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- W2034721256 abstract "Wediscusstheconceptofstructuraluniformityasatoolformodelconstruction, and employ the recently proposed reverse Monte Carlo + invariant environment refinement technique (RMC+INVERT) method to create computer models of amorphous materials. We further develop the RMC+INVERT method, and applyittomodelglassyGeO2,byjointlyfittingpartialpair-correlationfunctions rather than the total correlation function as in previous calculations. Then the technique was applied to model water‐ice (a-H2O), for which the uniformity is imposed on the medium range order. For these two cases, we found that imposing spatial uniformity may significantly improve the atomistic model, and the RMC+INVERT method is shown to offer significant advantage over the conventional RMC technique for particular systems. (Some figures in this article are in colour only in the electronic version)" @default.
- W2034721256 created "2016-06-24" @default.
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- W2034721256 date "2011-03-24" @default.
- W2034721256 modified "2023-09-23" @default.
- W2034721256 title "Spatial uniformity as a principle for determination of atomistic structural models" @default.
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- W2034721256 doi "https://doi.org/10.1088/0965-0393/19/3/035010" @default.
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