Local Structure and Dynamics in Framework Materials
Lead Research Organisation:
University of Oxford
Department Name: Oxford Chemistry
Abstract
To a large extent, crystallography has trained us to think of the structure of materials in terms of a set of atoms repeated according to a crystallographic unit cell. However, it is often the local deviations from this average, repeating structure that are most strongly implicated in a range of interesting and useful physical phenomena. For example, transverse vibrational motion gives rise to negative thermal expansion in particular framework materials, correlated ferroelectric displacements produce polar nano-regions in relaxor ferroelectrics, and magnetic structure transitions in metal oxides develop from localised spin ordering within the spin-disordered (paramagnetic) matrix of high-temperature phases.As such, the development of techniques capable of probing this local structure and the advancement of our understanding of the relationship between local structure and function are key problems in the physical sciences.The general aim of this proposal is to use a combination of computational and experimental techniques to study how local variations in average structure can produce interesting physical behaviour, with particular emphasis on the physical properties of framework materials: colossal magnetoresistance perovskites, superconducting cuprates, negative thermal expansion materials, magnetic phases (three-dimensionally ordered, low-dimensional systems and spin-liquids) and ultra-flexible framework structures.
Organisations
People |
ORCID iD |
Andrew Goodwin (Principal Investigator) |
Publications
Adamson J
(2014)
Structural investigation of a hydrogen bond order-disorder transition in a polar one-dimensional confined ice.
in Physical chemistry chemical physics : PCCP
Baise M
(2018)
Negative Hydration Expansion in ZrW_{2}O_{8}: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion.
in Physical review letters
Baxter EF
(2016)
A comparison of the amorphization of zeolitic imidazolate frameworks (ZIFs) and aluminosilicate zeolites by ball-milling.
in Dalton transactions (Cambridge, England : 2003)
Beake EO
(2013)
Flexibility of zeolitic imidazolate framework structures studied by neutron total scattering and the reverse Monte Carlo method.
in Journal of physics. Condensed matter : an Institute of Physics journal
Bennett TD
(2010)
Structure and properties of an amorphous metal-organic framework.
in Physical review letters
Bennett TD
(2011)
Thermal amorphization of zeolitic imidazolate frameworks.
in Angewandte Chemie (International ed. in English)
Boström H
(2018)
Recipes for improper ferroelectricity in molecular perovskites
in Nature Communications
Boström HLB
(2021)
Hybrid Perovskites, Metal-Organic Frameworks, and Beyond: Unconventional Degrees of Freedom in Molecular Frameworks.
in Accounts of chemical research
Bueken B
(2016)
A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Cai B
(2011)
Spatial uniformity as a principle for determination of atomistic structural models
in Modelling and Simulation in Materials Science and Engineering
Description | We have established a number of clear links between the properties of functional materials and their local atomic-scale structure. |
Exploitation Route | Our results may eventually impact the design of key functional materials, such as thermoelectrics for waste heat recovery and magnetic materials for data storage. |
Sectors | Chemicals,Electronics,Energy |
Description | Our findings are now being used by Pharmaceutical companies to improve the shelf-life of a range of preparations. |
First Year Of Impact | 2016 |
Sector | Pharmaceuticals and Medical Biotechnology |
Impact Types | Societal |
Description | Leverhulme Trust Research Grant |
Amount | £223,543 (GBP) |
Funding ID | RPG-2015-292 |
Organisation | The Leverhulme Trust |
Sector | Charity/Non Profit |
Country | United Kingdom |
Start | 10/2015 |
End | 01/2019 |
Title | SPINVERT |
Description | Magnetic structure refinement for paramagnets |
Type Of Technology | Software |
Year Produced | 2013 |
Impact | Transformative analysis of magnetic diffuse scattering from international beamlines, including WISH at ISIS, DNS at Jülich, and D7 at the ILL |
URL | http://spinvert.chem.ox.ac.uk/ |