Reverse Monte Carlo Modeling of Local Structure Using Short-Range and Medium-Range Order Parameters(Condensed matter: structure and mechanical and thermal properties)

概要

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An expansion of a pair-correlation function is introduced to express medium-rage order (MRO). The approximated correlation function is extended from conventional short-range order (SRO) parameters. SRO parameters are obtained by the conditional average of a pair-correlation function. It is demonstrated that the model can reconstruct SRO and MRO of atomic arrangements from an initial random state by Monte Carlo (MC) method. MRO parameters control cluster formations such as heterogeneous microstructures. On an approach of atomic pair and triplet-interactions, approximated many-body interactions are estimated in the simulations. Moreover, the MC simulations are applied to ordering process on cooling in Ag_χTiS_2 regarded as a typical two-dimensional material. Furthermore, cluster developments are visualized by the reverse MC method.
社団法人日本物理学会の論文
2007-09-15