This profile was originally published on the Lincoln Agritech website.
In late 2023 Lincoln Agritech Research Scientist Joseph Nelson received a $360,000 grant from the Marsden Fund to search for new lithium-ion battery compounds, using high-performance computing.
As the move to sustainable electricity accelerates, the world is becoming more dependent on lithium-ion batteries. But the materials needed for those batteries – such as cobalt and nickel – can be rare, environmentally damaging to extract, and subject to fluctuating availability and price because of geopolitical instability.
“We need to sever our dependence on those materials,” says Joseph.
Several research teams around the world are investigating the potential of a few selected compounds, but Joseph is taking a different approach. He’s using high-performance computing to investigate hundreds of thousands of possible compounds.
That computing power comes from NeSI, which offers high-performance computing capability to researchers. This project has so far used 2,287,455 core hours, which is equivalent to 65 laptops running 24 hours a day for a year.
“We’re looking at different relative ratios of these compounds and running programs to predict their crystal structure and stability,” Joseph says.
“Since setting up and starting, I’ve focused largely on the oxide metals. There are already some compounds that show potential.”
While the past year has been about setting up and testing a small number of elements, the data generated will be used to train machine learning so that over the next two years it can search even more quickly and efficiently.
NeSI’s computing power means that very large numbers of possible compounds – hundreds of thousands to millions – can be tested in parallel, rather than having to run the calculations sequentially.
The aim, by the end of the three-year project, is to have a large database of new compounds that are likely to be suitable for battery use.
“The computer simulations have pretty good accuracy,” says Joseph. “So, if a particular compound looks promising in simulations, there’s more than a 90% chance that its properties in real life will turn out to be exactly what the simulations say.”
Do you have an example of how NeSI platforms or support advanced your research? We’re always looking for projects to feature as a case study. Get in touch by emailing support@nesi.org.nz.
