Extracting nanoscale structures from experimental and synthetic data with reverse Monte Carlo

Peter Ellersdorfer, Timothy C. Petersen, George Opletal, Nicholas M. Bedford

Research output: Contribution to journalArticleResearchpeer-review

1 Citation (Scopus)

Abstract

Solving the synthesis–structure–properties problem is a central underlying theme across materials science. Deriving clear connections from structure to either synthesis or properties is especially arduous for amorphous and nanoscale materials, as their inherently limited long-range order prevents the correct implementation of established structure determination methods, such as x-ray absorption and x-ray diffraction. In this perspective, we highlight approaches used to tackle issues with correctly determining structure in nanoscale and amorphous materials from both the computational and experimental communities using reverse Monte Carlo and associated modelling techniques, with an emphasis placed on both advances and current deficiencies in the field. We conclude with a brief discussion on future approaches, where we cover new experimental techniques for obtaining multi-body correlation functions that provide addition structural detail often missing from traditional two-body structure functions derived from x-ray absorption and x-ray diffraction techniques.

Original languageEnglish
Article number022502
Number of pages7
JournalNano Futures
Volume5
Issue number2
DOIs
Publication statusPublished - 22 Jun 2021

Keywords

  • Amorphous materials
  • Atomic-scale structure
  • Nanomaterials
  • Reverse Monte Carlo

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