Mechanical deformation of atomic-scale metallic contacts: Structure and mechanisms

Mads Reinholdt Sørensen, Mads Brandbyge, Karsten Wedel Jacobsen

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Abstract

We have simulated the mechanical deformation of atomic-scale metallic contacts under tensile strain using molecular dynamics and effective medium theory potentials. The evolution of the structure of the contacts and the underlying deformation mechanisms are described along with the calculated electronic conductance. Various defects such as intersecting stacking faults, local disorder, and vacancies are created during the deformation. Disordered regions act as weak spots that reduce the strength of the contacts. The disorder tends to anneal out again during the subsequent atomic rearrangements, but vacancies can be permanently present. The transition states and energies for slip mechanisms have been determined using the nudged elastic band method, and we find a size-dependent crossover from a dislocation-mediated slip to a homogeneous slip when the contact diameter becomes less than a few nm. We show that the results measured in a nanocontact experiment depend significantly on the elastic stiffness of the experimental apparatus. For a soft setup, some of the atomic rearrangements might not be detected, whereas others are amplified.
Original languageEnglish
JournalPhysical Review B
Volume57
Issue number6
Pages (from-to)3283-3294
ISSN2469-9950
DOIs
Publication statusPublished - 1998

Bibliographical note

Copyright (1998) by the American Physical Society.

Keywords

  • TRANSPORT
  • SURFACE
  • ROOM-TEMPERATURE
  • POINT CONTACTS
  • SCANNING-TUNNELING-MICROSCOPY
  • CONDUCTANCE QUANTIZATION

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