Mechanical Engineering Commons^™

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 …