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

作     者：Arash Dehghan Banadaki Srikanth Patala 

作者机构：Department of Materials Science and EngineeringNorth Carolina State UniversityRaleighNCUSA 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2017年第3卷第1期

页      面：361-373页

核心收录：

学科分类：0401[教育学-教育学] 04[教育学] 

基　　金：support was provided by the High Performance Computing Center at North Carolina State University supported by start-up funds from North Carolina State University by NSF CAREER award DMR#1554270 

主　　题：enough boundary structure 

摘      要：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.