Strong metal-metal interaction and bonding nature in metal/oxide interfaces with large mismatches

doi:10.1016/j.actamat.2019.08.018

CORC > 金属研究所 > 中国科学院金属研究所

	Strong metal-metal interaction and bonding nature in metal/oxide interfaces with large mismatches
	Li, Hongping 1,2; Saito, Mitsuhiro 1,3; Chen, Chunlin 4; Inoue, Kazutoshi 1,5; Akagi, Kazuto 1; Ikuhara, Yuichi 1,3,6
刊名	ACTA MATERIALIA
	2019-10-15
卷号	179 页码:237-246
关键词	Metal/oxide incoherent interface Scanning transmission electron microscopy First-principles calculations Atomic-scale structure Bonding nature
ISSN号	1359-6454
DOI	10.1016/j.actamat.2019.08.018
通讯作者	Ikuhara, Yuichi(ikuhara@sigma.t.u-tokyo.ac.jp)
英文摘要	Metal/oxide heterointerfaces are ubiquitous in functional materials, and their microstructures frequently govern the macroscopic properties. It has been believed that the interfacial interactions are very weak at incoherent interfaces with large mismatches. Combining atomic-resolution scanning transmission electron microscopy with density functional theory calculations, we investigated the interaction and bonding reconstruction at Pd/ZnO{0001) interfaces, which have large mismatches. Molecular beam epitaxy was employed to grow Pd films on clean Zn-terminated ZnO(0001) and O-terminated ZnO(000 (1) over bar) polarized surfaces. Atomically sharp Zn-terminated interfaces formed on both substrates, and the large lattice misfits between them were not strongly accommodated, suggesting the formation of incoherent regions. The interfacial atoms were located almost at bulk lattice points in the stoichiometric Zn-terminated Pd(111)/ ZnO(0001) structure, whereas the interfacial Pd and Zn atoms underwent relatively large relaxations on the interfacial plane in the nonstoichiometric Zn-terminated Pd(111)/ZnO(000 (1) over bar) interface. Effective Pd Zn chemical bonds were formed across both interfaces, but the bonding mechanisms were quite different, depending on the local atomic geometry. The Pd Zn bonds exhibited site-dependent characteristics and gradually transitioned from covalent to ionic at the Pd(111)/ZnO(0001) interface, whereas most of Pd Zn bonds exhibited strong covalent behavior at the Pd/ZnO(000 (1) over bar) interface. The adhesive energies indicated that the Zn-terminated Pd/ZnO(000 (1) over bar) interface is energetically preferable to the Zn-terminated Pd/ZnO(0001) interface. Thus, the interfacial interaction can be strong and direct metal-metal interactions can play a critical role in metal/oxide heterointerfaces with large mismatches, opening up a new avenue for understanding the origins of interface-related issues. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
资助项目	Japan Society for the Promotion of Science[16F16705] ; Japan Society for the Promotion of Science[17H06094] ; Ministry of Education, Culture, Sports, Science and Technology[12024046] ; PRESTO from the Japan Science and Technology Agency[JPMJPR17N3] ; National Natural Science Foundation of China[21301075]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000488417400021
资助机构	Japan Society for the Promotion of Science ; Ministry of Education, Culture, Sports, Science and Technology ; PRESTO from the Japan Science and Technology Agency ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/135744]
专题	金属研究所_中国科学院金属研究所
通讯作者	Ikuhara, Yuichi
作者单位	1.Tohoku Univ, Adv Inst Mat Res, Aoba Ku, 2-1-1 Katahira, Sendai, Miyagi 9808577, Japan 2.Jiangsu Univ, Sch Mat Sci & Engn, Inst Adv Mat, Zhenjiang 212013, Jiangsu, Peoples R China 3.Univ Tokyo, Inst Engn Innovat, Bunkyo Ku, 2-11-16 Yayoi, Tokyo 1138656, Japan 4.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 5.JST PRESTO, Honcho 4-1-8, Kawaguchi, Saitama 3320012, Japan 6.Japan Fine Ceram Ctr, Nanostruct Res Lab, Atsuta Ku, 2-4-1 Mutsuno, Nagoya, Aichi 4568587, Japan
推荐引用方式 GB/T 7714	Li, Hongping,Saito, Mitsuhiro,Chen, Chunlin,et al. Strong metal-metal interaction and bonding nature in metal/oxide interfaces with large mismatches[J]. ACTA MATERIALIA,2019,179:237-246.
APA	Li, Hongping,Saito, Mitsuhiro,Chen, Chunlin,Inoue, Kazutoshi,Akagi, Kazuto,&Ikuhara, Yuichi.(2019).Strong metal-metal interaction and bonding nature in metal/oxide interfaces with large mismatches.ACTA MATERIALIA,179,237-246.
MLA	Li, Hongping,et al."Strong metal-metal interaction and bonding nature in metal/oxide interfaces with large mismatches".ACTA MATERIALIA 179(2019):237-246.