Reverse Monte Carlo applications in disordered systems

MingHui Jiang,SuBo Yu, BenCong Lai, FuXiang Zhang, Dong Ma,T. Martin Dove,Gong Li

SCIENTIA SINICA-PHYSICA MECHANICA & ASTRONOMICA(2023)

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摘要
Crystallography can only provide information about the averageatomicstructureof a crystal.However, the full scatteringmethodcombinedwith the ReverseMonteCarlo(RMC)simulationhas a uniqueadvantageof providingmultipleinformationregardinga crystal,includingthe averageatomicstructure,atomicspacing,bondangles,orientation,anddeformationof the structuralpolyhedronat the localscale.Recently, with the help of the third-generationsynchrotronand spallationneutronsources,the RMCmethodhas undergonerapidexperimentaland theoreticaldevelopment.Additionally, owingto its high-qualitydata,the RMCmethodis widelyused to studythe localfluctuationsand finestructureof disorderedmaterials.This paperintroducesthe RMCmethodin a disorderedsystemby describingits basicprinciplesand analysismethodsand illustratesa seriesof RMCmodelcasesbeneficialfor us to understandthe RMCmethod.Finally, the futuredevelopmentof the RMCmethodis discussed.Recently, China's investmentin researchequipmentfor universitieshas grownexponentially, and we believethat the RMCmethodwith the fourthgenerationofhigh-energylight sourceswill play an importantrole in the design and development of various novel materials
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关键词
RMC, constraint conditions, multi data fitting, pair distribution function, nearest neighbor atom analysis
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