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Diffusion in Metals and Intermetallic Compounds: The Impact of AB-INITIO Calculations

Published online by Cambridge University Press:  10 February 2011

M. Fähnle ,
B. Meyer ,
J. Mayer ,
J.S. Oehrens  and
G. Bester
M. Fähnle
Affiliation:
Max-Planck-Institut für Metallforschung, Heisenbergstr. 1, D 70569 Stuttgart, Germany, [email protected]
B. Meyer
Affiliation:
Max-Planck-Institut für Metallforschung, Heisenbergstr. 1, D 70569 Stuttgart, Germany
J. Mayer
Affiliation:
Max-Planck-Institut für Metallforschung, Heisenbergstr. 1, D 70569 Stuttgart, Germany
J.S. Oehrens
Affiliation:
Max-Planck-Institut für Metallforschung, Heisenbergstr. 1, D 70569 Stuttgart, Germany
G. Bester
Affiliation:
Max-Planck-Institut für Metallforschung, Heisenbergstr. 1, D 70569 Stuttgart, Germany
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Abstract

By means of statistical mechanics the relations between the effective formation energies, entropies and volumes of atomic defects in ordered compounds which may be obtained experimentally and the parameters characterizing the microscopic properties of the single defects are derived, and the microscopic parameters are determined by the ab-initio electron theory. In a second step, the migration energies for possible self-diffusion paths are calculated by the transition-state theory in combination with the ab-initio electron theory. Results are reported for B2-FeAl and for Fe3Al, Ni3Sb and Fe3Si with D03 structure, and the impact of the calculations on the interpretation of experimental data is discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 527: Symposium Z – Diffusion Mechanisms in Crystalline Materials , 1998 , 23
Copyright
Copyright © Materials Research Society 1998

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