Mechanical Engineering Commons^™

Molecular Dynamics Simulation Studies Of Surface-Stress Effects In Metallic Nanostructures, Jijun Lao

LSU Doctoral Dissertations

Using molecular dynamics (MD) simulations we investigate the surface-stress-induced structural transformations and pseudoelastic behavior in palladium (Pd) crystalline nanowires. For a <100> initial crystal orientation our studies indicate that the surface stress can cause Pd nanowires to spontaneously undergo structural changes with characteristics that are determined by the wire cross-sectional area. Specifically, when the cross-sectional area is below 2.18nm x 2.18nm the wire changes spontaneously its crystal structure from the initial fcc structure to a body-centered-tetragonal (bct) structure. In wires of larger cross-sectional area (i.e., 2.57nm x 2.57nm) the structural transformation is achieved via a spontaneous lattice reorientation leading to an …