The atomic formation mechanism of GP zones in Al-Cu alloys: Insights from cluster expansion coupled with Monte Carlo simulation

doi:10.1016/j.commatsci.2025.113798

IMR OpenIR

	The atomic formation mechanism of GP zones in Al-Cu alloys: Insights from cluster expansion coupled with Monte Carlo simulation
	Fan, Weiqi 1,2; Gong, Tongzhao 1; Hao, Weiye 1,2; Chen, Yun 1; Chen, Xing-Qiu 1
通讯作者	Chen, Yun(chenyun@imr.ac.cn)
	2025-04-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	252 页码:11
摘要	Guinier-Preston (GP) zones in Al-Cu alloys are noted for their precipitation-hardening effects and their critical role in elucidating the nanoscale organization of solute atoms. In this study, we employed the cluster expansion (CE) method combined with Monte Carlo (MC) simulations to investigate the formation and evolution of GP zones in Al-Cu alloys, particularly in the presence of vacancies and Mg. The CE model was trained on energies calculated by first-principles density functional theory (DFT), enabling subsequent MC simulations to explore clustering behavior of matrix-coherent Cu-rich structures. The simulations reproduced the formation of GPI and GPII zones, demonstrating that the model can capture atomic interactions responsible for Cu clustering. Crucially, the presence of vacancies promotes GP zone formation and facilitates the transition from GPI to GPII zones. Furthermore, Mg addition to Al-Cu alloys reduces the size of Cu-rich clusters while increasing shape diversity, and when combined with vacancies, leads to more complex structures consistent with experimentally observed Guinier-Preston-Bagaryatsky (GPB) zones. Subsequently, we studied GP zone decomposition during heating as a function of Cu concentration, revealing significantly improved agreement with experimental data compared to prior computational studies. These findings not only provide atomic-scale insights into GP zone formation mechanisms and the roles of vacancies and Mg, but also demonstrate the effectiveness of combining CE and MC approaches for studying nanoscale precipitation processes in Al-Cu and Al-Cu-Mg alloys.
关键词	GP zones Al-cu alloys Cluster expansion Monte Carlo simulation Vacancy Magnesium
资助者	Youth Talent Program of Shenyang National Laboratory for Materials Science
DOI	10.1016/j.commatsci.2025.113798
收录类别	SCI
语种	英语
资助项目	Youth Talent Program of Shenyang National Laboratory for Materials Science
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:001435349300001
出版者	ELSEVIER
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/179766
专题	中国科学院金属研究所
通讯作者	Chen, Yun
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 10016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Fan, Weiqi,Gong, Tongzhao,Hao, Weiye,et al. The atomic formation mechanism of GP zones in Al-Cu alloys: Insights from cluster expansion coupled with Monte Carlo simulation[J]. COMPUTATIONAL MATERIALS SCIENCE,2025,252:11.
APA	Fan, Weiqi,Gong, Tongzhao,Hao, Weiye,Chen, Yun,&Chen, Xing-Qiu.(2025).The atomic formation mechanism of GP zones in Al-Cu alloys: Insights from cluster expansion coupled with Monte Carlo simulation.COMPUTATIONAL MATERIALS SCIENCE,252,11.
MLA	Fan, Weiqi,et al."The atomic formation mechanism of GP zones in Al-Cu alloys: Insights from cluster expansion coupled with Monte Carlo simulation".COMPUTATIONAL MATERIALS SCIENCE 252(2025):11.