Atomic Structure of a CeO2 Grain Boundary: The Role of Oxygen Vacancies

被引:179
作者
Hojo, Hajime [1 ]
Mizoguchi, Teruyasu [2 ]
Ohta, Hiromichi [3 ,4 ]
Findlay, Scott D. [1 ]
Shibata, Naoya [1 ,4 ]
Yamamoto, Takahisa [1 ,5 ]
Ikuhara, Yuichi [1 ,5 ,6 ]
机构
[1] Univ Tokyo, Sch Engn, Inst Engn Innovat, Tokyo 1138656, Japan
[2] Univ Tokyo, Inst Ind Sci, Tokyo 1138656, Japan
[3] Nagoya Univ, Grad Sch Engn, Nagoya, Aichi 4648603, Japan
[4] Japan Sci & Technol Agcy, PRESTO, Kawaguchi, Saitama 3320012, Japan
[5] Japan Fine Ceram Ctr, Nanostruct Res Lab, Nagoya, Aichi 4568587, Japan
[6] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan
基金
日本学术振兴会;
关键词
CeO2; grain boundary structure; TEM; HAADF; ABF; oxygen nonstoichiometry; ELECTRICAL-PROPERTIES; SOLUTE SEGREGATION; ENERGY; RESOLUTION; OXIDES; DEFECT; CERIA; CONDUCTIVITY; CHEMISTRY; ELEMENTS;
D O I
10.1021/nl1029336
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Determining both cation and oxygen sublattices of grain boundaries is essential to understand the properties of oxides. Here, with scanning transmission electron microscopy, electron energy-loss spectroscopy, and first-principles calculations, both the Ce and oxygen sublattices of a (210)Sigma 5 CeO2 grain boundary were determined. Oxygen vacancies are shown to play a crucial role in he stable grain boundary structure. This finding paves the way for a comprehensive understanding of grain boundaries through the atomic scale determination of atom and defect locations.
引用
收藏
页码:4668 / 4672
页数:5
相关论文
共 37 条
[1]   Lattice-resolution contrast from a focused coherent electron probe. Part I [J].
Allen, LJ ;
Findlay, SD ;
Oxley, MP ;
Rossouw, CJ .
ULTRAMICROSCOPY, 2003, 96 (01) :47-63
[2]   Modeling of CeO2, Ce2O3, and CeO2-x in the LDA plus U formalism [J].
Andersson, D. A. ;
Simak, S. I. ;
Johansson, B. ;
Abrikosov, I. A. ;
Skorodumova, N. V. .
PHYSICAL REVIEW B, 2007, 75 (03)
[3]   Enhanced ionic conductivity in nanostructured, heavily doped ceria ceramics [J].
Bellino, MG ;
Lamas, DG ;
de Reca, NEW .
ADVANCED FUNCTIONAL MATERIALS, 2006, 16 (01) :107-113
[4]   MIXED OXIDES OF THE TYPE MO2 (FLUORITE)-M2O3 .1. OXYGEN DISSOCIATION PRESSURES AND PHASE RELATIONSHIPS IN THE SYSTEM CEO2-CE2O3 AT HIGH TEMPERATURES [J].
BEVAN, DJM ;
KORDIS, J .
JOURNAL OF INORGANIC & NUCLEAR CHEMISTRY, 1964, 26 (09) :1509-1523
[5]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[6]   Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria [J].
Castleton, C. W. M. ;
Kullgren, J. ;
Hermansson, K. .
JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (24)
[7]   Defect thermodynamics and electrical properties of nanocrystalline oxides: Pure and doped CeO2 [J].
Chiang, YM ;
Lavik, EB ;
Blom, DA .
NANOSTRUCTURED MATERIALS, 1997, 9 (1-8) :633-642
[8]   Defect and transport properties of nanocrystalline CeO2-x [J].
Chiang, YM ;
Lavik, EB ;
Kosacki, I ;
Tuller, HL ;
Ying, JY .
APPLIED PHYSICS LETTERS, 1996, 69 (02) :185-187
[9]   PHASE RETRIEVAL THROUGH FOCUS VARIATION FOR ULTRA-RESOLUTION IN FIELD-EMISSION TRANSMISSION ELECTRON-MICROSCOPY [J].
COENE, W ;
JANSSEN, G ;
DEBEECK, MO ;
VANDYCK, D .
PHYSICAL REVIEW LETTERS, 1992, 69 (26) :3743-3746
[10]   Hybrid functionals applied to rare-earth oxides: The example of ceria [J].
Da Silva, Juarez L. F. ;
Ganduglia-Pirovano, M. Veronica ;
Sauer, Joachim ;
Bayer, Veronika ;
Kresse, Georg .
PHYSICAL REVIEW B, 2007, 75 (04)