Structure determination of disordered materials from diffraction data

TL;DR

This paper introduces a method that uses spectroscopic data as constraints to improve atomic structure models of disordered materials derived from pair distribution function data, enhancing accuracy without prior assumptions.

Contribution

It presents a novel approach combining spectroscopic information with PDF data to refine structures of disordered materials, applicable across various system types.

Findings

Significantly improved atomistic models for disordered systems

Effective use of spectroscopic constraints in structure refinement

Potential for a generalized structure solution methodology

Abstract

We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or amorphous materials from pair distribution function (PDF) data. We illustrate the effectiveness of this approach for three paradigmatic disordered systems: molecular C60, a-Si, and a-SiO2 . Much improved atomistic models are attained in each case without any a-priori assumptions regarding coordination number or local geometry. We propose that this approach may form the basis for a generalised methodology for structure "solution" from PDF data applicable to network, nanostructured and molecular systems alike.