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Title: Size and shape of grain boundary network components and their atomic structures in polycrystalline nanoscale materials

Microstructure in polycrystalline materials is composed of grain boundary plane, triple junction line, and vertex point. They are the integral parts of the grain boundary network structure and the foundation for the structure-property relations. In polycrystalline, especially nanocrystalline, materials, it becomes increasingly difficult to probe the atomistic structure of the microstructure components directly in experiment due to the size limitation. Here, we present a numerical approach using pair correlation function from atomistic simulation to obtain the detailed information for atomic order and disorder in the grain boundary network in nanocrystalline materials. We show that the atomic structures in the different microstructural components are related closely to their geometric size and shape, leading to unique signatures for atomic structure in microstructural characterization at nanoscales. The dependence varies systematically with the characteristic dimension of the microstructural component: liquid-like disorder is found in vertex points, but a certain order persists in triple junctions and grain boundaries along the extended dimensions of these microstructure components.
Authors:
 [1] ;  [1] ;  [2]
  1. School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245 (United States)
  2. (China)
Publication Date:
OSTI Identifier:
22492857
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ELECTRIC CONTACTS; GRAIN BOUNDARIES; NANOMATERIALS; NANOSTRUCTURES; POLYCRYSTALS; SIMULATION