Phase stability and electronic structure of transition-metal aluminides [electronic resource]
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| Online Access: |
Online Access |
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| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Washington, D.C. : Oak Ridge, Tenn. :
United States. Dept. of Energy ; distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy,
1992.
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| Subjects: |
| Abstract: | 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 Ll₂-DO₂₂ competition in Al₃T 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 Al₁₂W 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 quasicrystal̀s magnetic behavior. |
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| Item Description: | Published through the Information Bridge: DOE Scientific and Technical Information. 12/31/1992. "conf-920762--8" "DE93003584" International conference on the physics of transition metals,Darmstadt (Germany),20-24 Jul 1992. Carlsson, A.E. Forschungszentrum Juelich GmbH (Germany). Inst. fuer Festkoerperforschung. |
| Physical Description: | 7 p. : digital, PDF file. |