Substitution potential of La/Ce/Er for high-cost Sc in rare-earth Al alloys: A comprehensive first-principles study

doi:10.1016/j.physb.2024.416134

IMR OpenIR

	Substitution potential of La/Ce/Er for high-cost Sc in rare-earth Al alloys: A comprehensive first-principles study
	Yang, Tao 1; Yu, Wei-Yuan 1; Xue, Hong-Tao 1,3; Yang, Yan-Hong 2; Tang, Fu-Ling 1; Zhang, Yong 3; Ren, Jun-Qiang 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)
	2024-09-01
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	688 页码:9
摘要	Al-Sc alloys have high strength, plasticity, and corrosion resistance, making them ideal lightweight materials for the aerospace and automotive industries. However, the practical application of these alloys is constrained by the high cost of Sc. We investigate the substitution potential of lower -cost rare-earth elements X (X = La, Ce and Er) for the expensive Sc in Al-Sc alloys through first -principles calculations. Assessing substitution formation energy, substitutional segregation, and their impact on (001), (110), and (111) gamma-Al/gamma '-Al3Sc interfaces, results highlight Er as the most promising candidate among the three, thermodynamically replacing Sc in Al3Sc precipitates. Er atoms selectively segregate to gamma-Al/gamma '-Al3Sc interfaces, enhancing stability by reducing interface energies. The morphology of precipitates undergoes a transition from a truncated cuboctahedron to an {111} -faceted octahedron. Increased Er segregation further bolsters interfacial fracture strength, attributed to segregation -induced charge accumulation. Our work could offer reference for the design of rare-earth Al alloys with low-cost and high-performance.
关键词	Rare-earth Al alloys Substitution formation energy gamma-Al/gamma '-Al3Sc phase interfaces Interfacial segregation First-principles calculation
资助者	National Key Research and Development Program of China ; National Natural Science Foundation of China ; Guangxi Science and Technology Program ; Chinese Academy of Sciences-Institute of Metal Research ; Major Project of Science and Technology of Gansu Province ; Local Science and Technology Development Fund Projects Guided by the Central Government of China ; Western Light Talent Culture Project
DOI	10.1016/j.physb.2024.416134
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2017YFA0700704] ; National Natural Science Foundation of China[12204210] ; Guangxi Science and Technology Program[GUI-KEAA22068084] ; Chinese Academy of Sciences-Institute of Metal Research[IMR-FWHT-202304-1012] ; Major Project of Science and Technology of Gansu Province[22ZD6GA008] ; Local Science and Technology Development Fund Projects Guided by the Central Government of China[23ZYQB300] ; Western Light Talent Culture Project
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:001248207300001
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/321006/187398
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.Chinese Acad Sci, Inst Met Res, Superalloys Div, Shenyang 110016, Peoples R China 3.Nanjing Univ Sci & Technol, Herbert Gleiter Inst Nanosci, Sch Mat Sci & Engn, Nanjing 210094, Peoples R China
推荐引用方式 GB/T 7714	Yang, Tao,Yu, Wei-Yuan,Xue, Hong-Tao,et al. Substitution potential of La/Ce/Er for high-cost Sc in rare-earth Al alloys: A comprehensive first-principles study[J]. PHYSICA B-CONDENSED MATTER,2024,688:9.
APA	Yang, Tao.,Yu, Wei-Yuan.,Xue, Hong-Tao.,Yang, Yan-Hong.,Tang, Fu-Ling.,...&Li, Jun-Chen.(2024).Substitution potential of La/Ce/Er for high-cost Sc in rare-earth Al alloys: A comprehensive first-principles study.PHYSICA B-CONDENSED MATTER,688,9.
MLA	Yang, Tao,et al."Substitution potential of La/Ce/Er for high-cost Sc in rare-earth Al alloys: A comprehensive first-principles study".PHYSICA B-CONDENSED MATTER 688(2024):9.