Enabling breakthrough energy materials with advanced microscopy and modelling

Lead Research Organisation: University of Oxford
Department Name: Materials


The aim of this research is to enable future energy materials by improving their performance. This will be done by establishing a novel methodology combining advanced microscopy and modelling to understand how the atomistic behaviour controls their macroscopic properties.

The properties and behaviour of materials are controlled by what is happening at the atomic scale. Understanding this relationship can lead to the optimisation of existing materials and the design of new ones. However, it can be hard to know enough about the structure and bonding at the atomistic level (i.e. the local chemistry) to accurately predict the properties of a material. Recent advances in electron microscopy combined with theoretical developments carried out as part of this research mean that we can now take a step forward in this field and start solving problems involving important functional materials.

Knowing how the local chemistry is related to the macroscopic properties is a crucial part of designing and optimising materials for energy applications. This research focuses on three energy materials systems which have the potential to make an enormous impact on the economy and environment. The first of these involves development of a new transparent conducing oxide (TCO). TCOs are used in flat panel displays, such as smart phones and televisions, and solar cells. The most commonly used TCO contains indium, which has a high supply risk, and the manufacturing process to make it is very energy intensive. Development of a TCO which does not contain indium and is produced by low energy methods is crucial to the sustainability of a variety of technological applications. This work aims to improve the performance of a new TCO material by relating the electrical and optical properties to the local chemistry.

The second material being investigated in this research is catalyst particles for use in fuel cells. Fuel cells are a viable way of making road vehicles which emit fewer greenhouse gases. A reduction in the greenhouse gas emissions (GGEs) from transport is an important part of the UK's plan to reduce GGEs by 2050. The catalyst studied here forms part of the fuel cell which needs optimising before fuel cells can become a mainstream energy technology.

The last material system that this work will investigate is metals containing hydrogen. Metal and metal alloy components used in many engineering applications suffer from devastating failure as a result of hydrogen embrittlement. These include materials used in oil pipelines, nuclear reactors and the components that would be used to make hydrogen fuel a reality. Exactly how this happens is not known but being able to understand where the hydrogen is in the material is a crucial step towards not only understanding the mechanism but guarding against it.

Planned Impact

The outputs of this research will impact more widely than the more obvious academic research implications described in the Academic Beneficiaries section. This wider impact will result via both direct and indirect routes. The direct pathways to impacts are those which have an immediate potential benefit whilst the indirect pathways to impact are those where the link occurs by supporting other areas of science or other activities.

One of the most direct impacts of this research is on myself. It will allow me to develop and take the next step towards an academic career. It will enable me to build my own collaborations, establish a group, gain further experience in guiding and supervising D.Phil. students and expand my outreach skills. The research will also have a direct impact on the DTA student associated with the project. It will allow them to gain a variety of scientific skills including technical skills, such as software development, and more general skills, such as how to give a presentation and critical thinking.

The proposed work will have an impact on the environment, economy and manufacturing.
1. Environmental impact
The UK is committed to reducing greenhouse gas emissions by 2050. Pathways to achieving this target have been identified by the government and include low carbon transport and electricity. They have also pinpointed industry as a sector which will need to reduce emissions. Work on materials system 2 has potential impact on fuel cells which are a viable low carbon transport solution. Work on materials system 3 supports the development of materials for use in clean energy technologies such as nuclear and hydrogen. In addition to this, work on a competitive transparent conducting oxide (TCO) (materials system 1) produced by a low-energy manufacturing route would go towards reducing the environmental impact of that particular industry.

2. Economic and manufacturing impact
Commercialisation of the software developed in this work will have a direct economic impact. Accelrys (www.accelrys.com) already licences CASTEP via European Academic licences and as part of its Materials Studio package. There is excellent potential for licensing the developments of CASTEP proposed in this project, and a statement of support from Accelrys is attached.

The development and improvement of energy materials has an impact on manufacturing and the economy. Via direct (materials system 2) and indirect (materials systems 1 and 3) links to industry, this research is aimed at answering questions of immediate and practical importance. The development of new energy technologies will also diversify and strengthen the UK's energy portfolio. I will also transfer experimental skills in advanced electron microscopy and modelling to researchers in Johnson Matthey in work strand 2.

There will also be an impact on education through outreach and training a new generation of scientists.
1. Outreach
The Department of Materials - Oxford University engages significantly in outreach activities. These activities increase awareness of science and encourage school children to consider scientific careers. In support of this I regularly give talks to secondary school children as part of the departments outreach program and I plan to strengthen my participation in outreach activities, as detailed in the Pathways to Impact document.

2. Training a new generation of scientists
I will take part in teaching undergraduate and training graduate students, which will impact on the individuals directly and have an indirect benefit to the economy by contributing to a scientifically literate workforce. More details of my teaching activities are given in the Pathways to Impact document.


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Hage FS (2018) Nanoscale momentum-resolved vibrational spectroscopy. in Science advances

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Hardcastle TP (2017) Robust theoretical modelling of core ionisation edges for quantitative electron energy loss spectroscopy of B- and N-doped graphene. in Journal of physics. Condensed matter : an Institute of Physics journal

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Nicholls R (2021) Advances in modelling electron energy loss spectra from first principles in Journal of Physics: Materials

Description Vice-Chancellor's Diversity Fund Returning Carers' Scheme
Amount £2,300 (GBP)
Organisation University of Oxford 
Sector Academic/University
Country United Kingdom
Start 04/2016 
End 09/2016
Description Vice-Chancellor's Diversity Fund Returning Carers' Scheme
Amount £4,398 (GBP)
Organisation University of Oxford 
Sector Academic/University
Country United Kingdom
Start 12/2019 
End 12/2020
Title Theory to describe momentum-resolved phonon measurements made in an electron microscope 
Description A theory to simulate and interpret momentum-resolved phonon measurements made inside an electron microscope has been developed. Phonons are collective vibrations of atoms within a material and they tell us about its structure. Phonons can be probed with light, X-Rays, neutrons and electrons. Momentum resolved experiments have been carried out in the past with neutrons and X-rays. The theory developed here extends the formalism used for neutrons and X-Rays and applies it to electrons. 
Type Of Material Improvements to research infrastructure 
Year Produced 2019 
Provided To Others? Yes  
Impact The theory was used to interpret the first momentum-resolved phonon measurements carried out inside an electron microscope. It has been used to interpret spectra from different polymorphs of boron nitride (Science Advances 4 (2018) eaar7495; Phys. Rev. B 99 (2019) 094105). 
Description Collaboration with SuperSTEM on momentum resolved phonon spectroscopy 
Organisation Engineering and Physical Sciences Research Council (EPSRC)
Country United Kingdom 
Sector Public 
PI Contribution Developed the theory, wrote code and ran simulations to interpret the first momentum-resolved phonon experiments carried out in the electron microscope.
Collaborator Contribution The first momentum resolved phonon electron energy loss spectroscopy experiments were carried out by collaborators at SuperSTEM.
Impact This work has resulted in three publications: Microsc. Microanal. 21 (Suppl 3), 2015, 0733; Science Advances 4 (2018) eaar7495; Phys. Rev. B 99 (2019) 094105
Start Year 2014
Description CASTEP Workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact CASTEP Workshops are aimed at scientists who want to use Density Functional Theory in their research. The workshop consists of lectures, demonstrations and practical sessions using the plane-wave pseudopotential code CASTEP. Rebecca Nicholls has given lectures on EELS simulations at the 2016, 2017 and 2018 workshops. The 2018 workshop also included a parallel session on using CASTEP to interpret electron microscopy data (in terms of both images and spectra) and one of Rebecca's DPhil students demonstrated the code he has written to simulate images.
Year(s) Of Engagement Activity 2016,2017,2018,2019
URL http://www.castep.org/CASTEP/Workshops
Description Sixth Form Maths Workshop (Crewe) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact Rebecca Nicholls gave a talk about how she uses maths in her research at the Northwest Science Centre Maths Workshop (Crewe, February 2015). The event, aimed at 6th Form students, highlighted the relevance of Maths in the world around us. It also provided an opportunity for students to discuss applying to university.
Year(s) Of Engagement Activity 2015
Description SuperSTEM Summer School 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact The SuperSTEM Summer School is aimed at postgraduate students, postdocs and academics with a background in electron microscopy and provides a mixture of lectures and hands on microscopy sessions. In both 2014 and 2018 Rebecca Nicholls gave a lecture on EELS simulations, introducing the participants to ways of modelling spectra to aid the interpretation of experimental data.
Year(s) Of Engagement Activity 2014,2018