Work

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

Year: 2013

Type: article

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.

Source: Journal of Physics Condensed Matter

DOI: 10.1088/0953-8984/25/45/454218

Authors: Matthew J Cliffe, Andrew L Goodwin

Institution: University of Oxford

Language: English

Topic: X-ray Diffraction in Crystallography

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: Engineering and Physical Sciences Research Council

Awards: G534468107, G6792547041