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Nanostructure determination from the pair distribution function: a parametric study of the INVERT approach.

Journal article published in 2013 by Mj Cliffe ORCID, Al Goodwin
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We present a detailed study of the mechanism by which the INVERT method (Cliffe et al 2010 Phys. Rev. Lett. 104 125501) guides structure refinement of disordered materials. We present a number of different possible implementations of the central algorithm and explore the question of algorithm weighting. Our analysis includes quantification of the relative contributions of variance and fit-to-data terms during structure refinement, which leads us to study the roles of density fluctuations and configurational jamming in the RMC fitting process. We present a parametric study of the pair distribution function solution space for C60, a-Si and a-SiO2, which serves to highlight the difficulties faced in developing a transferable weighting scheme.