Atomistic simulation of the effect of trace elements on grain boundary of aluminum

S. Namilae, C. Shet, N. Chandra, T. G. Nieh

Research output: Contribution to journalConference articlepeer-review

1 Scopus citations


Molecular statics simulations are used in conjunction with the Embedded Atom Method to study the segregation tendency of magnesium and the effect of doping on aluminum symmetric tilt grain boundaries (STGB). It is observed that a state of hydrostatic stress exists predominantly near the grain boundary and influences the segregation energy of magnesium. The origin of hydrostatic stress is explained in terms of local geometrical arrangement of atoms at the grain boundary. The energy of a given grain boundary is found to increase with addition of Mg atoms and the increase depends on the normal distance of the atom from the grain boundary.

Original languageEnglish (US)
Pages (from-to)387-392
Number of pages6
JournalMaterials Science Forum
StatePublished - 2001
Externally publishedYes
EventSuperplasticity in Advanced Materials (ICSAM-2000) - Orlando, FL, United States
Duration: Aug 1 2000Aug 4 2000

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


  • Grain boundary energy
  • Hydrostatic stress
  • Segregation


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