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OutlineIntroductionTwomethodtochecktheresultsofmodelingComparisonbetweenthecalculatedandmeasureddatainliteratureisthemostusuallyemployedtest(exampleoneonSrZrO3)thebestwayistocoupleinteractiveexperimentationandmodeling(exampletwoonKBr-TbBr3)TwoexamplewereusedtoillustratethesestwomethodsStructurebehaviorandthermodynamicpropertiesofSrZrO3KBr-TbBr3PhasediagramandthedecompositionofK3TbBr6Example1:structuralbehaviorandthermodynamicpropertiesofSrZrO3Howtoidentifyandresolvetheinconsistencybetweenvariouskindsofexperimentaldata?Basictool:thermodynamicmodelingcomplementaryexperimentationExperimentaldataevaluationandthermodynamicmodelingThermodynamicdataandstructuralinformationevaluation,thustwooptimizationprocedurewereadoptedOneoptimizationprocedure:don’tconsiderstructuretransformationThermodynamicmodelingofSrZrO3:GSrZrO3=a1+b1·T+c1·T·lnT+d1·T2+e1·T–1(1)Secondoptimizationprocedure:considerstructuretransformation,ThermodynamicmodelingofSrZrO3:similarequationas(1)todescribeorthorhombicSrZrO3pGSrZrO3=oGSrZrO3+ΔH1-T·ΔS1(2)tGSrZrO3=pGSrZrO3+ΔH2-T·ΔS2(3)cGSrZrO3=tGSrZrO3+ΔH3-T·ΔS3(4)ΔH1,ΔS1,ΔH2,ΔS2,ΔH3,ΔS3arethecorrespondingenthalpiesandentropiesofthetransformationsComparisonbetweenExperimentaldataandThermodynamiccalculationPreparethesamplesSolidreactiontoprepareSrZrO3:SrCO3+ZrO2Heat-treatedat1150,1000,8500CAirquenchedorfurnace-cooledXRDdeterminationXRDcurve:samplequenchedfrom11500Candfurnace-cooledtoroomtemperatureshowthecubicandorthorhombicstructure,respectively.XRDcurveresultsillustrate:negativethepseudo-cubicSrZrO3inroomtemperature,confirmthestructuretransformationit’squitedifficulttoobtainthetetragonalSrZrO3duetotheimpurity,minordeparturesfromnominalstoichiometryConclusionsExample2:KBr-TbBr3systemMeasuredthermodynamicdatabyL.RycerzandM.Gaune-EscardHeatcapacityofK3TbBr6:thermaleffectatabout691and983KEnthalpyofmixingofliquidat1113K:theminimumlocatedatabout0.3KBrsuggestedtheexistenceofTbBr6-3ThermodynamicmodelingofKBr-TbBr3systemThermodynamiccalculat
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