基于第一性原理计算的固溶体合金集成学习设计方法  

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

作　　者：张琦祥 苑峻豪 李震[2] 李文杰[3] 孙丹 王清[1] 董闯[1] ZHANG Qixiang;YUAN Junhao;LI Zhen;LI Wenjie;SUN Dan;WANG Qing;DONG Chuang(Key Laboratory of Materials Modification by Laser,Ion and Electron Beams(Ministry of Education),School of Materials Science and Engineering,Dalian University of Technology,Dalian 116024,Liaoning,China;School of Mechanical Engineering,Dalian University of Technology,Dalian 116024,Liaoning,China;Science and Technology on Reactor System Design Technology Laboratory,Nuclear Power Institute of China,Chengdu 610213,China)

机构地区：[1]大连理工大学三束材料改性教育部重点实验室&材料科学与工程学院,辽宁大连116024 [2]大连理工大学机械工程学院,辽宁大连116024 [3]中国核动力研究设计院核反应堆系统设计技术重点实验室,成都610213

出　　处：《材料导报》2024年第13期233-240,共8页Materials Reports

基　　金：国家基础加强项目(2021-JCJQ-ZD-030-12)。

摘　　要：基于密度泛函理论的第一性原理方法在考虑了固溶体化学短程序特征后计算得到的合金的基本性质更为可靠。本工作将描述固溶体短程序的团簇加连接原子结构模型嵌入到第一性原理计算中,获得了一系列合金的基本物性数据;构建了数据管理系统,形成成分与性能数据库;进而采用多种机器学习算法构建合金成分与性能的预测模型,并对其进行对比分析;在此基础上,筛选最优算法,以精确预测合金的性能,并实现以性能为目标导向的成分设计;最终形成了一种基于第一性原理计算的固溶体合金集成学习设计方法,并开发出可视化程序软件。该方法有望大幅提升高性能先进合金材料研发的效率。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.

关 键 词：第一性原理计算 团簇结构模型 机器学习 集成计算方法 

分 类 号：TG146.8[一般工业技术—材料科学与工程]