钒渣熔融结构与性质的分子动力学模拟研究_ABSTRACT_4_8

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1、ABSTRACTThevanadium-titaniummagneticironoreisthemainresourcecontainingvanadiumwhichisextractedasby-productofiron.Thevanadium-titaniummagneticironoreisreducedinblastfurnaceandthevanadiuminhotmetalisoxidedintoslagcontainingvanadium.Thequalityofslagcontainingvanadiumisve

2、ryimportantfordownstreamprocess.ThusthemicrostructureofslagcontainingvanadiumindifferenttemperatureandeffectbyadditionSiO2,Fe2O3andTiO2arestudiedinthiswork.ThefollowingmoltenslagssystemcontainingvanadiumarestudiedbyMolecularDynamicsSimulation,FeO-V2O3、FeO-V2O3.Fe2O3、F

3、eO-V2O3.SiO2、FeO-V2O3.TiO2.Thepaircorrelationfunction(PCF),coordinatenumber(CN)andangledistributionareobtained.TheX-raydiffraction(XRD)analysisiscarriedouttoverifythesimulatedresults.Theionicdiffusioncoefficientsindifferentmoltensystemcontainingvanadiumareobtainedtoan

4、alyzerelativedynamicalproperties.Thefollowingareresearchresults:①TheFe-Obondlengthisbetween2.05~2.15ǺandV-Obondlengthis2.10~2.15ǺinFeO-V2O3systemat1673K.TheFe-OandV-Obondlengthis2.01Ǻand2.04ǺrespevtivelyinXRD.Themainphaseisnormalvanadium-ironspinelFeV2O4.Withdecreasin

5、gtemperature,theonsetandsecondpeakappearinvariousionicpaircorrelationfunction.Itisindicatedthatfurtherorderedmicrostructureisformed.②TheFe-Obondlengthisbetween1.90~1.95Ǻ,V-Obondlengthis2.00~2.05Ǻ3+andFe-Obondlengthis1.87~2.01ǺinFeO-V2O3.Fe2O3systemat1673K.TheFe-O,3+V-

6、OandFe-Obondlengthis2.01Ǻ,2.04Ǻand2.02ǺrespevtivelyinXRD.Themainphaseisreversevanadium-ironspinelFe2VO4.TheionicdiffusioncoefficientsofFedecreasewithadditionofFe2O3,whilediffusioncoefficientsofVincreasewithadditionofFe2O3.③TheFe-Obondlengthisbetween1.90~1.95Ǻ,V-Obondl

7、engthis2.00~2.10ǺandSi-Obondlengthis1.60~1.70ǺinFeO-V2O3.SiO2systemat1673K.TheFe-O,V-OandSi-Obondlengthis2.01Ǻ,2.04Ǻand1.60ǺrespevtivelyinXRD.Themainphaseisnormalvanadium-ironspinelFeV2O4andFe2SiO4.TheionicdiffusioncoefficientsofFe,VandOincreasewithadditionofSiO2.④The

8、Fe-Obondlengthisbetween1.90~2.10Ǻ,V-Obondlengthis1.90~2.20ǺandTi-Obondlengthis1.85~1.95ǺinFeO-V2O3-TiO2systemat1673K.TheFe-O