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Full-Text Articles in Mechanical Engineering
Predicting Young’S Modulus Of Nanowires From First-Principles Calculations On Their Surface And Bulk Materials, Guofeng Wang, Xiaodong Li
Predicting Young’S Modulus Of Nanowires From First-Principles Calculations On Their Surface And Bulk Materials, Guofeng Wang, Xiaodong Li
Faculty Publications
Using 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 ZnOnanowires. For both Ag and Aunanowires, our theoretical predictions …
). Size Dependency Of The Elastic Modulus Of Zno Nanowires: Surface Stress Effect, Guofeng Wang, Xiaodong Li
). Size Dependency Of The Elastic Modulus Of Zno Nanowires: Surface Stress Effect, Guofeng Wang, Xiaodong Li
Faculty Publications
Relation between the elastic modulus and the diameter (D) of ZnOnanowires was elucidated using a model with the calculated ZnOsurface stresses as input. We predict for ZnOnanowires due to surface stress effect: (1) when D>20nm, the elastic modulus would be lower than the bulk modulus and decrease with the decreasing diameter, (2) when 20nm>D>2nm, the nanowires with a longer length and a wurtzite crystal structure could be mechanically unstable, and (3) when D<2nm, the elastic modulus would be higher than that of the bulk value and increase with a decrease in nanowire diameter.