Dresden 2006 – wissenschaftliches Programm
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MM: Metall- und Materialphysik
MM 10: Intermetallic phases
MM 10.3: Vortrag
Montag, 27. März 2006, 17:00–17:15, IFW D
Electric conductivity of long-range ordered FeAl alloys clarified by ab-initio calculations — •Wilfried Wunderlich1, Raimund Podloucky2, Wolfgang Püschl3, and Wolfgang Pfeiler3 — 1Nagoya Institute of Technology, Japan — 2Institut für Physikalische Chemie, Universität Wien — 3Institut für Materialphysik, Universität Wien
Complicated resistivity behaviour in near-stoichiometric FeAl was interpreted as a transient establishment of local order on the way to a homogeneous equilibrium state of long-range order. In order to get more insight into the resistivity of short-range and long-range ordered states in this material, ab-initio studies were performed by extending previous band structure calculations from the literature. Spin-dependent VASP calculations were done for FeAl model crystals both defect-free and containing vacancies and antisite defects. From the curvature of bands near the Fermi level the effective electron mass was determined. The results are discussed in the framework of the Kubo-Greenwood formalism with reference to the experimental findings.