Analysis of Polar Nanostructures in High Temperature Relaxor Dielectrics: a Framework for Materials Discovery
Lead Research Organisation:
University of Sheffield
Department Name: Materials Science and Engineering
Abstract
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Organisations
Publications
Anand G
(2018)
Phase stability and distortion in high-entropy oxides
in Acta Materialia
Handley C
(2023)
Understanding the structure-dielectric property relationships of (Ba0.8Ca0.2)TiO3-Bi(Mg0.5Ti0.5)O3 perovskites
in Acta Materialia
Handley C
(2023)
Dynamic tilting in perovskites
in Acta Crystallographica Section A Foundations and Advances
Heath J
(2019)
The Analysis of Impedance Spectra for Core-Shell Microstructures: Why a Multiformalism Approach is Essential
in Advanced Functional Materials
Kumar V
(2018)
Stoichiometry-dependent local instability in MAPbI 3 perovskite materials and devices
in Journal of Materials Chemistry A
Li L
(2021)
Anomalous grain boundary conduction in BiScO3-BaTiO3 high temperature dielectrics
in Acta Materialia
Ward R
(2019)
Using Metadynamics to Obtain the Free Energy Landscape for Cation Diffusion in Functional Ceramics: Dopant Distribution Control in Rare Earth-Doped BaTiO 3
in Advanced Functional Materials
| Description | We have developed methods for sampling the high structural and compositional variation in relaxor type materials. We also have developed methods to check the structural system in relation to experimental characterisation. Analysis of the computational work has now taken place and indicates abnormal mixing properties in the BMT-BCT materials which implies very unique behaviour. This is now been extended into BSC-BT mixes. Additional experimental effort has been added to look at this material and provide electrical characterisation. New simulation methods have been developed to map out the polar response of the materials and identify the formation of potential dipole regions. We have now developed a potential model for the high-temperature relaxor type model which has been tested and appears to match experimental data well. |
| Exploitation Route | Development of new relaxor materials. New simulation approaches to characterise perovskites. Theory of high temperature relaxors to test. |
| Sectors | Digital/Communication/Information Technologies (including Software),Energy |
| Description | This work has led to discussion of potential impacts on the design and consideration of functional devices and helped identify areas for future work. Within the academic field we have developed several key tools that can be used to understand functional materials from an atomic scale - specifically tools to analyse the tilt within cells, the polarisation and the diffusion behaviour which are are key to functionality. |
| First Year Of Impact | 2022 |
| Description | Research Grants |
| Amount | £230,775 (GBP) |
| Funding ID | RPG-2020-007 |
| Organisation | The Leverhulme Trust |
| Sector | Charity/Non Profit |
| Country | United Kingdom |
| Start | |
| End | 05/2023 |
| Description | Festival of the Mind - Materials Space: the electric field |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Public/other audiences |
| Results and Impact | Sheffield University organised event for displaying research from the University. We produced a video showing the working operation of a capacitor that could be engaged with via a VR headset. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://festivalofthemind.group.shef.ac.uk/material-space-the-electric-field/ |
| Description | Presentation at the Centre of Dielectrics and Piezoelectrics |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | Presentation of results to a group of industries who operate in the NSF organised centre of dielectrics and piezoelectrics. |
| Year(s) Of Engagement Activity | 2018 |
| Description | Presentation at the Conference on Electronic and Advanced Materials |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Presentation at scientific conference of results from project. |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://ceramics.org/eam2018 |
| Description | Workshop on Forcefield Development |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Workshop on theory of simulation methods to develop and use atomic forcefields. |
| Year(s) Of Engagement Activity | 2019 |
| URL | https://www.ccp5.ac.uk/node/305 |
| Description | Workshop on multiscale modelling |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Other audiences |
| Results and Impact | Meeting to discuss simulation methods and how to cross length and timescales in simulation. |
| Year(s) Of Engagement Activity | 2019 |