Orbital-free density functional theory calculations of the properties of Al, Mg and Al-Mg crystalline phases

Karin M. Carling, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

44 Scopus citations

Abstract

We have used density functional theory in an orbital-free, implementation to calculate the properties of pure fcc Al, hcp and bcc Mg, and the metastable alloy phase β″ (Al3Mg). Five linear-response-based kinetic energy density functionals have been used, one of which has a density-dependent (DD) response kernel. We demonstrate that orbital-free density functional theory (OF-DFT) can produce physically accurate properties for Al-Mg alloys, if the kinetic energy density functional employed has a DD-kernel.

Original languageEnglish (US)
Pages (from-to)339-348
Number of pages10
JournalModelling and Simulation in Materials Science and Engineering
Volume11
Issue number3
DOIs
StatePublished - May 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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