Computing grain boundary diagrams of thermodynamic and mechanical properties  

作　　者：Chongze Hu Yanwen Li Zhiyang Yu Jian Luo 

机构地区：[1]Department of Nanoengineering,University of California San Diego,La Jolla,CA 92093,USA [2]Program of Materials Science and Engineering,University of California San Diego,La Jolla,CA 92093,USA [3]State Key Laboratory of Photocatalysis on Energy and Environment,College of Chemistry,Fuzhou University,350002 Fuzhou,Fujian,P.R.China [4]Department of Physics,Southern University of Science and Technology,Shenzhen,Guangdong 518055,P.R.China

出　　处：《npj Computational Materials》2021年第1期1442-1453,共12页计算材料学（英文）

摘　　要：Computing the grain boundary(GB)counterparts to bulk phase diagrams represents an emerging research direction.Using a classical embrittlement model system Ga-doped Al alloy,this study demonstrates the feasibility of computing temperature-and composition-dependent GB diagrams to represent not only equilibrium thermodynamic and structural characters,but also mechanical properties.Specifically,hybrid Monte Carlo and molecular dynamics(MC/MD)simulations are used to obtain the equilibrium GB structure as a function of temperature and composition.Simulated GB structures are validated by aberrationcorrected scanning transmission electron microscopy.Subsequently,MD tensile tests are performed on the simulated equilibrium GB structures.GB diagrams are computed for not only GB adsorption and structural disorder,but also interfacial structural and chemical widths,MD ultimate tensile strength,and MD tensile toughness.This study suggests a research direction to investigate GB composition–structure–property relationships via computing GB diagrams of thermodynamic,structural,and mechanical(or potentially other)properties.

关 键 词：GRAIN TOUGHNESS alloy 

分 类 号：O3[理学—力学] O17