Phase stability and electronic structure of transition-metal aluminides
This paper will describe the interplay between die electronic structure and structural energetics in simple, complex, and quasicrystalline Al-transition metal (T) intermetallics. The first example is the Ll{sub 2}-DO{sub 22} competition in Al{sub 3}T compounds. Ab-initio electronic total-energy calculations reveal surprisingly large structural-energy differences, and show that the phase stability of both stoichiometric and ternary-substituted compounds correlates closely with a quasigap in the electronic density of states (DOS). Secondly, ab-initio calculations for the structural stability of the icosahedrally based Al{sub 12}W structure reveal similar quasigap effects, and provide a simple physical explanation for the stability of the complex aluminide structures. Finally, parametrized tight-binding model calculations for the Al-Mn quasicrystal reveal a large spread in the local Mn DOS behavior, and support a two-site model for the quasicrystal`s magnetic behavior.
- Research Organization:
- Forschungszentrum Juelich GmbH (Germany). Inst. fuer Festkoerperforschung
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-84ER45130
- OSTI ID:
- 10113362
- Report Number(s):
- CONF-920762-8; ON: DE93003584
- Resource Relation:
- Conference: International conference on the physics of transition metals,Darmstadt (Germany),20-24 Jul 1992; Other Information: PBD: [1992]
- Country of Publication:
- United States
- Language:
- English
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