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1、Availableonlineatwww.sciencedirect.comPowderTechnology182(2008)42–50www.elsevier.com/locate/powtecMonteCarlosimulationofnano-particlesinteringaa,⁎bFulianQiu,TerryA.Egerton,IanL.CooperaSchoolofChemicalEngineeringandAdvancedMaterials,UniversityofNewcastleupo
2、nTyne,NE17RU,UKbSchoolofNaturalSciences,UniversityofNewcastleuponTyne,NE17RU,UKAvailableonline13May2007AbstractThispaperusesamulti-statePottsmodeltosimulatethesinteringofnano-particlesbyboundarymigrationandevaporation–condensation.Thevariablesinthissimulat
3、ionarethereducedtemperature,anext-nearestneighbourweightingandtheratioofinterfacialtosurfaceenergy.Theeffectoftheseparametersonsimulationofsinteringoftwoandthree-particleclustersissystematicallyexploredasabasisforthestudyofmorecomplexaggregates.©2007Elsevi
4、erB.V.Allrightsreserved.Keywords:Nano-particlesintering;MonteCarlosimulation;Pottsmodel1.IntroductionOxideincludesboththegasphaseoxidationorUF6toUOF2andthesubsequentreductionoftheoxyfluoridetoformThispaperreportsonestageinaprojectwhoseultimateaimUraniumOxi
5、de[4].Inalloftheseprocessesnano-particlesistomodelthewayinwhichnetworksofparticles(formedgrowtoformalargercrystal.Thusduringtheproductionofduringeitherthegas-phaseproductionofpowdersorbyalumina,titaniaorzirconia,crystalliteswhichareinitiallyprecipitationof
6、particlesfromsolution)growtoformasmallerpresentasanextendednetworkaregrownbycalcinationtonumberoflargerparticles.WedemonstratetheuseofMonteformlargercrystalswhichmaybeseparatedfromadjoiningCarlosimulationsinvolvingaMetropolisalgorithmtosimulatecrystalsbymi
7、lling.Forthespecificexampleoftheanataseparticlegrowth.Although,attheendofthepaperweformofTiO2pigment,whichismanufacturedonlybythedemonstratebrieflythegrowthofmulti-particleflocculates,precipitation/calcinationroute,theinitiallyprecipitatedanatasethispaperf
8、ocusesonthesinteringoftwo-particleandthree-crystallitesarelessthan10nminsizeandaregrownbyparticleclustersbecausethisallowsthesensitivityoftheresultscalcinationtoasizeofmorethan100nm.i.e.eachproducttothechoice
