简介：Thenucleationoforderedphasewassimulatedbasedonmicroscopicdiffusionequationandtheassumptionsoftheclassicalnucleationtheorywereexamined.Thequantitativecalculationsofinterfacethicknessevolutionwereaccomplishedforthefirsttime.Itwasfoundthattheinterfacesbetweenorderedphaseanddisorderedmatrixwerediffuse.Theinterfacethicknessdecreasedwithtime,fromtheinitial1.2nmtoanequilibriumvalue0.6nm.Theratiosoftheradiusoforderedparticlesandtheinterfacethicknessmonotonouslyincreased,buttheywereofthesameorderofmagnitudeallthetime.Thesharpinterfaceassumptionshouldnotbeadoptedinthisstage.FortheAl-10%Li(atomfraction)alloyagedat192℃,theassumptionsoftheclassicalnucleationtheorydisagreedwiththefacts.Thephasetransformationfollowedthenon-classicalnucleationmechanismandtheapplicablescopeoftheclassicalnucleationshouldbeconfined.

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简介：Basedonclustervariationmethod(CVM)andnaturaliterationmethod(NIM),order-disorderphasetransitionintheintercalationcompoundsM1/2TiS2issimulatedbycomputer.Thefavorableconditions,underwhich3a0×a0superstructureisformed,aregiven,andtheresultsareingoodagreementwiththeexperimentsandtheoreticalcalculations.TherelationshipbetweencriticaltemperatureandM-ion-vacancyinteractionparameterislinear.