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- W2085465569 abstract "A tight-binding-type electronic theory is used to calculate the atomic relaxation and force constants between atoms around a vacancy in b.c.c. transition metals (α-Fe, Mo, and W). This calculation takes into account the d-function anisotropy as well as the short-range repulsive energies. The calculated atomic relaxation and force constants are used to obtain the local vibrational spectra around a vacancy. Finally, the so-called stage III temperature (at which single vacancies migrate) is estimated from the local vibrational spectra and compared with recent experimental results (both positron annihilation experiments and investigations using a high-voltage electron microscope). Eine ”︁tight-binding„-Elektronentheorie wird benutzt, um die atomare Relaxation und die Kraftkonstanten zwischen Atomen um eine Vakanz in k.r.z.-Übergangsmetallen (α-Fe, Mo und W) zu berechnen. Diese Rechnung berücksichtigt sowohl die Anisotropie der d-Funktionen als auch die kurzreichweitigen Abstoßungsenergien. Die berechnete atomare Relaxation und die Kraftkonstanten werden benutzt, um die lokalen Schwingungsspektren um eine Leerstelle zu erhalten. Schließlich wird die sogenannte Stufe-III-Temperatur (bei der Einzelvakanzen wandern) aus den lokalen Schwingungsspektren berechnet und mit neueren experimentellen Ergebnissen (sowohl Positronen-Annihilationsexperimenten als auch Untersuchungen mittels Hochspannungselektronenmikroskopie) verglichen." @default.
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- W2085465569 date "1981-05-01" @default.
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- W2085465569 title "Lattice Vibrations Around a Vacancy in B.C.C. Transition Metals" @default.
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- W2085465569 doi "https://doi.org/10.1002/pssb.2221050111" @default.
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