Local structural transformations in the fcc lattice in various contact interaction. Molecular dynamics study

S. G. Psakhie, K. P. Zolnikov, A. I. Dmitriev, D. S. Kryzhevich, A. Yu. Nikonov

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)


The work is a molecular dynamics study of the peculiarities of local structural transformations in a copper crystallite at the atomic level in contact interaction of various types: shear loading of perfectly conjugate surfaces, local shear loading and nanoindentation. Interatomic interaction is described in the framework of the embedded atom method. It is shown that initial accommodation of the loaded crystallite proceeds through local structural transformations giving rise to higher-rank defects such as dislocations, stacking faults, interfaces, etc. In further plastic deformation, the structural defects propagate from the contact zone to the crystallite bulk. The egress of structural defects to a free surface causes deformation of the model crystallite. The deformation pattern can evolve, depending on the loading conditions, with a change in crystallographic orientation of the crystallite near the contact zone, generation of misoriented nano-sized regions, and eventually formation of a stable nanostructural state. The obtained results allow conceptually new understanding of the nature of defect generation in a crystalline structure during the nucleation and development of plastic deformation in loaded materials.

Original languageEnglish
Pages (from-to)147-154
Number of pages8
JournalPhysical Mesomechanics
Issue number3-4
Publication statusPublished - 2012


  • contact interaction
  • local structural transformations
  • molecular dynamics
  • nanoindentation
  • plastic deformation

ASJC Scopus subject areas

  • Mechanics of Materials
  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces

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