Revealing and exploiting hierarchical material structure through complex atomic networks

作     者：Sebastian E.Ahnert William P.Grant Chris J.Pickard 

作者机构：Theory of Condensed Matter GroupCavendish LaboratoryUniversity of CambridgeJJ Thomson AvenueCambridge CB30HEUK Sainsbury LaboratoryUniversity of CambridgeBateman StreetCambridge CB21LRUK Department of Materials Science&MetallurgyUniversity of Cambridge27 Charles Babbage RoadCambridge CB30FSUK Advanced Institute for Materials ResearchTohoku University 2-1-1 KatahiraAobaSendai 980-8577Japan 

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：163-170页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supported by the Royal Society University Research Fellowship and Gatsby Career Development Fellowship financial support from the Engineering and Physical Sciences Research Council(EPSRC)of the United Kingdom(Grant Nos.EP/G007489/2 and EP/K013688/1) supported by the Royal Society through a Royal Society Wolfson Research Merit award financial support from the EPSRC Centre for Doctoral Training in Computational Methods for Materials Science under grant EP/L015552/1 

主　　题：structure atomic complex 

摘      要：One of the great challenges of modern science is to faithfully model,and understand,matter at a wide range of *** with atoms,the vastness of the space of possible configurations poses a formidable challenge to any simulation of complex atomic and molecular *** introduce a computational method to reduce the complexity of atomic configuration space by systematically recognising hierarchical levels of atomic structure,and identifying the individual *** a list of atomic coordinates,a network is generated based on the distances between the *** the technique of modularity optimisation,the network is decomposed into *** procedure can be performed at different resolution levels,leading to a decomposition of the system at different scales,from which hierarchical structure can be *** considering the amount of information required to represent a given modular decomposition we can furthermore find the most succinct descriptions of a given atomic *** straightforward,automatic and general approach is applied to complex crystal *** show that modular decomposition of these structures considerably simplifies configuration space,which in turn can be used in discovery of novel crystal structures,and opens up a pathway towards accelerated molecular dynamics of complex atomic *** power of this approach is demonstrated by the identification of a possible allotrope of boron containing 56 atoms in the primitive unit cell,which we uncover using an accelerated structure search,based on a modular decomposition of a known dense phase of boron,γ-B_(28).