科研之友
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摘要
A new sampling method for reverse Monte Carlo (RMC) modeling has been developed to constitute a reasonable structural model with insufficient experimental data. Another merit of this method is its very low computational cost because the algorithm uses only the three nearest atomic coordinations in moving a selected atom. In order to test the method, RMC modeling with this algorithm was carried out for the scattering data of NaCl melts. The partial pair distribution functions obtained by the RMC modeling had no spikes or atomic aggregation in the cutoff distance region and agreed well with experimental data.
- 出版日期2013-11-13
