A generative deep learning framework for inverse design of compositionally complex bulk metallic glasses  

作　　者：Ziqing Zhou Yinghui Shang Xiaodi Liu Yong Yang 

机构地区：[1]Department of Mechanical Engineering,College of Engineering,City University of Hong Kong,Kowloon Tong,Kowloon,Hong Kong,China [2]City University of Hong Kong(Dongguan),523000 Dongguan,China [3]College of Mechatronics and Control Engineering,Shenzhen University,518060 Shenzhen,China [4]Department of Materials Science and Engineering,College of Engineering,City University of Hong Kong,Kowloon Tong,Kowloon,Hong Kong,China [5]Department of Advanced Design and System Engineering,College of Engineering,City University of Hong Kong,Kowloon Tong,Kowloon,Hong Kong,China

出　　处：《npj Computational Materials》2023年第1期2196-2203,共8页计算材料学（英文）

基　　金：The research of Y.Y.is supported by the research grant Council(RGC),the Hong Kong government,through the general research fund(GRF)with the grant numbers of N_CityU 109/21,CityU11200719 and CityU11213118.

摘　　要：The design of bulk metallic glasses(BMGs)via machine learning(ML)has been a topic of active research recently.However,the prior ML models were mostly built upon supervised learning algorithms with human inputs to navigate the high dimensional compositional space,which becomes inefficient with the increasing compositional complexity in BMGs.Here,we develop a generative deep-learning framework to directly generate compositionally complex BMGs,such as high entropy BMGs.Our framework is built on the unsupervised Generative Adversarial Network(GAN)algorithm for data generation and the supervised Boosted Trees algorithm for data evaluation.We studied systematically the confounding effect of various data descriptors and the literature data on the effectiveness of our framework both numerically and experimentally.Most importantly,we demonstrate that our generative deep learning framework is capable of producing composition-property mappings,therefore paving the way for the inverse design of BMGs.

关 键 词：INVERSE METALLIC ENTROPY 

分 类 号：TQ171[化学工程—玻璃工业]