Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al-Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation

doi:10.1021/acs.jcim.5c00008

IMR OpenIR

	Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al-Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation
	Chang, Zhen 1; Feng, Li 2; Xue, Hong-Tao 1; Yang, Yan-Hong 3; Ren, Jun-Qiang 1; Tang, Fu-Ling 1; Lu, Xue-Feng 1; Li, Jun-Chen 1
通讯作者	Xue, Hong-Tao(xueht@lut.edu.cn) ; Yang, Yan-Hong(yhyang@imr.ac.cn)
	2025-03-14
发表期刊	JOURNAL OF CHEMICAL INFORMATION AND MODELING
ISSN	1549-9596
页码	12
摘要	Understanding the tensile mechanical properties of Al-Er alloys at the atomic scale is essential, and molecular dynamics (MD) simulations offer valuable insights. However, these simulations are constrained by the unavailability of suitable interatomic potentials. In this study, the deep potential (DP) approach, aided by high-throughput first-principles calculations, was utilized to develop an Al-Er interatomic potential specifically for MD simulations. Systematic comparisons between the physical properties (e.g., energy-volume curves, melting point, elastic constants) predicted by the DP model and those obtained from density functional theory (DFT) demonstrated that the developed DP model for Al-Er alloys possesses reliable predictive capabilities while retaining DFT-level accuracy. Our findings confirm that Al3Er, Al2Er, and AlEr2 exhibit mechanical stability. The calculated melting point of Al3Er (1398 K) shows a 57 K deviation from the experimental value (1341 K). With the Er content increasing from 0.01% to 0.064 at.% in Al-Er alloys, the grain boundary (GB) concentration of Er atoms increases from 0.03 to 0.07% following Monte Carlo (MC) annealing optimization. The Al-0.05 at.%Er alloy exhibits the highest yield strength, with an increase of 0.128 GPa (6.1%) compared to pure Al. For Al-0.05 at.%Er alloys with varying average grain sizes, the GB concentration of Er atoms increases by about 1.4-1.6 times after MC annealing compared to the average Er content. Additionally, the Al-Er alloys reach the peak yield strength of 2.214 GPa when the average grain size is 11.72 nm. The GB segregation of Er atoms lowers the system energy and thus enhances stability. Notable changes in the segregation behavior of Er atoms were observed with increasing Er concentration and decreasing grain size. These results would facilitate the understanding of the mechanical characteristics of Al-Er alloys and offer a theoretical basis for developing advanced nanopolycrystalline Al-Er alloys.
资助者	National Natural Science Foundation of China ; Major Project of Science and Technology of Gansu Province ; Guangxi Science and Technology Program ; National Natural Science Foundation of China ; Joint Research Fund Project of Gansu Province ; Basic Research Innovation Group Project of Gansu Province ; Gansu Basic Sciences Research Center of Materials Genetics and Structures and Gansu Supercomputer Center
DOI	10.1021/acs.jcim.5c00008
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[22ZD6GA008] ; National Natural Science Foundation of China[24ZD13GA018] ; Major Project of Science and Technology of Gansu Province[GUIKEAA22068084] ; Guangxi Science and Technology Program[12204210] ; National Natural Science Foundation of China[24JRRA830] ; National Natural Science Foundation of China[IMR-FWHT-202410-3172] ; Joint Research Fund Project of Gansu Province[25JRRA803] ; Basic Research Innovation Group Project of Gansu Province ; Gansu Basic Sciences Research Center of Materials Genetics and Structures and Gansu Supercomputer Center
WOS研究方向	Pharmacology & Pharmacy ; Chemistry ; Computer Science
WOS类目	Chemistry, Medicinal ; Chemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
WOS记录号	WOS:001445741500001
出版者	AMER CHEMICAL SOC
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/191893
专题	中国科学院金属研究所
通讯作者	Xue, Hong-Tao; Yang, Yan-Hong
作者单位	1.Lanzhou Univ Technol, Sch Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China 2.Shenyang Polytech Coll, Sch Elect Engn, Shenyang 110045, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Superalloys Div, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Chang, Zhen,Feng, Li,Xue, Hong-Tao,et al. Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al-Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING,2025:12.
APA	Chang, Zhen.,Feng, Li.,Xue, Hong-Tao.,Yang, Yan-Hong.,Ren, Jun-Qiang.,...&Li, Jun-Chen.(2025).Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al-Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation.JOURNAL OF CHEMICAL INFORMATION AND MODELING,12.
MLA	Chang, Zhen,et al."Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al-Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation".JOURNAL OF CHEMICAL INFORMATION AND MODELING (2025):12.