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1、Trans.NonferrousMet.Soc.China23(2013)180−192First-principlesthermodynamicsofmetal-oxidesurfacesandinterfaces:Acasestudyreview1,21,21,2YongJIANG,Can-huiXU,Guo-qiangLAN1.SchoolofMaterialsScienceandEngineering,CentralSouthUniversity,Changsha410083,China;2.KeyLaboratoryofNonferr
2、ousMaterialsScienceandEngineering,MinistryofEducation,CentralSouthUniversity,Changsha410083,ChinaReceived10November2012;accepted11December2012Abstract:Animportantstepforachievingtheknowledge-baseddesignfreedomonnano-andinterfacialmaterialsisattainedbyelucidatingtherelatedsur
3、faceandinterfacethermodynamicsfromthefirstprinciplessoastoallowengineeringthemicrostructuresfordesiredpropertiesthroughsmartlydesigningfabricationprocessingparameters.ThisisdemonstratedforSnO2nano-particlesurfacesandalsoatechnologicallyimportantAg-SnO2interfacefabricatedbyin
4、-situinternaloxidation.Basedondefectthermodynamics,wefirstmodeledandcalculatedtheequilibriumsurfaceandinterfacestructures,andaswellcorrespondingproperties,asafunctionoftheambienttemperatureandoxygenpartialpressure.Aseriesoffirstprinciplesenergeticscalculationswerethenperform
5、edtoconstructtheequilibriumsurfaceandinterfacephasediagrams,todescribetheenvironmentdependenceofthemicrostructuresandpropertiesofthesurfacesandinterfacesduringfabricationandserviceconditions.Theuseandpotentialapplicationofthesephasediagramsasaprocessdesigntoolweresuggestedan
6、ddiscussed.Keywords:metaloxide;surfacephasediagram;interfacephasediagram;equilibriumcrystalshape;first-principles;thermodynamics[9],tofunctionalthin-filmsandcoatings[10],aswellas1Introductionnanoscaleelectronicdevices[11].MetaloxidesurfacesandinterfaceshaveattractedMetaloxid
7、esshowavastvarietyofproperties,fromconsiderableresearchattentioninrecentyearsnotonlyinsulatorstosemiconductors,toelectronicconductorsorbecauseoftheiruniquepropertiesandmanynovelevensuperconductors.Theapplicationsareequallyapplicationsbutalsobecauseoftheirfundamentaldiverse.E
8、xamplesofrecentapplicationsincludeinterest.Themetaloxidesurfacesarecomplica
