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- W2056360017 abstract "The systematic procedure developed by Brosens et al. to derive the interatomic pair potential from the experimental phonon spectra is modified and generalized to cover a variety of metals. A set of metals (Na, K, Al, Cu, Fe) is investigated as prototypes for the general class of simple, noble, and transition metals. Comparisons are made between this potential and other potentials including those obtained from liquid metal structure factor data and pseudopotential theory. Reliability of the potentials is argued on the basis of comparison with experimental data, reliable theoretical potentials (where available), and internal consistency. The potentials are not recommended in modeling defects (vacancies, cracks) which introduce large inhomogeneities in the electron density. Das von Brosens et al. entwickelte Verfahren zur Bestimmung des interatomaren Paarpotentials aus den experimentellen Phononenspektren wird modifiziert und für eine Reihe von Metallen verallgemeinert. Ein Satz von Metallen (Na, K, Al, Cu, Fe) als Prototypen für die allgemeine Klasse von simplen, Edel- und Übergangsmetallen wird untersucht. Es wird ein Vergliech dieses Potentials mit anderen Potentialen einschließlich denen, die aus Strukturfaktorwerten flüssiger Metalle und Pseudopotentialtheorie gewonnen werden, durchgeführt. Die Zuverlässigkeit der Potentiale wird auf der Grundlage eines Vergleiches mit experimentellen Werten, zuverlässigen theoretischen Potentialen (wo erhältlich) und innerer Konsistenz überprüft. Die Potentiale können nicht für die Modellierung von Defekten (Leerstellen, Cracks) empfohlen werden, die große Inhomogenitäten der Elektronendichte einführen." @default.
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- W2056360017 date "1979-11-01" @default.
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- W2056360017 title "Interatomic potentials from experimental phonon spectra I. Prototypes" @default.
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