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. Design Type(s) database creation objective Measurement Type(s) surface energy Technology Type(s) solid-state physics Factor Type(s) Design Type(s) database creation objective Measurement Type(s) surface energy Technology Type(s) solid-state physics Factor Type(s) Machine-accessible metadata file describing the reported data (ISA-Tab format)
Surface energies of elemental crystals
Richard Tran,Zihan Xu,Balachandran Radhakrishnan,Donny Winston,Wenhao Sun,K. Persson,S. Ong
Published 2016 in Scientific Data
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- Publication year
2016
- Venue
Scientific Data
- Publication date
2016-09-01
- Fields of study
Medicine, Materials Science
- Identifiers
- External record
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Semantic Scholar, PubMed
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