Grain boundary calculations

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The structure and energy of grain boundaries (GB) are essential for predicting the properties of polycrystalline materials.

In this work, we present the largest collection of DFT-computed grain boundary properties to date. The collection currently encompasses 316 grain boundaries of 55 elemental metals, including 10 common twist or symmetric tilt grain boundaries for cubic systems and the Σ7 21.79°/[0001] twist GB for hcp systems. In particular, we demonstrate a novel scaled-structural template approach for high-throughput GB calculations, which reduces the computational cost of converging GB structures by a factor of 3x to 6x. The DFT grain boundary energies and work of separation are rigorously validated against previous experimental and computational data.

The manuscript detailing our methodology has been submitted (July 2019), and this documentation is in development. Please contact Hui Zheng <[email protected]> if you have any questions about the data posted in the meantime.


  1. Hui Zheng
  2. Donny Winston