Exploring Clean Technology

Materials database unleashes data deluge

Posted by Ian London | August 30, 2016

Forty-plus years ago, when I was attending Met Engineering classes, I couldn’t imagine sitting with a laptop in hand, designing new materials to meet yet unseen performance expectations. Then again, at the time, I couldn’t even imagine a laptop, as back then the department’s magic WANG calculator was bolted down in the engineering lab… hey, it added, subtracted, multiplied and divided!

As recently shared by April Gocha in CeramicsTechToday, “Data defines us these days” but “what good is all that data… without the tools to interpret and make sense of it.”

Materials project logoGocha‘s article prompted a brief look into the recent public release of materials science data from Lawrence Berkeley National Laboratory  (LBNL), complete with user-friendly tools to explore and analyze that data. The data is housed in the Materials Project, a public database of material properties data launched by the US Department of Energy (DOE)’s Office of Science in 2011. The Materials Project is a multi-institution, multi-national effort to compute the properties of all inorganic materials and provide the data and associated analysis algorithms for every material researcher free of charge. The ultimate goal of the initiative is to drastically reduce the time needed to invent new materials by focusing costly and time-consuming experiments on compounds that show the most promise computationally. 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.

LBNL recently released two new sets of data into the database. One set details the properties of 1,500 compounds investigated for electrodes, the other set details 21,000 organic molecules applicable to liquid electrolytes. These tools are in the form of two new web apps, a Molecules Explorer and a Redox Flow Battery Dashboard. The Redox Flow Battery app, for example, allows scientists designing new batteries to examine whether specific molecules not only can meet the technical parameters required for battery performance, but also economic factors that help determine whether the resultant battery would be cost-effective. The Materials Project also expanded its Battery Explorer function to include other ions beyond lithium.

The database now contains information for 66,708 inorganic compounds, 43,690 banstructures, 21,954 molecules, 530,243 nanoporous materials, 2,936 elastic tensors, 941 piezoelectric tensors, 3,628 intercalation electrodes and 16,128 conversion electrodes. The Materials Project also has a host of other applications, including a Structure Predictor and Crystal Toolkit Nanoporous Explorer. And it contains additional resources for scientists, including YouTube tutorials about how to use the database.

The Materials Project has over 4,500 registered users from around the world. Leveraging the Materials Project data and capabilities, users have published papers on lithium battery anodes, rare earth materials and magnetic materials, amongst other applications. The current focus of the Materials Project is to expand the range of predicted properties to mechanical, thermal and surface behavior, as well as to predict never-before-seen materials in the area of clean energy production, harvesting and storage.

materials_project_lo-res

Fully respecting the connection to and sponsorship of the US DOE, supported by the Battery Materials Research (BMR)/Batteries for Advanced Transportation Technologies (BATT) program, the Materials Project has a focus on materials with energy applications, especially the electrode of lithium ion batteries. Lithium-rich composite materials are attracting attention in terms of their promising electrochemical performance as the cathode materials for lithium ion batteries. The lithium-rich composite materials face several challenges – significant capacity loss after the first charge, structural instability, oxygen gas evolution/leakage, etc., etc. – that are delaying the commercialization of a number of these composite materials. The Materials Project databases and tools hope to help better understand the electrochemical behaviours in these composite materials, identify the origins of the issues, and predict the ways to improve the properties for better cathode materials.

The disseminated science from the Materials Project is also supported by the National Science Foundation (NSF), Gillette, Umicore and Bosch.

While advanced materials matter, the ability to collect, store, analyse, design, experiment on paper (actually online) and reduce development times and costs… really Matters.

Until soon… Ian