The Materials Project at Lawrence Berkeley National Laboratory uses supercomputers to calculate the properties of materials based on first-principles quantum-mechanical frameworks. It was launched in 2011 and now includes new simulations of next-generation battery electrodes and liquid organic electrolytes. It has just released its latest batch of new materials that are boosting the development of batteries.
The idea behind the Materials Project is that it can save researchers time by predicting material properties without needing to synthesize the materials first in the lab. It can also suggest new candidate materials that experimentalists had not previously dreamed up. With a user-friendly web interface, users can look up the calculated properties, such as voltage, capacity, band gap, and density, for tens of thousands of materials.
Two sets of data have just been released, covering nearly 1,500 compounds investigated for multivalent intercalation electrodes and more than 21,000 organic molecules relevant for liquid electrolytes. Batteries with multivalent cathodes (which have multiple electrons per mobile ion available for charge transfer) are promising candidates for reducing cost and achieving higher energy density than that available with current lithium-ion technology. The recent release includes two new web apps, the Molecules Explorer and the Redox Flow Battery Dashboard, as well as an add-on to the Battery Explorer web app enabling researchers to work with other ions in addition to lithium.
"As far as the multivalent cathodes, there's nothing similar in the world that exists," said Kristin Persson, co-founder and director of the Lab (pictured above). "To give you an idea, experimentalists are usually able to focus on one of these materials at a time. Using calculations, we've added data on 1,500 different compositions. Not only do we give the data freely, we also give algorithms and software to interpret or search over the data," she said.