Stability and structural transition of gold nanowires under their own surface stresses

Published

Conference Paper

First-principle, tight binding, and semi-empirical embedded atom calculations are used to investigate a tetragonal phase transformation in gold nanowires. As wire diameter is decreased, tight binding and modified embedded atom simulations predict a surface-stress-induced phase transformation from a face-centered-cubic (fee) 〈1007〉 nanowire into a body-centered- tetragonal (bet) nanowire. In bulk gold, all theoretical approaches predict a local energy minimum at the bet phase, but tight binding and first principle calculations predict elastic instability of the bulk bet phase. The predicted existence of the stable bet phase in the nanowires is thus attributed to constraint from surface stresses. The results demonstrate that surface stresses are theoretically capable of inducing phase transformation and subsequent phase stability in nanometer scale metallic wires under appropriate conditions. © 2005 Materials Research Society.

Duke Authors

Cited Authors

  • Gall, K; Haftel, M; Diao, J; Dunn', ML; Bernstein, N; Mehl, MJ

Published Date

  • December 1, 2004

Published In

Volume / Issue

  • 854 /

Start / End Page

  • 82 - 88

International Standard Serial Number (ISSN)

  • 0272-9172

International Standard Book Number 10 (ISBN-10)

  • 1558998063

International Standard Book Number 13 (ISBN-13)

  • 9781558998063

Citation Source

  • Scopus