Integrated Learning Design Method for Solid-Solution Alloys Based on First-principles Calculations

被引：0
|
作者：
Zhang, Qixiang [1 ]
Yuan, Junhao [1 ]
Li, Zhen [2 ]
Li, Wenjie [3 ]
Sun, Dan [3 ]
Wang, Qing [1 ]
Dong, Chuang [1 ]
机构：
[1] Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, School of Materials Science and Engineering, Dalian University of Technology, Liaoning, Dalian,116024, China
[2] School of Mechanical Engineering, Dalian University of Technology, Liaoning, Dalian,116024, China
[3] Science and Technology on Reactor System Design Technology Laboratory, Nuclear Power Institute of China, Chengdu,610213, China
来源：
Cailiao Daobao/Materials Reports | 2024年 / 38卷 / 13期
关键词：
The first-principles method based on density functional theory (DFT) gives a more reliable calculation of the basic properties of alloys after considering the characteristics of chemical short-range orders (CSRO) of solid solutions. This work embeds the cluster-plus-glue-atom structural model describing the CSRO into first-principles calculations to obtain basic physical properties data for a series of alloys. Then a data management system was constructed to build a composition and performance database. Furthermore; multiple machine learning algorithms were used to construct prediction models for alloy composition and performance; and comparative analysis was performed. Based on this; the optimal algorithm was selected to accurately predict the performance of alloys and achieve composition design guided by performance objectives. Finally; an integrated learning design method for solid solution alloys based on first-principles calculations is integrated; and the visualization program software is developed. The method is expected to significantly improve the efficiency of the development of high-performance advanced alloy materials. © 2024 Cailiao Daobaoshe/ Materials Review. All rights reserved;
D O I：
10.11896/cldb.23030089
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