Orbital-free density functional theory simulations of dislocations in aluminum

Ilgyou Shin, Ashwin Ramasubramaniam, Chen Huang, Linda Hung, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


The core structure of screw and edge dislocations in fcc Al was investigated using orbital-free density functional theory (OF-DFT). Detailed calibrations of kinetic energy density functionals (KEDFs) and local pseudopotentials were performed to reproduce accurately the energies of several phases of bulk Al, as well as the elastic moduli and stacking fault energies of fcc Al. Thereafter, dislocations were modeled with both periodic and non-periodic cells containing a few thousand atoms, and the widths of the dissociated cores were extracted. The results are in good agreement with previous estimates from experiment and theory, further validating OF-DFT with non-local KEDFs as a seamless and accurate tool for simulating large features in main group, nearly-free-electron-like metals at the mesoscale.

Original languageEnglish (US)
Pages (from-to)3195-3213
Number of pages19
JournalPhilosophical Magazine
Issue number34-36
StatePublished - Dec 2009

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics


  • Aluminum
  • Computer simulation
  • Defects in solids
  • Density functional theory
  • Dislocations


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