Ab initio study of structural transition and pseudoelasticity in Cu nanowires

Nguyen Tuan Hung, Do Van Truong

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


In this study, ab initio density functional theory calculations are used to investigate the intrinsic mechanical responses of copper nanowires with an initial (100) axis and {110} side surfaces ((100)/{110} Cu NWs) under a large tensile strain. For the small cross sectional diameters below 1.38 nm, surface stresses alone may cause to transform from an initial face-centred-cubic (FCC) to a body-centred-tetragonal (BCT) structures. Under loading and unloading conditions, the structural transition from a BCT to a face-centred-tetragonal (FCT) structures reversibly occurs and is a key to explain the pseudoelastic behaviour of the (100)/{110} Cu NWs. The mechanical properties of the Cu NWs investigated depend not only on diameter size but also side surface.

Original languageEnglish
Pages (from-to)1-5
Number of pages5
JournalSurface Science
Publication statusPublished - 2015 May 19


  • Density function calculations
  • Metal nanowire
  • Pseudoelasticity
  • Size-dependent


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