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

[2] School of Mechanical Engineering, Dalian University of Technology, Liaoning, Dalian

[3] Science and Technology on Reactor System Design Technology Laboratory, Nuclear Power Institute of China, Chengdu

来源：

Cailiao Daobao/Materials Reports | 2024年 / 38卷 / 13期

关键词：

cluster structural model; first-principle; integrated calculation methods; machine learning;

D O I：

10.11896/cldb.23030089

中图分类号：

学科分类号：

摘要：

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.

引用

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