Determination on the Metastable Interface Structure of Nb/MgO(100) Interface

被引：0
|
作者：
Yang, Jun [1 ,2 ]
Fang, Yong [2 ,3 ]
Jin, Yongzhong [2 ]
Saturi, Baco [1 ]
Zong, Hongxiang [3 ]
Moh, Pak Yan [1 ]
机构：
[1] Univ Malaysia Sabah, Fac Sci & Nat Resources, Kota Kinabalu 88400, Sabah, Malaysia
[2] Sichuan Univ Sci & Engn, Mat Corros & Protect Key Lab Sichuan Prov, Zigong 643000, Peoples R China
[3] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China
来源：
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2024年 / 18卷 / 02期
关键词：
first-principles calculations; interface structures; metastable interfaces; Nb/MgO; stable interfaces; NB THIN-FILM; FE;
D O I：
10.1002/pssr.202300248
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The metastable interface structures between Nb thin films and MgO(100) substrate are investigated using first-principles calculation. Based on the calculation results of interface separation works for 25 interface models, three metastable interfaces and one stable interface are identified. The growth orientations of Nb films in both the metastable and stable interfaces are found to be Nb[110] and Nb[100], respectively, which align with previous experimental findings. This suggests that it is feasible to predict the metastable interfaces in metal/oxide interface systems by calculating interface energy. Additionally, a comparison is conducted between the stable and metastable interfaces. The metastable interface exhibits a lower interface separation work and lower system energy compared to the stable interface. Herein, it is indicated that the interface separation work plays a key role in determining the metastable interface structure of Nb/MgO(100), rather than the total energy of the entire interface system. The stable and metastable interface structures between Nb thin film and MgO(100) substrate are investigated by first-principles calculations, and a method is provided to predict the metastable interfaces of metal/oxide systems.image (c) 2023 WILEY-VCH GmbH
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页数：5
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