氧化钆掺杂氧化铈势函数的综述

材料导报, 2010, 24(19): 1-7.

氧化钆掺杂氧化铈势函数的综述

陈云俊 ^1, , 孙毅 ^2, , 崔志伟 ^3, , 康高英 ^4,

1.哈尔滨工业大学航天科学与力学系,哈尔滨,150001

2.哈尔滨工业大学航天科学与力学系,哈尔滨,150001

3.哈尔滨工业大学航天科学与力学系,哈尔滨,150001

4.哈尔滨工业大学航天科学与力学系,哈尔滨,150001

基金项目: 黑龙江省杰出青年基金资助项目国家自然科学基金(10972066)

关键词：电解质 , 掺杂氧化钆的氧化铈 , 分子动力学模拟 , 势参数

Review of Potential Parameters for Gadolinium Doped Ceria

掺杂氧化钆的氧化铈(GDC)作为电解质被广泛用于固体氧化物燃料电池中.由于实验条件的限制,多采用分子动力学模拟技术研究GDC的相关性能.目前学术界存在几类描述GDC的势函数及对应的参数,但并没有文献对此做过较系统的总结.总结了目前广泛使用的几类参数,详细描述了各类参数的发展历程,分析了各自的优势及使用范围,并根据现有情况对该领域的可能趋势进行了大致的推断.

参考文献

[1]	韩敏芳.固体氧化物燃料电池材料及制备[M].北京:科学出版社,2004:1.
[2]	石井弘毅.图说燃料电池原理与应用[M].北京:科学出版社,2003:1.
[3]	Jane E. Shemilt;Howard M. Williams;Mohan J. Edirisinghe;Julian R.G. Evans;Brian Ralph .FRACTURE TOUGHNESS OF DOPED-CERIA CERAMICS[J].Scripta materialia,1997(8):929-934.
[4]	毛宗强.燃料电池[M].北京:科学出版社,2005:330.
[5]	衣宝廉.燃料电池:原理.技术.应用[M].北京:化学工业出版社,2003:450.
[6]	Atkinson A. .CHEMICALLY-INDUCED STRESSES IN GADOLINIUM-DOPED CERIA SOLID OXIDE FUEL CELL ELECTROLYTES[J].Solid state ionics,1997(3/4):249-258.
[7]	Atkinson A.;Ramos TMGM. .Chemically-induced stresses in ceramic oxygen ion-conducting membranes[J].Solid state ionics,2000(1/4):259-269.
[8]	Atkinson A.;Selcuk A. .Mechanical behaviour of ceramic oxygen ion-conducting membranes[J].Solid state ionics,2000(1/2):59-66.
[9]	Balducci G.;Islam MS.;Kaspar J.;Fornasiero P.;Graziani M. .Reduction process in CeO2-MO and CeO2-M2O3 mixed oxides: A computer simulation study[J].Chemistry of Materials,2003(20):3781-3785.
[10]	Keith L. Duncan;Yanli Wang;Sean R. Bishop .Role of Point Defects in the Physical Properties of Fluorite Oxides[J].Journal of the American Ceramic Society,2006(10):3162-3166.
[11]	Mogensen M.;Tompsett GA.;Sammes NM. .Physical, chemical and electrochemical properties of pure and doped ceria [Review][J].Solid state ionics,2000(1/4):63-94.
[12]	Brinkman H W;Briels W J;Verweij H .Molecular dyna-mics simulations of yttria-stabilized zirconia[J].Chemical Physics Letters,1995,247(4-6):386.
[13]	Arima T;Fukuyo K;Idemitsu K;Inagaki Y .Molecular dynamics simulation of yttria-stabilized zirconia between 300 and 2000 K[J].Journal of Molecular Liquids,2004(1/3):67-73.
[14]	Devanathan R;Weber WJ;Singhal SC;Gale JD .Computer simulation of defects and oxygen transport in yttria-stabilized zirconia[J].Solid state ionics,2006(15/16):1251-1258.
[15]	Hayashi H;Saitou T;Maruyama N;Inaba H;Kawamura K;Mori M .Thermal expansion coefficient of yttria stabilized zirconia for various yttria contents[J].Solid state ionics,2005(5/6):613-619.
[16]	Baudin M.;Hermansson K.;Wojcik M. .Dynamics, structure and energetics of the (111), (011) and (001) surfaces of ceria[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,2000(1/3):51-61.
[17]	Guglielmetti A;Chartier A;van Brutzel L;Crocombette JP;Yasuda K;Meis C;Matsumura S .Atomistic simulation of point defects behavior in ceria[J].Nuclear Instruments and Methods in Physics Research, Section B. Beam Interactions with Materials and Atoms,2008(24):5120-5125.
[18]	Kilner JA. .Fast oxygen transport in acceptor doped oxides[J].Solid state ionics,2000(1/4):13-23.
[19]	Born M;Huang K.Theory of crystal lattices[M].Oxford:Oxford University Press,1954:10.
[20]	Catlow C R A .Point defect and electronic properties of uranium dioxide[J].Proceedings of the Royal Society A:Mathematical,Physical & Engineering Sciences,1976,353:533.
[21]	Gerhardt-Anderson R;Nowick A S .Ionic conductivity of CeO2 with trivalent dopants of different ionic radii[J].Solid State Ionics,1981,5:547.
[22]	Butler V;Catlow C R A;Fender B E F et al.Dopant ion radius and ionic conductivity in cerium dioxide[J].Solid State Ionics,1983,8(02):109.
[23]	Lewis G V;Catlow C R .Potential models for ionic oxides[J].Journal of Physics C:Solid State Physics,1985,18:1149.
[24]	Arima T;Yamasaki S;Inagaki Y et al.Evaluation of thermal conductivity of hypostoichiometric (U,Pu)O2-x solid solution by molecular dynamics simulation at temperatures up to 2000K[J].Journal of Alloys and Compounds,2006,415(1-2):43.
[25]	Yoshihiko Yamamura;Shinji Kawasaki;Sakai H .Molecular dynamics analysis of ionic conduction mechanism in yttria-stabilized zirconia[J].Solid State Ionics,1999,126:181.
[26]	Vyas S;Grimes R W;Gay D H et al.Structure,stability morphology of stoichiometric ceria crystallites[J].Journal of the Chemical Society,Faraday Transactions,1998,94(03):427.
[27]	Minervini L;Zacate M O;Grimes R W .Defect cluster formation in M2O3-doped CeO2[J].Solid State Ionics,1999,116(3-4):339.
[28]	Herschend B;Baudin M;Hermansson K .Oxygen vacancy formation for transient structures on the CeO2(110) surface at 300 and 750 K[J].The Journal of Chemical Physics,2007(23):34706-1-34706-8-0.
[29]	Stanek CR;Tan AHH;Owens SL;Grimes RW .Atomistic simulation of CeO2 surface hydroxylation: implications for glass polishing[J].Journal of Materials Science,2008(12):4157-4162.
[30]	Ye, F;Mori, T;Ou, DR;Cormack, AN;Lewis, RJ;Drennan, J .Simulation of ordering in large defect clusters in gadolinium-doped ceria[J].Solid state ionics,2008(35/36):1962-1967.
[31]	Wei, X;Pan, W;Cheng, LF;Li, B .Atomistic calculation of association energy in doped ceria[J].Solid state ionics,2009(1):13-17.
[32]	Gotte A;Hermansson K;Baudin M .Molecular dynamics simulations of reduced CeO2:Bulk and surfaces[J].Surface Science,2004,552(1-3):273.
[33]	Gotte A;Spangberg D;Hermansson K;Baudin M .Molecular dynamics study of oxygen self-diffusion in reduced CeO2[J].Solid state ionics,2007(25/26):1421-1427.
[34]	Swaminathan, N;Qu, J .Evaluation of thermomechanical properties of non-stoichiometric gadolinium doped ceria using atomistic simulations[J].Modelling and simulation in materials science and engineering,2009(4):045006:1-045006:16.
[35]	Inaba Hideaki;Hayashi Hideko;Kawamura Katsuyuki;Sagawa Rie .Molecular dynamics simulation of gadolinia-doped ceria[J].Solid state ionics,1999(1/4):95-103.
[36]	Hayashi H.;Inaba H.;Kawamura K.;Sagawa R. .Molecular dynamics calculations on ceria-based solid electrolytes with different radius dopants[J].Solid state ionics,2000(3/4):281-290.
[37]	Hayashi H.;Quan CJ.;Inaba H.;Wang SR.;Dokiya M.;Tagawa H.;Kanoh M. .Thermal expansion of Gd-doped ceria and reduced ceria[J].Solid state ionics,2000(3/4):227-233.
[38]	Rey J F Q et al.Lattice parameters of yttria-doped ceria solid electrolytes[J].Journal of the European Ceramic Society,2004,24(06):1287.
[39]	Hong SJ.;Virkar AV. .LATTICE PARAMETERS AND DENSITIES OF RARE-EARTH OXIDE DOPED CERIA ELECTROLYTES[J].Journal of the American Ceramic Society,1995(2):433-439.
[40]	Plimpton S .Fast parallel algorithms for short-range molecular dynamics[J].Journal of Computational Physics,1995,117(01):1.
[41]	Shuo Zhang;Nan-Xian Chen .Lattice inversion for interionic pair potentials[J].The Journal of Chemical Physics,2003(9):3974-3982.
[42]	H. Ohta;A. Iwakawa;K. Eriguchi;K. Ono .An interatomic potential model for molecular dynamics simulation of silicon etching by Br~(+)-containing plasmas[J].Journal of Applied Physics,2008(7):073302-1-073302-8-0.

上一张下一张

计量

下载量()
访问量()

作者相关

文章评分

您的评分：
1

0%
2

0%
3

0%
4

0%
5

0%

材料期刊网

氧化钆掺杂氧化铈势函数的综述

Review of Potential Parameters for Gadolinium Doped Ceria

参考文献