Molecular dynamics simulation study of pseudoelastic effects in palladium nanowires

Document Type

Conference Proceeding

Publication Date

1-1-2008

Abstract

Using molecular dynamics (MD) simulations we investigate the surface-stress-induced structural transformations and pseudoelastic behavior in palladium 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 2.18 nm 2.18 nm 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., 2.57 nm 2.57 nm) the structural transformation is achieved via a spontaneous lattice reorientation leading to an fcc wire with <110> orientation. In both cases, under tensile loading and unloading Pd nanowires transform reversibly between the corresponding transformed structures and the original <100> structure exhibiting pseudoelastic behaviors characterized by comparable, fully recoverable, strains of up to 50%. Moreover, the temperature-dependence of the two pseudoelastic behaviors enables the shape memory effects in Pd nanowires.

Publication Source (Journal or Book title)

Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008

First Page

789

Last Page

792

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