Numerical simulation of precipitation kinetics in multicomponent alloys

doi:10.1016/j.jmst.2022.01.044

IMR OpenIR

	Numerical simulation of precipitation kinetics in multicomponent alloys
	Xu, K.1; Liu, J. D.2; van der Zwaag, S.3; Xu, W.4; Li, J. G.2
通讯作者	Liu, J. D.(jdliu@imr.ac.cn) ; Li, J. G.(jgli@imr.ac.cn)
	2022-11-20
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	128 页码:98-106
摘要	A universal numerical model based on the particle size distribution (PSD) approach has been developed for the simulation of precipitation kinetics in multicomponent alloys during isothermal ageing. Nucleation was implemented utilizing the classical nucleation theory (CNT). Growth and coarsening were modeled by a single growth kinetics equation, which is constructed based on the interfacial diffusion flux balance and the capillarity effect. Only partial off-diagonal terms in the diffusion matrix (diffusion of individual components in the matrix) were taken into account in the calculations to minimize the computational cost while coupling with CALPHAD to extract thermodynamics equilibrium around the interface. A new feature of the model is the incorporation of a more realistic spatial site distribution via a Voronoi con-struction in the characteristic cell, for the purpose of modifying the diffusion distance. Computational predictions of the precipitate dimensions and the precipitation kinetics were compared with the atom probe tomography (APT) measurements on ternary Ni-Al-Cr alloys isothermally aged at 873 K. It is found that the temporal evolution of the dimensions and composition of the precipitates is well captured, as is the dependence on changes in the alloy composition. The new modification with Voronoi construction demonstrates that the overall precipitation kinetics depends on the density and the spatial site distribu-tion of precipitates. The ability to handle sophisticated alloy chemistries by quantitative equations, the compositional sensitivity of microstructural characteristics emerging from the simulation results, and the ability to visualize the spatial distribution of precipitates make the work very promising for multicompo-nent alloy design and optimization. (c) 2022 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
关键词	Precipitation kinetics Thermodynamics Multicomponent PSD Voronoi construction
资助者	National Natural Science Foundation of China ; National Key R&D Program of China ; National Science and Technology Major Project
DOI	10.1016/j.jmst.2022.01.044
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51871221] ; National Key R&D Program of China[2020YFA0714900] ; National Science and Technology Major Project[J2019-VI-0023-0139] ; National Science and Technology Major Project[J2019-VII-0 004-0144]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000810753100001
出版者	JOURNAL MATER SCI TECHNOL
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/174360
专题	中国科学院金属研究所
通讯作者	Liu, J. D.; Li, J. G.
作者单位	1.Univ Sci & Technol China, Sch Mat Sci & Engn, Hefei 230026, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 3.Delft Univ Technol, Fac Aerosp Engn, Novel Aerosp Mat Grp, Kluyverweg 1, NL-2629 HS Delft, Netherlands 4.Northeastern Univ, State Key Lab Rolling & Automat, Shenyang 110819, Peoples R China
推荐引用方式 GB/T 7714	Xu, K.,Liu, J. D.,van der Zwaag, S.,et al. Numerical simulation of precipitation kinetics in multicomponent alloys[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2022,128:98-106.
APA	Xu, K.,Liu, J. D.,van der Zwaag, S.,Xu, W.,&Li, J. G..(2022).Numerical simulation of precipitation kinetics in multicomponent alloys.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,128,98-106.
MLA	Xu, K.,et al."Numerical simulation of precipitation kinetics in multicomponent alloys".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 128(2022):98-106.