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A three-dimensional polyhedral unit model for grain boundary structure in fcc metals

npj Computational Materials 2017年第1期3卷 361-373页

作者： Arash Dehghan Banadaki srikanth patala Department of Materials Science and Engineering North Carolina State UniversityRaleighNCUSA

One of the biggest challenges in developing truly bottom-up models for the performance of polycrystalline materials is the lack of robust quantitative structure-property relationships for *** a first step in analyzing such relationships,we present a polyhedral unit model to classify the geometrical nature of atomic packing along grain *** the atomic structure in disordered systems has been a topic of interest for many decades,geometrical analyses of grain boundaries has proven to be particularly challenging because of the wide range of structures that are possible depending on the underlying macroscopic crystallographic *** this article,we propose an algorithm that can partition the atomic structure into a connected array of three-dimensional polyhedra,and thus,present a three-dimensional polyhedral unit model for grain boundaries.A point-pattern matching algorithm is also provided for quantifying the distortions of the observed grain boundary polyhedral *** polyhedral unit model is robust enough to capture the structure of high-Σ,mixed character interfaces and,hence,provides a geometric tool for comparing grain boundary structures across the five-parameter crystallographic *** the obtained polyhedral units circumscribe the voids present in the structure,such a description provides valuable information concerning segregation sites within the grain *** anticipate that this technique will serve as a powerful tool in the analysis of grain boundary *** polyhedral unit model is also applicable to a wide array of material systems as the proposed algorithm is not limited by the underlying lattice structure.

关键词： enough boundary structure

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A high-throughput technique for determining grain boundary character non-destructively in microstructures with throughthickness grains

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npj Computational Materials 2016年第1期2卷 119-123页

作者： Matteo Seita Marco Volpi srikanth patala Ian McCue Christopher A Schuh Maria Vittoria Diamanti Jonah Erlebacher Michael J Demkowicz Department of Materials Science and Engineering Massachusetts Institute of TechnologyCambridgeMAUSA Department of Chemistry Materials and Chemical Engineering‘G Natta’Politecnico di MilanoMilanItaly Department of Materials Science and Engineering North Carolina State UniversityRaleighNCUSA Department of Materials Science and Engineering Johns Hopkins UniversityBaltimoreMDUSA Materials Science and Engineering Texas A&M UniversityCollege StationTXUSA

Grain boundaries(GBs)govern many properties of polycrystalline ***,because of their structural variability,our knowledge of GB constitutive relations is still very *** present a novel method to characterise the complete crystallography of individual GBs non-destructively,with high-throughput,and using commercially available *** method combines electron diffraction,optical reflectance and numerical image analysis to determine all five crystallographic parameters of numerous GBs in samples with through-thickness *** demonstrate the technique by measuring the crystallographic character of about 1,000 individual GBs in aluminum in a single *** method enables cost-and time-effective assembly of crystallography–property databases for thousands of individual *** databases are essential for identifying GB constitutive relations and for predicting GB-related behaviours of polycrystalline solids.

关键词： character constitutive determining

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