Challenge
One of the biggest challenges in material
discovery is knowing where to start. Lucideon’s
focus was on producing high entropy ceramics,
novel materials composed of five or more
different types of cations or anions. While such
materials are relatively new to industries, they
are now gaining ground due to their usefulness
in a broad range of application areas.
The production of a high entropy ceramic
requires selecting groups of five or six
elements out of a much larger pool of available
components. Lucideon began with fifteen
possible elements which offered more than
8000 possibilities, highlighting the vast scale of
the materials search space. It is a monumental
task to explore these possibilities and even after
reducing the initial selection to a shortlist the
team were left with over 5000 candidates.
Approach
Through the Bridging for Innovators programme,
Lucideon combined many years of developing
ceramic systems with the STFC Hartree Centre’s
expertise in data science, computational
materials science and atomistic modelling. This
collaboration built upon advanced computer
modelling and data analysis techniques
and began to solve the challenge that comes
with exploring unique materials.
Lucideon used simulation as a compass, to
guide and help pin-point a region of composition
space prior to experimentation. The Hartree
Centre developed an atomistic modelling
methodology in the sweet spot between
precision and scalability that enabled them to
computationally estimate the properties of all
5000+ candidates, which would not have been
possible at higher fidelity without investing
infinite time and budget. After this step,
Lucideon narrowed down the 5000+ candidates
to five that were then synthesized in the lab.
Benefits
The main benefit of this collaboration was the
exploration of unique materials that did not exist
before, supporting the scale-up for a range of
urgent applications across multiple industries
such as the energy sector and aerospace.
One significant technical outcome was that
the Hartree Centre’s computational predictions
were shown to be accurate when compared with
Lucideon’s experimental data, demonstrating the
model’s usefulness in future applications.
Through this project, Lucideon were able
to marry experimental and computational
workflows to de-risk material discovery and
greatly increase the speed of identifying
desirable candidates in a complex and vast
search space, thus accelerating the product
development cycle of novel ceramics.
"Developing new materials to meet emerging needs can take many years, even decades,
to achieve with no guarantee of success. What the B4I programme allowed us to do was
apply our experience at Lucideon in collaboration with experts at the STFC Hartree Centre
leading to a significant reduction in the time it has historically taken to identify attractive
materials for a specific application. The outstanding results demonstrated that it is
possible to develop custom materials with higher confidence and lower risk when the two
groups attack a problem from multiple angles and perspectives."
Richard Padbury
Lucideon
