A Description of Preferential Sites for Vacancy Formation on Grain Boundaries in Copper by Structural Unit Model

Abstract:

The preferential sites for vacancies on a series of symmetric tilt grain boundaries in copper have been investigated by molecular dynamics simulation. The regularity of preferential sites for vacancies on these boundaries can be described by the structural unit model. This is essential because of the correspondence between the geometries of the structural units and the local stress field. The vacancies are energetically preferred at the sites with relatively large tensile stress, and these sites are the corner sites of the structural units. Moreover, these preferential sites are mainly related to the structural unit types irrespective of which grain boundary that the structure units locate in. Therefore, the preferential sites for vacancies on various grain boundaries formed by combinations of certain structural units can be readily described and predicted by the structural unit model.

• Periodical: Materials Science Forum (Volume 898)
• Pages: 1351-1355
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.898.1351
• Online since: June 2017
• Authors: Ke Tong, Fei Ye*, Ya Kun Wang, Feng Zhou
• Keywords: Atomistic Simulation, Copper, Grain Boundary, Structural Unit Model, Vacancy

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