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Computer molecular‐dynamics studies of grain‐boundary structures. I. Observations of coupled sliding and migration in a three‐dimensional simulation

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4 Author(s)
Bishop, George H. ; Army Materials and Mechanics Research Center, Watertown, Massachusetts 02172 ; Harrison, Ralph J. ; Kwok, Thomas ; Yip, Sidney

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Methods of computer molecular dynamics have been applied to model a J = 5 symmetric‐tilt coincidence grain boundary. A pairwise Lennard‐Jones 6–12 potential was used to simulate the atomic interactions in a bicrystal containing up to 396 atoms. At simulated temperatures of approximately half the potential well depth the boundary undergoes spontaneous sliding coupled with migration. The observations are consistent with a geometrical model based on the coincidence model of grain boundaries and also with the results of a separate calculation of the Peierls‐Nabarro‐like energy barrier for such coupled sliding and migration, using a static relaxation method on a model constrained to have various displacements.

Published in:

Journal of Applied Physics  (Volume:53 ,  Issue: 8 )

Date of Publication:

Aug 1982

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