Ab initio study of H/O trapping and clustering on U/Al interface

doi:10.1088/1674-1056/27/9/097303

中国物理B ›› 2018, Vol. 27 ›› Issue (9): 97303-097303.doi: 10.1088/1674-1056/27/9/097303

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Ab initio study of H/O trapping and clustering on U/Al interface

Wenhong Ouyang(欧阳文泓), Wensheng Lai(赖文生), Zhengjun Zhang(张政军)

Laboratory of Advanced Materials, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China

收稿日期:2018-03-15 修回日期:2018-06-22 出版日期:2018-09-05 发布日期:2018-09-05
通讯作者: Wensheng Lai E-mail:wslai@tsinghua.edu.cn
基金资助:
Project supported by Science Challenge Project of China (Grant No. TZ2016002) and the National Key R&D Program of China (Grant No. 2017YFB0702201).

Ab initio study of H/O trapping and clustering on U/Al interface

Wenhong Ouyang(欧阳文泓), Wensheng Lai(赖文生), Zhengjun Zhang(张政军)

Laboratory of Advanced Materials, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China

Received:2018-03-15 Revised:2018-06-22 Online:2018-09-05 Published:2018-09-05
Contact: Wensheng Lai E-mail:wslai@tsinghua.edu.cn
Supported by:
Project supported by Science Challenge Project of China (Grant No. TZ2016002) and the National Key R&D Program of China (Grant No. 2017YFB0702201).

摘要/Abstract

摘要：

Al coating on U surfaces is one of the methods to protect U against environmental corrosion. The behaviors of hydrogen and oxygen impurities near the Al/α-U interface have been studied in the density functional theory framework. It turns out that U vacancies tend to segregate to the interface with segregation energies of around 0.5-0.8 eV. The segregated U vacancy can act as a sink for H and O impurities, which is saturated when filled with 8 H or 6 O atoms, respectively. Moreover, the O impurities tend to stay in the Al layer while the H impurities prefer to diffuse into the U lattice, suggesting that the Al coating can play a significant role against oxidation but not against hydrogenation of U.

关键词: interface, uranium, aluminum, density functional theory

Abstract:

Key words: interface, uranium, aluminum, density functional theory

中图分类号: (Electron states at surfaces and interfaces)

73.20.-r

68.55.Ln (Defects and impurities: doping, implantation, distribution, concentration, etc.) 73.20.Hb (Impurity and defect levels; energy states of adsorbed species)

欧阳文泓, 赖文生, 张政军. Ab initio study of H/O trapping and clustering on U/Al interface[J]. 中国物理B, 2018, 27(9): 97303-097303.

Wenhong Ouyang(欧阳文泓), Wensheng Lai(赖文生), Zhengjun Zhang(张政军). Ab initio study of H/O trapping and clustering on U/Al interface[J]. Chin. Phys. B, 2018, 27(9): 97303-097303.

参考文献 19

[1]	Chang F, Levy M, Jackman B and Nowak W B 1991 Surf. Coatings Technol. 48 31 doi: 10.1016/0257-8972(91)90126-H
[2]	Vest G W 1983 ASM Metall. Technol. Uranium Uranium Alloys Seminar 26 May 1981 Gatlinburg, TN, USA, p. 35
[3]	Kattamis T Z, Chang F and Levy M 1990 Surf. Coatings Technol. 43 390
[4]	John G and Beach C L F 1959 J. ElectroChem. Soc. 106 654 doi: 10.1149/1.2427466
[5]	Lu X C and Wang X L 2003 Mater. Rev. 17 23 (in Chinese)
[6]	Liu K, Luo L, Zhou W, Yang J, Xiao H, Hong Z and Yang H 2013 Appl. Surf. Sci. 270 184 doi: 10.1016/j.apsusc.2012.12.164
[7]	Allenou J, Tougait O, Pasturel M, Iltis X, Charollais F, Anselmet M C and Lemoine P 2011 J. Nucl. Mater. 416 205 doi: 10.1016/j.jnucmat.2011.01.130
[8]	Komar Varela C, Mirandou M, Aricó S, Balart S and Gribaudo L 2009 J. Nucl. Mater. 395 162 doi: 10.1016/j.jnucmat.2009.10.050
[9]	Allenou J, Palancher H, Iltis X, Cornen M, Tougait O, Tucoulou R, Welcomme E, Martin P, Valot C, Charollais F, Anselmet M C and Lemoine P 2010 J. Nucl. Mater. 399 189 doi: 10.1016/j.jnucmat.2010.01.018
[10]	Chen Q Y, Tan S Y, Lai X C and Chen J 2012 Chin. Phys. B 21 087801 doi: 10.1088/1674-1056/21/8/087801
[11]	Zhang H J, Li S N, Zheng J J, Li W D and Wang B T 2017 Chin. Phys. B 26 066104 doi: 10.1088/1674-1056/26/6/066104
[12]	Taylor C D and Lillard R S 2009 Acta Mater. 57 4707 doi: 10.1016/j.actamat.2009.06.055
[13]	Taylor C D 2009 Philos. Mag. 89 465 doi: 10.1080/14786430802665893
[14]	Lund K R, Lynn K G, Weber M H, Macchi C, Somoza A, Juan A and Okuniewski M A 2015 J. Nucl. Mater. 466 343 doi: 10.1016/j.jnucmat.2015.08.014
[15]	Nie J L, Xiao H Y, Gao F and Zu X T 2009 J. Alloys Compd. 476 675 doi: 10.1016/j.jallcom.2008.09.103
[16]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169 doi: 10.1103/PhysRevB.54.11169
[17]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671 doi: 10.1103/PhysRevB.46.6671
[18]	Taylor C D 2008 Phys. Rev. B 77 094119 doi: 10.1103/PhysRevB.77.094119
[19]	Huang G Y and Wirth B D 2012 J. Phys.:Condens. Matter 24 415404 doi: 10.1088/0953-8984/24/41/415404

Ab initio study of H/O trapping and clustering on U/Al interface

Ab initio study of H/O trapping and clustering on U/Al interface

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 19

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability[J]. 中国物理B, 2023, 32(4): 47102-047102.
[2]	Wen-Hong Ouyang(欧阳文泓), Jian-Bo Liu(刘剑波), Wen-Sheng Lai(赖文生),Jia-Hao Li(李家好), and Bai-Xin Liu(柳百新). Atomic simulations of primary irradiation damage in U-Mo-Xe system[J]. 中国物理B, 2023, 32(3): 36101-036101.
[3]	Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). A theoretical study of fragmentation dynamics of water dimer by proton impact[J]. 中国物理B, 2023, 32(3): 33401-033401.
[4]	Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation[J]. 中国物理B, 2023, 32(3): 37102-037102.
[5]	Yuan Liu(刘源), Zhongran Liu(刘中然), Meng Zhang(张蒙), Yanqiu Sun(孙艳秋), He Tian(田鹤), and Yanwu Xie(谢燕武). Superconductivity in epitaxially grown LaVO₃/KTaO₃(111) heterostructures[J]. 中国物理B, 2023, 32(3): 37305-037305.
[6]	Shao-Yong Huo(霍绍勇), Long-Chao Yao(姚龙超), Kuan-Hong Hsieh(谢冠宏), Chun-Ming Fu(符纯明), Shih-Chia Chiu(邱士嘉), Xiao-Chao Gong(龚小超), and Jian Deng(邓健). Tunable topological interface states and resonance states of surface waves based on the shape memory alloy[J]. 中国物理B, 2023, 32(3): 34303-034303.
[7]	Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Ferroelectricity induced by the absorption of water molecules on double helix SnIP[J]. 中国物理B, 2023, 32(3): 37701-037701.
[8]	Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes[J]. 中国物理B, 2023, 32(2): 28201-028201.
[9]	Caixia Zhang(张彩霞), Yaling Li(李雅玲), Beibei Lin(林蓓蓓), Jianlong Tang(唐建龙), Quanzhen Sun(孙全震), Weihao Xie(谢暐昊), Hui Deng(邓辉), Qiao Zheng(郑巧), and Shuying Cheng(程树英). Micro-mechanism study of the effect of Cd-free buffer layers ZnXO (X=Mg/Sn) on the performance of flexible Cu₂ZnSn(S, Se)⁴ solar cell[J]. 中国物理B, 2023, 32(2): 28801-028801.
[10]	Ningjing Yang(杨柠境), Hai Yang(杨海), and Guojun Jin(金国钧). Interface-induced topological phase and doping-modulated bandgap of two-dimensioanl graphene-like networks[J]. 中国物理B, 2023, 32(1): 17201-017201.
[11]	Jing Yue(岳靖), Jian Li(李剑), Wen Zhang(张文), and Zhangxin Chen(陈掌星). The coupled deep neural networks for coupling of the Stokes and Darcy-Forchheimer problems[J]. 中国物理B, 2023, 32(1): 10201-010201.
[12]	Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理). Site selective 5f electronic correlations in β-uranium[J]. 中国物理B, 2023, 32(1): 17101-017101.
[13]	Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse[J]. 中国物理B, 2023, 32(1): 13201-013201.
[14]	Cheng-Yu Huang(黄成玉), Jin-Yan Wang(王金延), Bin Zhang(张斌), Zhen Fu(付振), Fang Liu(刘芳), Mao-Jun Wang(王茂俊), Meng-Jun Li(李梦军), Xin Wang(王鑫), Chen Wang(汪晨), Jia-Yin He(何佳音), and Yan-Dong He(何燕冬). Physical analysis of normally-off ALD Al₂O₃/GaN MOSFET with different substrates using self-terminating thermal oxidation-assisted wet etching technique[J]. 中国物理B, 2022, 31(9): 97401-097401.
[15]	Hao Xiang(向浩), Rui Wang(王锐), Feng-Lin Deng(邓凤麟), and Shao-Feng Wang(王少峰). Core structure and Peierls stress of the 90° dislocation and the 60° dislocation in aluminum investigated by the fully discrete Peierls model[J]. 中国物理B, 2022, 31(8): 86104-086104.