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- W2038699639 abstract "By means of a generalized grandcanonical approach the relations between the effective formation energies, entropies and volumes of atomic defects in ordered compounds and the parameters characterizing the microscopic properties of the single defects are derived, whereby the microscopic parameters are calculated by the ab initio electron theory. The migration energies for several possible self-diffusion paths are determined by the transition-state theory in combination with the ab initio electron theory. Results are obtained for B2-FexAl1−x at or close to stoichiometry, and they are compared with experimental data." @default.
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- W2038699639 date "1999-03-01" @default.
- W2038699639 modified "2023-10-18" @default.
- W2038699639 title "Theory of atomic defects and diffusion in ordered compounds, and application to B2-FeAl" @default.
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- W2038699639 doi "https://doi.org/10.1016/s0966-9795(98)00116-2" @default.
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