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Local Structure Characterization for Complex Functional Materials

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Advanced Materials Characterization".

Deadline for manuscript submissions: 20 August 2024 | Viewed by 255

Special Issue Editor

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Guest Editor
Neutron Science Division, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37830
Interests: local structure; functional materials; quantum spin liquid; neutron and X-ray scattering; X-ray absorption spectroscopy

Special Issue Information

Dear Colleagues,

This Special Issue aims to provide a platform for community discussion about the recent progress and futuristic perspective of local structure characterization in complex functional materials. The local perspective of the microscopic structure plays a critical role in determining the properties of a wide range of functional materials, e.g., the polarization behavior in ferroelectric materials, ion transportation behavior in energy story materials, coordination chemistry in catalysis materials, and magnetic anisotropy in low-dimensional magnetic systems, among others. Characterization of the local structure of functional materials thus becomes an imperative task in pursuit of better understanding the structure–property link, aiming to provide reliable guidance principles for designing better-performing functional materials. As the exploration space further extends to complex function materials, there emerges an increasing demand for comprehensive characterization of the local structure. Such a comprehensive effort is expected to involve the application of combined experimental characterization, theoretical calculation, and potentially up-to-date machine learning techniques to yield a unique and complete picture of the underlying local structure of complex functional materials.

Dr. Yuanpeng Zhang
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • local structure
  • complex functional materials
  • total scattering
  • comprehensive modeling
  • structure-property link

Published Papers

This special issue is now open for submission, see below for planned papers.

Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: ADvanced DIffraction Environment (ADDIE) on the web
Authors: Yuanpeng Zhang1, Long Yang2, and Matthew G. Tucker*3
1 Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
2 Tongji University, 4800 Caoan Road, Shanghai 201804, China.
3 Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
Abstract: We developed a web-based ADvanced DIffraction Environment (ADDIE) hosted at This platform supports neutron powder diffraction experiments throughout their entire life cycle, encompassing experiment planning, data processing, and analysis. Since online, it has been serving as a handy assistant for the community in planning out the experimental strategy, maximizing the efficiency of beam time utilization, and facilitating the data analysis. Specifically concerning the total scattering technique, the platform provides a comprehensive set of tools concerning processing the experimental data to an absolute scale, which is critical for extracting reliable conclusions from the data modeling. This helps fill the gap between the broader materials science research community and the total scattering technique, enabling and facilitating the research into the structure-property link on the local scale for various types of functional materials, such as those for energy storage, catalysis, and quantum computation. Technically, ADDIE, as a web-based platform, seamlessly integrates instrument configurations and autoreduction runners, establishing a robust and error-proof pipeline for automated data processing. This not only enhances the efficiency of neutron resources utilizing, but also, from futuristic perspective, lays the foundation for a reliable and fully automated data pipeline for powder diffraction at the neutron facilities Spallation Neutron Source (SNS) and High Flux Isotope Reactor (HFIR), at Oak Ridge National Laboratory.
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