Controlling structural complexity and dynamics in dicyanometallates
Lead Research Organisation:
University of Oxford
Abstract
Thermoelectric materials transform heat into electricity directly. These materials could revolutionise energy efficiency and solve problems associated with the world's growing energy consumption. Their reliability, scalability and long lifespan offer huge potential. It is their low efficiency that has prevented their widespread use. A good thermoelectric material conducts electricity well but heat poorly. Unfortunately, this combination of properties is rare.
This research aims to further design of thermoelectrics by probing ways of reducing thermal (or heat) conductivity whilst not affecting other properties of the material. This research is therefore concerned with altering the atomic vibrations of a material. Atoms in solids are constantly vibrating. These vibrations are concerted between atoms. Scientists can calculate the energy of the vibration and the associated movement of atoms. Phonons can be measured using different techniques such as shining infrared light or neutrons on a material. Phonons are critical to understand the thermal properties of a material. Properties such as the expansion of a material as it is heated or its thermal conductivity all rely on phonons. Phonons are the heat carriers for solid materials, and disrupting them leads to lower thermal conductivity.
An intuitive way of reducing the thermal conductivity is to introduce defects into the material. Defects are imperfections within the material - this can often be a gap where there should be an atom in the material. Or even an atom of the material in the wrong position. Defects break up the atomic vibrations and can 'scatter' the phonons. Unfortunately, defects also tend to scatter electrons reducing the electrical conductivity of the material. Yet theoretically, one could introduce disorder into a material that can affect the thermal conductivity much more than the electrical conductivity. For this to occur, the disorder must be not be random but correlated. The interplay between disorder and phonons is the subject of this research. This research aims to answer the fundamental question: can one introduce disorder in a systematic manner to affect certain phonons?
Dicyanometallates are used to answer this question. These form large crystals and can have their phonons measured easily using neutrons. They also allow a straightforward mechanism for controllably introducing disorder. The hope is that the research proceeds via an iterative process. The effect of disorder on phonon properties will be measured experimentally. These results will then be used to predict the effects of disorder on phonon properties using computational methods. This has the potential to greatly aid thermoelectric design.
This research falls in the EPSRC Physical Sciences Research Area. Work will be carried out from the Goodwin and Deringer groups.
This research aims to further design of thermoelectrics by probing ways of reducing thermal (or heat) conductivity whilst not affecting other properties of the material. This research is therefore concerned with altering the atomic vibrations of a material. Atoms in solids are constantly vibrating. These vibrations are concerted between atoms. Scientists can calculate the energy of the vibration and the associated movement of atoms. Phonons can be measured using different techniques such as shining infrared light or neutrons on a material. Phonons are critical to understand the thermal properties of a material. Properties such as the expansion of a material as it is heated or its thermal conductivity all rely on phonons. Phonons are the heat carriers for solid materials, and disrupting them leads to lower thermal conductivity.
An intuitive way of reducing the thermal conductivity is to introduce defects into the material. Defects are imperfections within the material - this can often be a gap where there should be an atom in the material. Or even an atom of the material in the wrong position. Defects break up the atomic vibrations and can 'scatter' the phonons. Unfortunately, defects also tend to scatter electrons reducing the electrical conductivity of the material. Yet theoretically, one could introduce disorder into a material that can affect the thermal conductivity much more than the electrical conductivity. For this to occur, the disorder must be not be random but correlated. The interplay between disorder and phonons is the subject of this research. This research aims to answer the fundamental question: can one introduce disorder in a systematic manner to affect certain phonons?
Dicyanometallates are used to answer this question. These form large crystals and can have their phonons measured easily using neutrons. They also allow a straightforward mechanism for controllably introducing disorder. The hope is that the research proceeds via an iterative process. The effect of disorder on phonon properties will be measured experimentally. These results will then be used to predict the effects of disorder on phonon properties using computational methods. This has the potential to greatly aid thermoelectric design.
This research falls in the EPSRC Physical Sciences Research Area. Work will be carried out from the Goodwin and Deringer groups.
Planned Impact
The primary impact of the OxICFM CDT will be the highly-trained world-class scientists that it delivers. This impact will encompass both the short term (during their doctoral studies), the medium term (subsequent employment) and ultimately the longer timescale defined by their future careers and consequent impact on science, engineering and policy in the UK.
The impact of OxICFM students during their doctoral studies will be measured by the culture change in graduate training that the Centre brings about - in working at the interface between inorganic synthesis and manufacturing, and fostering cross-sector industry/academia working practices. By embedding not only from larger companies, but also SMEs, we have developed a training regime that has broader relevance across the sector, and the potential for building bridges by fostering new collaborations spanning enormous diversity in scientific focus and scale. Moreover, at a broader level, OxICFM offers to play a unique role as a major focus (and advocate) for manufacturing engagement with academic inorganic synthetic science in the UK.
From a scientific perspective, OxICFM will be uniquely able to offer a broad training programme incorporating innovative and challenging collaborative projects spanning all aspects of fundamental and applied inorganic synthesis, both molecular and materials based (40+ faculty). These will address key challenges in areas such as energy provision/storage, catalysis, and resource provision/renewal necessary to enhance the capability and durability of UK plc in the medium term. To give some idea of perspective, the output from previous CDTs in Oxford's MPLS Division include two start-up companies and in excess of 30 patents.
It is not only in the industrial and scientific realms that students will have impact during their timeframe of their doctorate. Part of the training programme will be in public engagement: team-based challenges in resource development/training and outreach exercises/implementation will form part of the annual summer school. These in turn will constitute a key part of the impact derived from the CDT by its engagement with the public - both face-to-face and through electronic/web-based media. As the centre matures, our aspiration is that our students - from diverse backgrounds - will act as ambassadors for the programme and promote even higher levels of inclusion from all parts of society.
For our partners, and businesses both large and small in the manufacturing sector, it will be our students who are considered the ultimate output of the OxICFM CDT. Our programme has been shaped by the need of such companies (frequently expressed in preliminary discussions) to recruit doctoral graduates who can apply themselves to a broad spectrum of multi-disciplinary challenges in manufacturing-related synthesis. OxICFM's cohort-based training programme integrates significant industry-led training components and has been designed to deliver a much broader skill set than standard PhD schemes. The current lack of CDT training at the interface of inorganic chemistry and manufacturing (and the relevance of inorganic molecules/materials to numerous industrial sectors) heightens the need for - and the potential impact of - the OxICFM CDT. Our students will represent a tangible and valuable asset to meet the long-term skills demand for scientists to develop new materials and nanotechnology identified in the UK Government's 2013 Foresight report.
In the longer term, the broad and relevant training delivered by OxICFM, and the uniquely wide perspective of the manufacturing sector it will deliver, will allow our graduates to obtain (and thrive in) positions of significant responsibility in industry and in research facilities/institutes. Ultimately we believe that many will go on to be future research leaders, driving innovation and changing research culture, and thereby making a lasting contribution to the UK economy.
The impact of OxICFM students during their doctoral studies will be measured by the culture change in graduate training that the Centre brings about - in working at the interface between inorganic synthesis and manufacturing, and fostering cross-sector industry/academia working practices. By embedding not only from larger companies, but also SMEs, we have developed a training regime that has broader relevance across the sector, and the potential for building bridges by fostering new collaborations spanning enormous diversity in scientific focus and scale. Moreover, at a broader level, OxICFM offers to play a unique role as a major focus (and advocate) for manufacturing engagement with academic inorganic synthetic science in the UK.
From a scientific perspective, OxICFM will be uniquely able to offer a broad training programme incorporating innovative and challenging collaborative projects spanning all aspects of fundamental and applied inorganic synthesis, both molecular and materials based (40+ faculty). These will address key challenges in areas such as energy provision/storage, catalysis, and resource provision/renewal necessary to enhance the capability and durability of UK plc in the medium term. To give some idea of perspective, the output from previous CDTs in Oxford's MPLS Division include two start-up companies and in excess of 30 patents.
It is not only in the industrial and scientific realms that students will have impact during their timeframe of their doctorate. Part of the training programme will be in public engagement: team-based challenges in resource development/training and outreach exercises/implementation will form part of the annual summer school. These in turn will constitute a key part of the impact derived from the CDT by its engagement with the public - both face-to-face and through electronic/web-based media. As the centre matures, our aspiration is that our students - from diverse backgrounds - will act as ambassadors for the programme and promote even higher levels of inclusion from all parts of society.
For our partners, and businesses both large and small in the manufacturing sector, it will be our students who are considered the ultimate output of the OxICFM CDT. Our programme has been shaped by the need of such companies (frequently expressed in preliminary discussions) to recruit doctoral graduates who can apply themselves to a broad spectrum of multi-disciplinary challenges in manufacturing-related synthesis. OxICFM's cohort-based training programme integrates significant industry-led training components and has been designed to deliver a much broader skill set than standard PhD schemes. The current lack of CDT training at the interface of inorganic chemistry and manufacturing (and the relevance of inorganic molecules/materials to numerous industrial sectors) heightens the need for - and the potential impact of - the OxICFM CDT. Our students will represent a tangible and valuable asset to meet the long-term skills demand for scientists to develop new materials and nanotechnology identified in the UK Government's 2013 Foresight report.
In the longer term, the broad and relevant training delivered by OxICFM, and the uniquely wide perspective of the manufacturing sector it will deliver, will allow our graduates to obtain (and thrive in) positions of significant responsibility in industry and in research facilities/institutes. Ultimately we believe that many will go on to be future research leaders, driving innovation and changing research culture, and thereby making a lasting contribution to the UK economy.
Organisations
People |
ORCID iD |
Andrew Goodwin (Primary Supervisor) | |
Quentin Gueroult (Student) |
Studentship Projects
Project Reference | Relationship | Related To | Start | End | Student Name |
---|---|---|---|---|---|
EP/S023828/1 | 31/03/2019 | 29/09/2027 | |||
2580987 | Studentship | EP/S023828/1 | 30/09/2021 | 31/12/2025 | Quentin Gueroult |