陶瓷金属界面(无机材料结构和性能)的

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1、ShanghaiInstituteofCeramics,CAS陶瓷/金属界面(无机材料结构和性能)的第一原理研究张文清中国科学院上海硅酸盐研究所e-mail:wqzhang@mail.sic.ac.cn课题的总体进展项目时间:2004.7–2005.9I.陶瓷/金属界面Ag/Al2O3,Au/Al2O3界面的计算已经完成.文章Phys.RevB接受;NiAl/Al2O3界面的计算进展正在进行,但不太顺利.II.热电材料掺杂极限及热电性能的研究热电材料CoSb3中的单掺杂质的掺杂极限-已完成;美国MRS年会邀请报告;PhysRevLetters(修改中).CoSb3中的多掺杂问题

2、-正在进行之中;掺杂后材料(多掺杂系统)的热电性能研究–需要较大的计算量.ShanghaiInstituteofCeramics,CASInterfacesinRealMaterialssecondphasegrainboundaryⅡgrainboundaryⅠInterfacesinrealmaterialsarenormallyverycomplex.AdditivesforceramicsinteringManydifferentgrainboundariesMismatchandmis-orientationSecondphaseformationImpurityse

3、gregationTri-junction……Metal(111)/Al2O3(0001)C.Scheu,G.Dehm,M.Ruhle,Phil.Mag.78,439(1998).AbInitioComputationsforMetal/AluminaInterfacesComputationalMethod-FirstprinciplesdensityfunctionaltheoryKohn-shamequationsolvedfromfirstprinciplesformetal/aluminainterface.Self-consistentsolutionsforele

4、ctronpotentialandelectrondensitydistribution.--Essentialforinterfacewithmixedmetallic-covalent-ionicinteraction!Firstprinciplestechniques:Self-consistentlocalorbital(SCLO)MethodFull-potentiallinearizedaugmentedplanewavemethod(FLAPW)Pseudopotentialmethods–Viennaab-initiosimulationprogram(VASP

5、)Primaryapproximation-electronexchange-correlationtreatedinthelocaldensityapproximation(LDA)orthegeneralizedgradientapproximation(GGA).AbInitioComputationsforMetal/AluminaInterfacesAl2O3bulkStableSurface/InterfaceStoichiometric?Al-termination(Stoichiometric)Al2-terminationO-terminationTopvie

6、woftheAl2O3(0001)surfacePseudopotentialComputationsforMetal/AluminaInterfacesInterfacialStructure:WhenlatticeconstantsmatchAlHOMetalatopoxygensitesasshown.SlidemetaltoAl(H)sitesfordifferentinitialconfiguration.fcc(111)(3x3)/Al2O3(0001)(1x1)TypeIinterfaceTypeIIinterfaceWhenlatticeconstantsd

7、on’tmatch:TwoofthewaysofuniformstraintocommersurationStretchMetalStretchCompressMetalAl2O3Commensuration中国科学院上海硅酸盐研究所Ag/Al2O3andAu/Al2O3InterfacesExperimentalInterfacialStabilityAg/Al2O3Interface:dependonoxygenpartialpressureAu/Al2O3interface:don’t