We design materials with theories, computations and data.
We recently collaborated with Prof. Philip Nash's group to investigate the formation enthalpies of a series of Ni2YZ Heusler compounds. This paper includes one of the most comprehensive experimental formation enthalpy data of the Ni2YZ Heusler family. The experimental data offer a rare opportunity to evaluate the DFT accuracy for these important compounds.
Please check out Prof Nash's website, which gives open access to a database of experimental formation enthalpies for tens of hundreds of compounds.
As another strong testimony of the power of high-throughput calculations, the Materials Project just released the world's largest database of piezoelectric properties for hundreds of compounds. Our paper on Scientific Data describes the details of the dataset, but the importance of the data is far beyond the technical details: We might be able to discover materials with outstanding piezoelectric properties from this growing database.
See the report from the Berkeley Lab News Center:
✐ Computing a textbook of crystal physics: Berkeley lab scientists publish world's largest database of piezoelectric properties, Berkeley Lab News Center
Please also check out our earlier paper on the world's largest database of elastic tensors:
✐ Accelerating materials discovery with world's largest database of elastic properties: Berkeley lab scientists increase by almost ten-fold the data previously available