Interplay between electronic structure and medium-range atomic order in hexagonal βAl9Mn3Si and φAl10Mn3 crystals

Guy Trambly de Laissardière
Phys. Rev. B 68, 045117 – Published 30 July 2003
PDFExport Citation

Abstract

The electronic structures of the hexagonal βAl9Mn3Si and φAl10Mn3 phases are calculated from first-principles using the TB-LMTO method. These ab initio results are analyzed with a simplified model for Al-based alloys containing transition metal atoms. The results show a strong effect on the atomic structure stabilization by an effective Mn-Mn interaction mediated by conduction electrons over medium-range distances (5 Å and more). The origin of large vacancies which characterize such atomic structures is explained. The position and the effect of Si atoms in stabilizing are also discussed. The atomic structures of βAl9Mn3Si and φAl10Mn3 bear resemblance with the atomic medium-range structures of approximants of quasicrystals. Consequently, the present work gives arguments on the interplay between the medium-range atomic order and an minimization of the band energy in quasicrystals and related phases.

  • Received 24 December 2002

DOI:https://doi.org/10.1103/PhysRevB.68.045117

©2003 American Physical Society

Authors & Affiliations

Guy Trambly de Laissardière*

  • Laboratoire de Physique Théorique et Modélisation, CNRS / UMR 8089 – Université de Cergy-Pontoise, 95031 Cergy-Pontoise, France

  • *Electronic address: guy.trambly@ptm.u-cergy.fr

References (Subscription Required)

Click to Expand
Issue

Vol. 68, Iss. 4 — 15 July 2003

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×