Electron localization morphology of the stacking faults in Mg: A first-principles study

W. Y. Wang, S. L. Shang, Y. Wang, K. A. Darling, S. N. Mathaudhu, X. D. Hui, Z. K. Liu

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

Electron localization morphologies of growth, deformation, and extrinsic faults of hcp Mg are calculated, yielding quantitative descriptions of charge transfer between atoms in and out of the stacking faults. We provide a physical interpretation of the relation between stacking fault energy and the difference of charge density and electron localization function between fault and non-fault planes and show that the stacking fault energy ascends in the order of growth, deformation, and extrinsic faults and is proportional to the square of the difference of maximum deformation charge density, the difference of maximum electron localization function, and the number of faulted layers.

Original languageEnglish (US)
Pages (from-to)121-125
Number of pages5
JournalChemical Physics Letters
Volume551
DOIs
StatePublished - Nov 1 2012

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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