Molecular dynamics simulation of stress induced grain boundary migration during nanoindentation experiments

Jang Hyuk Yoon, Seong Jin Kim, Ho Jang

Research output: Contribution to journalConference articlepeer-review

6 Citations (Scopus)


Molecular dynamics (MD) simulation was performed to study the stress induced grain boundary migration caused by the interaction of dislocations with a grain boundary, The simulation was carried out in a Ni block (295020 atoms) with a Σ = 5 (210) grain boundary and an embedded atom potential for Ni was used for the MD calculation. Stress was provided by indenting a diamond indenter and the interaction between Ni surface and diamond indenter was assumed to have a fully repulsive force to emulate a traction free surface. Results showed that the indentation nucleated perfect dislocations and the dislocations produced stacking faults in the form of a parallelepiped tube. The parallelepiped tube was comprised of four {111} slip planes and it contained two pairs of parallel dislocations with Shockley partials. The dislocations propagated along the parallelepiped slip planes and fully merged onto the Σ = 5 (210) grain boundary without emitting a dislocation on the other grain. The interaction of the dislocations with the grain boundary induced the migration of the grain boundary plane in the direction normal to the boundary plane and the migration continued as long as the successive dislocations merged onto the grain boundary plane. The detailed mechanism of the conservative motion of atoms at the grain boundary was associated with the geometric feature of the Σ = 5 (210) grain boundary.

Original languageEnglish
Pages (from-to)89-92
Number of pages4
JournalMaterials Science Forum
Issue numberI
Publication statusPublished - 2004
EventDesigning, Processing and Properties of Advanced Engineering Materials: Proceedings on the 3rd International Symposium on Designing, Processing and Properties of Advanced Engineering Materials - Jeju Island, Korea, Republic of
Duration: 2003 Nov 52003 Nov 8


  • EAM potential
  • Grain boundary migration
  • Molecular dynamics simulation

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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