Chemical-motif characterization of short-range order with E(3)-equivariant graph neural networks  

作　　者：Killian Sheriff Yifan Cao Rodrigo Freitas 

机构地区：[1]Department of Materials Science and Engineering,Massachusetts Institute of Technology,Cambridge,MA,USA

出　　处：《npj Computational Materials》2024年第1期983-992,共10页计算材料学(英文)

基　　金：supported by the MathWorks Ignition Fund,MathWorks Engineering Fellowship Fund,and the Portuguese Foundation for International Cooperation in Science,Technology,and Higher Education in the MIT-Portugal Program;supported by the Research Support Committee Funds from the School of Engineering at the Massachusetts Institute of Technology;This work used the Expanse supercomputer at the San Diego Supercomputer Center through allocation MAT210005 from the Advanced Cyberinfrastructure Coordination Ecosystem:Services&Support(ACCESS)program,which is supported by National Science Foundation grants#2138259,#2138286,#2138307,#2137603,and#2138296;the Extreme Science and Engineering Discovery Environment(XSEDE),which was supported by National Science Foundation grant number#1548562.

摘　　要：Crystalline materials have atomic-scale fluctuations in their chemical composition that modulate various mesoscale properties.Establishing chemistry–microstructure relationships in such materials requires proper characterization of these chemical fluctuations.Yet,current characterization approaches(e.g.,Warren–Cowley parameters)make only partial use of the complete chemical and structural information contained in local chemical motifs.Here we introduce a framework based on E(3)-equivariant graph neural networks that is capable of completely identifying chemical motifs in arbitrary crystalline structures with any number of chemical elements.This approach naturally leads to a proper information-theoretic measure for quantifying chemical short-range order(SRO)in chemically complex materials and a reduced representation of the chemical motif space.Our framework enables the correlation of any per-atom property with their corresponding local chemical motif,thereby enabling the exploration of structure–property relationships in chemically complex materials.Using the MoTaNbTi high-entropy alloy as a test system,we demonstrate the versatility of this approach by evaluating the lattice strain associated with each chemical motif,and computing the temperature dependence of chemical-fluctuations length scale.

关 键 词：properties CHARACTERIZATION PROPERTY 

分 类 号：O15[理学—数学]