation were compared with stress-induced phase transformation in metallic nanowires such as CuZr and NiAl. As the result of the [0110] tensile loading of the ZnO nanowires, the hexagonal phase was obtained.

Keywords: MOLECULAR DYNAMICS; NANOWIRES; STRESS-INDUCE PHASE TRANSFORMATION; ZINC OXIDE

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2011.4063

Publication date: December 1, 2011

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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