Orbital-free DFT simulations of elastic response and tensile yielding of ultrathin [111] Al nanowires

Linda Hung, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


Elastic properties and mechanisms for tensile yielding of fcc Al nanowires are explored using orbital-free density functional theory. We quasistatically load ultrathin nanowires that have circular cross sections, diameters 1-8 nm, lengths up to ∼20 nm, and axes along the [111] direction. We find that Youngs modulus is roughly consistent for the nanowires and bulk Al but that the equilibrium interlayer spacing, elastic limit, and yield strength are diameter dependent. Plasticity is nucleated by 3-fold symmetric axial displacements of surface atoms for all nanowires examined. However, the nanowire with 4 nm diameter yields via partial slip before achieving the theoretical strength of bulk Al, while the 1 and 2 nm nanowires yield via amorphous mechanisms, above or near the theoretical strength. These results give new insight into the plastic yielding mechanisms of ultrathin fcc nanowires with edge-free cross sections and [111] orientation.

Original languageEnglish (US)
Pages (from-to)6269-6276
Number of pages8
JournalJournal of Physical Chemistry C
Issue number14
StatePublished - Apr 14 2011

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry


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