The structure of the ∑ = 7 symmetrical tilt boundary in titanium is simulated by molecular dynamics using the Lennard-Jones (12-6) potential. The boundary is characterized by trigonal prisms capped with two half-octahedra and tetrahedra. The local vibrational density of states (LDS) of each atom around the boundary is calculated by the recursion method. Some of the LDS's have resonant modes at the low-frequency side. The calculated results are compared with those of the bubble and colloid models.

Abstract

Die Struktur der symmetrischen ∑ = 7 Neigungskorngrenze im Titan wird molekular-dynamisch unter Verwendung des Lennard-Jones (12-6)-Potentials simuliert. Die Korngrenze wird durch trigonale Prismen charakterisiert, auf die zwei Halboktaeder und Tetraeder aufgesetzt sind. Die lokale Schwingungszustandsdichte (LDS) wird für jedes Atom an der Grenzfläche mit Hilfe der Rekursionsmethode berechnet. Einige der LDS haben Resonanzmoden auf der niederfrequenten Seite. Die berechneten Ergebnisse werden mit denen des Blasen- und Kolloid-Modells verglichen.

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Volume68, Issue1

16 November 1981

Pages 109-116

Structure and atomic vibration of the ∑ = 7 tilt boundary in α-titanium

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Structure and atomic vibration of the ∑ = 7 tilt boundary in α-titanium

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