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金属学报  2020, Vol. 56 Issue (1): 1-20    DOI: 10.11900/0412.1961.2019.00159
  综述 本期目录 | 过刊浏览 |
新型钴基高温合金多尺度设计的研究现状与展望
刘兴军1,2,3(),陈悦超3,卢勇3,韩佳甲3,许伟伟3,郭毅慧3,于金鑫3,魏振帮3,王翠萍3()
1. 哈尔滨工业大学(深圳)材料基因与大数据研究院  深圳 518055
2. 哈尔滨工业大学(深圳)材料科学与工程学院  深圳 518055
3. 厦门大学材料学院福建省材料基因工程重点实验室  厦门 361005
Present Research Situation and Prospect of Multi-Scale Design in Novel Co-Based Superalloys: A Review
LIU Xingjun1,2,3(),CHEN Yuechao3,LU Yong3,HAN Jiajia3,XU Weiwei3,GUO Yihui3,YU Jinxin3,WEI Zhenbang3,WANG Cuiping3()
1. Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen 518055, China
2. School of Materials Science and Engineering, Harbin Institute of Technology, Shenzhen 518055, China
3. College of Materials and Fujian Provincial Key Laboratory of Materials Genome, Xiamen University, Xiamen 361005, China
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摘要: 

近年来,材料基因组工程以及多尺度材料设计理论和计算方法的发展,为新型钴基高温合金的研发提供了新的思路。本文基于国内外新型钴基高温合金多尺度设计方面的成果以及本研究室多年来在该领域的研究工作,系统总结了材料多尺度计算方法在新型钴基高温合金领域的研究现状,总结了包括第一性原理、CALPHAD、相场法和机器学习方法在合金成分筛选、工艺设计和组织优化领域的多尺度耦合设计。在此基础上,针对各个研究方法的优势,展望了多尺度材料设计在新型钴基高温合金领域的发展趋势。

关键词 高温合金多尺度设计计算材料学材料基因    
Abstract

In recent years, the development of material genetic methods, together with multi-scale material design theory and calculation methods has provided new ideas for the alloy design of novel Co-based superalloys. Based on the published results of multi-scale design and the research work of our laboratory, this paper systematically summarizes the present research status of multi-scale design methods in the field of novel Co-based superalloys. A review of multi-scale calculation methods including first-principle calculation, CALPHAD, phase field simulation, and machine learning is presented in this paper. The development trend of multi-scale design in novel Co-based superalloys is prospected.

Key wordssuperalloy    multi-scale design    computational materials science    materials genome
收稿日期: 2019-05-20     
ZTFLH:  TG146.1  
基金资助:国家重点研发计划项目(2017YFB0702901);广东省重点领域研发计划项目(2019B0109430);国家自然科学基金项目(51831007)
通讯作者: 刘兴军,王翠萍     E-mail: xjliu@hit.edu.cn;wangcp@xmu.edu.cn
Corresponding author: Xingjun LIU,Cuiping WANG     E-mail: xjliu@hit.edu.cn;wangcp@xmu.edu.cn
作者简介: 刘兴军,男,1962年生,博士,教授

引用本文:

刘兴军, 陈悦超, 卢勇, 韩佳甲, 许伟伟, 郭毅慧, 于金鑫, 魏振帮, 王翠萍. 新型钴基高温合金多尺度设计的研究现状与展望[J]. 金属学报, 2020, 56(1): 1-20.
LIU Xingjun, CHEN Yuechao, LU Yong, HAN Jiajia, XU Weiwei, GUO Yihui, YU Jinxin, WEI Zhenbang, WANG Cuiping. Present Research Situation and Prospect of Multi-Scale Design in Novel Co-Based Superalloys: A Review. Acta Metall Sin, 2020, 56(1): 1-20.

链接本文:

https://www.ams.org.cn/CN/10.11900/0412.1961.2019.00159      或      https://www.ams.org.cn/CN/Y2020/V56/I1/1

图1  过渡金属元素在fcc-Co中的扩散实验数值与多种近似拟合比较[24]
图2  过渡族金属元素分别占据Co3Al 化合物中Al位和Co位对应的反应生成能[34],元素X在Co3V中的占位倾向图[36],及L12-Co3(Ta, X)与D019-Co3(Ta, X)化合物的形成焓对比[35]
图3  Ta掺杂前后Co3(Al, W)的结构在[001]拉伸作用下的变形电荷差分密度对应的等值面图[43]
SortSystemElement X

Binary system

Co-XNi, Al, W, Ta, Ti, Cr
Ni-XAl, W, Ta, Ti, Cr
Al-XW, Ta, Ti, Cr
W-XTa, Ti, Cr
Ta-XTi, Cr
Ti-XCr

Ternary system

Co-Al-W, Ni-Al-Co, Ni-Al-W, Ni-Al-Ta, Ni-Co-W, Ni-Ti-Ta, Ni-Ti-Cr,

Co-Ni-W, Co-Ta-Cr, Co-Ta-Ni

表1  新型钴基高温合金热力学数据库
图4  Co-Al-W三元系在900 ℃时的等温截面相图[3]及计算的Co-Al-W-xNi四元系在900 ℃时的伪三元等温截面相图
图5  计算的Co-10Al-10W、Co-10Al-10W-10Ni、Co-10Al-10W-20Ni和Co-10Al-10W-30Ni合金的相分数曲线
图6  计算的Co-xNi-Al-W-15Cr合金在900 ℃时的等温截面相图
图7  合金设计与模拟过程
图8  Al和Nb在bcc、fcc和hcp相的自扩散系数[91]
图9  Ni和W在fcc Co的杂质扩散系数
图10  1473 K时Co-Cr-Mo三元体系富Co侧互扩散系数(D?ii)计算值与实验值对比,及扩散路径计算值与实验值对比[97]
图11  Co-9.0Al-9.0W合金在900 ℃ γ'析出相随时效时间的组织演变模拟图
图12  外加应力下Co-9.0Al-9.0W合金在900 ℃ γ'相随时间的组织演变模拟图
图13  Co-9.3Al-10.5W合金晶界处γ'、γ、D019三相在900 ℃随时间的组织演变模拟图
图14  基于机器学习算法的新型钴基高温合金高通量设计方法构架图[106]
图15  各算法(最小二乘法、支持向量机、人工神经网络及随机森林)对新型钴基高温合金γ'固溶温度的预测情况[106]
图16  各个模型的评估指标数值[106]
图17  4种新成分的新型钴基高温合金γ'固溶温度随机森林模型预测值与差示扫描量热法实验测试值[106],及本课题组制备的2Nb合金[106]与Co-8.8Al-9.8W-2X (X: Ti, V, Nb, Ta)合金γ'固溶温度[17]对比图
图18  基于机器学习算法的新型钴基高温合金快速设计得到的高温合金组织图[106]
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