Surface energies of elemental crystals
Name
Surface energies.pdf
Size
1.72 MB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Tran, Richard
Xu, Zihan
Radhakrishnan, Balachandran
Winston, Donald
Sun, Wenhao
Persson, Kristin A.
Ong, Shyue Ping
Date Issued
September 2016
Journal
Scientific Data
Publisher
Nature Publishing Group
Citation
Tran, Richard et al. “Surface Energies of Elemental Crystals.” Scientific Data 3 (2016): 160080.
Version
Final published version
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 lead to properties that are significantly different from the bulk. In this work, we present the largest database of calculated surface energies for 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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Terms of Use
Creative Commons Attribution 4.0 International License
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1038/sdata.2016.80
