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J. Appl. Phys. 104, 113517 (2008) - [Journal of Applied Physics]
2008-12-09
Predicting Young's modulus of nanowires from first-principles calculations on their surface and bulk materials
Guofeng Wang1 and Xiaodong Li2
1Department of Mechanical Engineering, Indiana University–Purdue University Indianapolis, Indianapolis, Indiana 46202, USA
2Department of Mechanical Engineering, University of South Carolina, Columbia, South Carolina 29208, USAUsing the concept of surface stress, we developed a model that is able to predict Young's modulus of nanowires as a function of nanowire diameters from the calculated properties of their surface and bulk materials. We took both equilibrium strain effect and surface stress effect into consideration to account for the geometric size influence on the elastic properties of nanowires. In this work, we combined first-principles density functional theory calculations of material properties with linear elasticity theory of clamped-end three-point bending. Furthermore, we applied this computational approach to Ag, Au, and ZnO nanowires. For both Ag and Au nanowires, our theoretical predictions agree well with the experimental data in the literature. For ZnO nanowires, our predictions are qualitatively consistent with some of experimental data for ZnO nanostructures. Consequently, we found that surface stress plays a very important role in determining Young's modulus of nanowires. Our finding suggests that the elastic properties of nanowires could be possibly engineered by altering the surface stress of their lateral surfaces. ©2008 American Institute of Physics -
Assessment of Mechanical Properties of Fluoroelastomer and EPDM in a Simulated PEM Fuel Cell Environment by Microindentation Test
Jinzhu Tan, Y.J. Chao, J.W. Van Zee, Xiaodong Li, Xinnan Wang and Min Yang
Received 11 November 2007; accepted 29 May 2008. Available online 17 June 2008.
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