Molecular dynamics simulation of dislocation behavior during nanoindentation on a bicrystal with a Σ = 5 (210) grain boundary

Ki Jung Kim, Jang Hyuk Yoon, Min Hyung Cho, Ho Jang

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

Molecular dynamics simulation of nanoindentation was performed to investigate dislocation interaction with a grain boundary. A nickel single crystal and a nickel bicrystal with a vertical Σ = 5 (210) grain boundary were constructed for indentation simulation using a diamond indenter. An embedded atom potential for Ni was used for simulation and the interaction between nickel substrate and diamond indenter was set to have a fully repulsive force to emulate a traction free surface. Results showed that the indentation nucleated dislocations in the shape of prismatic loops and they propagated along the slip system of FCC crystals. The dislocation loops were composed of two sets of parallel stacking faults bound by two Shockley partial dislocations. In the case of indentation on the bicrystal, propagating dislocation loops merged into the grain boundary and induced the lateral grain boundary migration. Analysis of atom movement during the indentation suggested that the grain boundary migration was caused by the interactions of the lattice dislocations with grain boundary dislocations, resulting in cooperative atom motions near the grain boundary.

Original languageEnglish
Pages (from-to)3367-3372
Number of pages6
JournalMaterials Letters
Volume60
Issue number28
DOIs
Publication statusPublished - 2006 Dec 1

Fingerprint

Bicrystals
bicrystals
Nanoindentation
nanoindentation
Dislocations (crystals)
Molecular dynamics
Grain boundaries
grain boundaries
molecular dynamics
indentation
Indentation
Computer simulation
Nickel
simulation
Diamond
nickel
Atoms
Diamonds
diamonds
atoms

Keywords

  • Dislocation
  • Grain boundary migration
  • Molecular dynamics simulation

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Molecular dynamics simulation of dislocation behavior during nanoindentation on a bicrystal with a Σ = 5 (210) grain boundary. / Kim, Ki Jung; Yoon, Jang Hyuk; Cho, Min Hyung; Jang, Ho.

In: Materials Letters, Vol. 60, No. 28, 01.12.2006, p. 3367-3372.

Research output: Contribution to journalArticle

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AU - Jang, Ho

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N2 - Molecular dynamics simulation of nanoindentation was performed to investigate dislocation interaction with a grain boundary. A nickel single crystal and a nickel bicrystal with a vertical Σ = 5 (210) grain boundary were constructed for indentation simulation using a diamond indenter. An embedded atom potential for Ni was used for simulation and the interaction between nickel substrate and diamond indenter was set to have a fully repulsive force to emulate a traction free surface. Results showed that the indentation nucleated dislocations in the shape of prismatic loops and they propagated along the slip system of FCC crystals. The dislocation loops were composed of two sets of parallel stacking faults bound by two Shockley partial dislocations. In the case of indentation on the bicrystal, propagating dislocation loops merged into the grain boundary and induced the lateral grain boundary migration. Analysis of atom movement during the indentation suggested that the grain boundary migration was caused by the interactions of the lattice dislocations with grain boundary dislocations, resulting in cooperative atom motions near the grain boundary.

AB - Molecular dynamics simulation of nanoindentation was performed to investigate dislocation interaction with a grain boundary. A nickel single crystal and a nickel bicrystal with a vertical Σ = 5 (210) grain boundary were constructed for indentation simulation using a diamond indenter. An embedded atom potential for Ni was used for simulation and the interaction between nickel substrate and diamond indenter was set to have a fully repulsive force to emulate a traction free surface. Results showed that the indentation nucleated dislocations in the shape of prismatic loops and they propagated along the slip system of FCC crystals. The dislocation loops were composed of two sets of parallel stacking faults bound by two Shockley partial dislocations. In the case of indentation on the bicrystal, propagating dislocation loops merged into the grain boundary and induced the lateral grain boundary migration. Analysis of atom movement during the indentation suggested that the grain boundary migration was caused by the interactions of the lattice dislocations with grain boundary dislocations, resulting in cooperative atom motions near the grain boundary.

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