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Molecular Simulation Study of Piezoelectric Potential Distribution in a ZnO Nanowire under Mechanical Bending

Published online by Cambridge University Press:  02 May 2017

Dan Tan ,
Yuan Xiang  and
Yongsheng Leng
Dan Tan
Affiliation:
Department of Mechanical & Aerospace Engineering, The George Washington University, Washington, DC 20052, USA School of Mechanical Engineering, Tianjin University, Tianjin 300072, China
Yuan Xiang
Affiliation:
Department of Mechanical & Aerospace Engineering, The George Washington University, Washington, DC 20052, USA
Yongsheng Leng*
Affiliation:
Department of Mechanical & Aerospace Engineering, The George Washington University, Washington, DC 20052, USA
*
*(Email: [email protected])
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Abstract

Molecular dynamics (MD) simulations are carried out to investigate the interfacial sliding dynamics of a ZnO piezoelectric nanogenerator in an atomic force microscope (AFM) setting. The molecular system includes a vertically aligned ZnO nanowire along the [0001] direction and a Pt (111) metal tip sliding over it. We calculate the piezoelectric potential distributions based on the equilibrium molecular configurations using classical ionic charges. Simulation results reveal the very detailed evolution changes of the piezopotential within the nanowire, which are largely contributed from the different internal tensile or compressive strains induced by mechanical bending of the ZnO nanowire. Variations of the normal contact and lateral frictional forces versus the sliding distance of the Pt metal tip are also presented.

Keywords

piezoelectricsimulationstructural
Type
Articles
Information
MRS Advances , Volume 2 , Issue 56: Energy Storage and Conversion , 2017 , pp. 3433 - 3439
Copyright
Copyright © Materials Research Society 2017 

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