Grain Boundary Database


We are pleased to announce the release of the Grain Boundary Database (GBDB) together with the associated publication in Acta Materialia! The GBDB is the largest database of DFT-computed grain boundary properties to date, encompassing 327 GBs of 58 elemental metals. To construct the GBDB, we developed a novel scaled-structural template approach for GB calculations, which reduces the computational cost of converging GB structures by a factor of ~ 3–6. The grain boundary energies and work of separation have been rigorously validated against previous experimental and computational data.

You can check out the GBDB at Crystalium@Materials Virtual Lab or the Materials Project.