Effects of geometric structure, orientation and size on structural stability and thermal behavior of zinc oxide nanowires
- Department of Mechanical Engineering, WuFeng University, Minsyong, Chiayi 62153, Taiwan (China)
Highlights: {yields} The structural stability, orientation effect and melting characteristic of zinc oxide (ZnO) nanowires are simulated by using the molecular dynamics with many-body tightbinding potential. {yields} The nanowire with a hexagonal cross section is more stable than that with other cross section type, namely, a rectangular, triangular, rhombohedral, octagonal, and circular cross section. {yields} The structural stability and melting temperature of a nanowire is sensitive to its diameter because of the surface energy and unfavorable coordination. -- Abstract: The structural stability, orientation effect and melting characteristic of zinc oxide (ZnO) nanowires are simulated by using the molecular dynamics with many-body tightbinding potential. The structural stability is affected by the geometric shape of the cross section of a nanowire. The nanowire with a hexagonal cross section is more stable than that with another cross section type, namely, a rectangular, triangular, rhombohedral, octagonal, and circular cross section. The structural stability and melting temperature of a nanowire is sensitive to its diameter because of the surface energy and unfavorable coordination. Remarkably, it is observed that hexagonal ZnO nanowires transform to metastable circular-type structures at temperatures lower than the melting point.
- OSTI ID:
- 22210072
- Journal Information:
- Materials Research Bulletin, Vol. 46, Issue 10; Other Information: Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0025-5408
- Country of Publication:
- United States
- Language:
- English
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