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Surface Energies of Elemental Crystals

Surface Energies of Elemental CrystalsCrystalium web front end to the surface energy and Wulff shape database (http://crystalium.materialsvirtuallab.org).

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Scientific Achievement
Created the world’s largest database of surface energies and Wulff shapes for more than 100 polymorphs of 72 elements crystals.

Significance and Impact
This collaborative effort between the Materials Virtual Lab@UCSD and the Materials Project@LBL provides researchers with instant access to the elemental surface energies and Wulff shapes, which is crucial to the study of surface-driven phenomena and the development of catalysts, fuel cells, rechargeable solid-state batteries, etc.

Research Details

  • Surface energies for more than 100 polymorphs of about 70 elements were computed using DFT for facets with maximum Miller indexes up to 2 and 3 for non-cubic and cubic crystals, resp.
  • Extended Materials Project open software infrastructure, pymatgen and FireWorks, for automation of calculations.
  • Surface energies are rigorously validated against experimental and theoretical literature values.

Tran, R.; Xu, Z.; Radhakrishnan, B.; Winston, D.; Sun, W.; Persson, K. A.; Ong, S. P., Scientific Data, 2016, 3, 160080, doi: 10.1038/sdata.2016.80