Rational design of chemically complex metallic glasses by hybrid modeling guided machine learning  

作　　者：Z.Q.Zhou Q.F.He X.D.Liu Q.Wang J.H.Luan C.T.Liu Y.Yang 

机构地区：[1]Department of Mechanical Engineering,College of Engineering,City University of Hong Kong,Kowloon,Hong Kong,China [2]College of Mechatronics and Control Engineering,Shenzhen University,Shenzhen,China [3]Laboratory for Structures,Institute of Materials Science,Shanghai University,Shanghai,China [4]Department of Materials Science and Engineering,College of Engineering,City University of Hong Kong,Kowloon,Hong Kong,China [5]Department of Advanced Design and System Engineering,College of Engineering,City University of Hong Kong,China

出　　处：《npj Computational Materials》2021年第1期1242-1251,共10页计算材料学（英文）

基　　金：The research of YY is supported by the Research Grant Council,the Hong Kong Government,through the General Research Fund(GRF)with the grant numbers CityU11209317,CityU11213118,and CityU11200719;Atom probe tomography research was conducted by Dr.JH LUAN at the Inter-University 3D Atom Probe Tomography Unit of City University of Hong Kong,which is supported by the CityU grant 9360161。

摘　　要：The compositional design of metallic glasses(MGs)is a long-standing issue in materials science and engineering.However,traditional experimental approaches based on empirical rules are time consuming with a low efficiency.In this work,we successfully developed a hybrid machine learning(ML)model to address this fundamental issue based on a database containing~5000 different compositions of metallic glasses(either bulk or ribbon)reported since 1960s.Unlike the prior works relying on empirical parameters for featurization of data,we designed modeling guided data descriptors in line with the recent theoretical models on amorphization in chemically complex alloys for the development of the hybrid classification-regression ML algorithms.Our hybrid ML modeling was validated both numerically and experimentally.Most importantly,it enabled the discovery of MGs(either bulk or ribbon)through the ML-aided deep search of a multitude of quaternary to scenery alloy compositions.The computational framework herein established is expected to accelerate the design of MG compositions and expand their applications by probing the complex and multi-dimensional compositional space that has never been explored before.

关 键 词：ALLOY GLASSES METALLIC 

分 类 号：TQ171[化学工程—玻璃工业]