Effect of excess electrons on hexagonal close-packed Mg and the model clusters for bulk metallic glasses

Masae Takahashi, Mikio Fukuhara, Akihisa Inoue, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We report the effect of excess electrons on hexagonal close-packed Mg and the model clusters explained by an inflation process using density functional theory-based calculations, in order to understand the role of conduction electron concentration in Mg-based bulk metallic glasses. We find the volume expansion and distortion to a higher c/a ratio in the negative charge state. The increase in the values corresponding to the c/a ratio is also observed in the model clusters. In the density of states at the equilibrium cell parameters expanded by charging, the pseudogap near the Fermi level by s-p mixing becomes small and a spiky structure appears.

Original languageEnglish
Article number155424
JournalJournal of Physics D: Applied Physics
Volume41
Issue number15
DOIs
Publication statusPublished - 2008 Aug 7

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Acoustics and Ultrasonics
  • Surfaces, Coatings and Films

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