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The effect of morphology and confinement on the high-pressure phase transition in ZnO nanostructure
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530, Uppsala, SE, Sweden .
2015 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 117, no 11, 114309Article in journal (Refereed) Published
Abstract [en]

The transition pressure (Pt) 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.

Place, publisher, year, edition, pages
2015. Vol. 117, no 11, 114309
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-164439DOI: 10.1063/1.4915113ISI: 000351604900043ScopusID: 2-s2.0-84925637930OAI: diva2:807645
Swedish Research CouncilSwedish Energy Agency

QC 20150424

Available from: 2015-04-24 Created: 2015-04-17 Last updated: 2015-04-24Bibliographically approved

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Ahuja, Rajeev
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