Data from: Surface energies of elemental crystals

Tran, Richard, University of California, San Diego

Xu, Zihan, University of California, San Diego

Radhakrishnan, Balachandran, University of California, San Diego

Winston, Donald, Lawrence Berkeley National Laboratory

Sun, Wenhao, Massachusetts Institute of Technology

Persson, Kristin A., Lawrence Berkeley National Laboratory

Ong, Shyue Ping, University of California, San Diego

Published Aug 25, 2017 on Dryad. https://doi.org/10.5061/dryad.f2n6f

Cite this dataset

Tran, Richard et al. (2017). Data from: Surface energies of elemental crystals [Dataset]. Dryad. https://doi.org/10.5061/dryad.f2n6f

Abstract

The surface energy is a fundamental property of the different facets of a crystal that is crucial to the understanding of various phenomena like surface segregation, roughening, catalytic activity, and the crystal’s equilibrium shape. Such surface phenomena are especially important at the nanoscale, where the large surface area to volume ratios leads to properties that are significantly different from the bulk. In this work, we present the largest database of the calculated surface energies of elemental crystals to date. This database contains the surface energies of more than 100 polymorphs of about 70 elements, up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. Well-known reconstruction schemes are also accounted for. The database is systematically improvable and has been rigorously validated against previous experimental and computational data where available. We will describe the methodology used in constructing the database, and how it can be accessed for further studies and design of materials.

Usage notes

Surface Energies of Elemental Crystals

This file contains the surface energies and related properties of elemental crystals computed using density functional theory calculations. DFT calculations were performed using Vienna Ab initio Simulation Package (VASP) and analysis performed using Python Materials Genomics (pymatgen) package.

surfaces.json

Inputs/Outputs of each Surface Calculation run in VASP

For the convenience of the readers, we have included the relevant inputs of each surface calculation run using the Vienna Ab intio Simulation Package (VASP). The relevant outputs generated from these calculations have also been included in this file.

surfaces_vasp_details.json