Accelerating Materials Discovery With World’s Largest Database of Elastic Properties

Materials Sciences team of Wei Chen, Maarten de Jong, and Mark Asta - world's largest set of elastic tensor data.

Materials Sciences team of Wei Chen, Maarten de Jong, and Mark Asta (Photo by Roy Kaltschmidt- Berkeley Lab)

A team of Berkeley Lab scientists, including MSE department’s Chair Mark Asta and Ph.D. candidate Maarten de Jong, have published the world’s largest database of the complete elastic properties of inorganic compounds. The data set is expected to be beneficial to materials scientists working on developing new materials where mechanical properties are important(i.e. stiff materials for cars and airplanes). The data is also useful in that the elastic constant can be used to predict some other useful and more complex properties of materials, including thermal conductivity; in fact, in running a large-scale screening of materials, the team has discovered a new thermoelectric material (paper forthcoming). Using the infrastructure of the Materials Project, Berkeley Lab scientists have calculated the complete elastic properties for 1,181 inorganic compounds, adding dozens more every week.

Their research was recently published in a paper titled, ” Charting the complete elastic properties of inorganic crystalline compounds.” in the Nature Publishing Group Journal Scientific Data, with Maarten de Jong as one of the two lead authors.

Read full LBNL news story here.