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.