Computer simulation of the structure and atomic vibration of the Σ=5 tilt boundary in aluminium
- 1 June 1980
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 10 (6) , 1109-1116
- https://doi.org/10.1088/0305-4608/10/6/011
Abstract
The structure of the Sigma =5 tilt grain boundary in aluminium was simulated by molecular dynamics using the Morse potential. Two types of structure were obtained. The local density of states (LDS) of phonons was calculated by the recursion method developed by Haydock and colleagues. The Debye parameters ( theta D(n)) were found to be very small near the boundary plane and there were large mean atomic displacements in the direction perpendicular to the boundary plane.Keywords
This publication has 11 references indexed in Scilit:
- Vibrational properties of a bicrystal interface: Different-interface phonons and the low-temperature specific heatPhysical Review B, 1977
- Computer simulation of symmetrical high angle boundaries in aluminiumActa Metallurgica, 1977
- Elastic grain-boundary responses in copper and aluminiumActa Metallurgica, 1977
- A molecular dynamics approach to grain boundary structure and migrationPhilosophical Magazine, 1974
- Electronic structure based on the local atomic environment for tight-binding bandsJournal of Physics C: Solid State Physics, 1972
- Structure and energy of grain boundariesSurface Science, 1972
- Surface barrier effects in the inelastic collision model of low energy electron diffractionSurface Science, 1972
- Computer simulation of extended defects in metalsComputer Physics Communications, 1971
- Phonon-Frequency Distributions and Heat Capacities of Aluminum and LeadPhysical Review B, 1967
- Dispersion Relations for Phonons in Aluminum at 80 and 300°KPhysical Review B, 1966