Developing realistic grain boundary networks for use in molecular dynamics simulations

被引：70
作者：
Froseth, AG [1 ]
Van Swygenhoven, H [1 ]
Derlet, PM [1 ]
机构：
[1] Paul Scherrer Inst, Villigen, Switzerland
来源：
ACTA MATERIALIA | 2005年 / 53卷 / 18期
关键词：
nanocrystalline materials; mechanical properties; molecular dynamics; simulation;
D O I：
10.1016/j.actamat.2005.06.032
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A Voronoi/Delaunay technique which allows for the construction of three-dimensional grain boundary networks with special boundaries for use in molecular dynamics simulations is presented. Using this technique, we make a series of samples containing clusters of grains with given configurations, of CSL, low-angle tilt, and general high-angle boundaries and demonstrate the importance of including special grain boundaries in three-dimensional grain boundary networks in the study of the mechanical properties of nanocrystalline systems. (c) 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：4847 / 4856
页数：10
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