Surface energies of elemental crystals
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,...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | en_US |
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Nature Publishing Group
2017
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| Online Access: | http://hdl.handle.net/1721.1/106595 https://orcid.org/0000-0002-8416-455X |
| _version_ | 1826217358975303680 |
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| author | Tran, Richard Xu, Zihan Radhakrishnan, Balachandran Winston, Donald Sun, Wenhao Persson, Kristin A. Ong, Shyue Ping |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Tran, Richard Xu, Zihan Radhakrishnan, Balachandran Winston, Donald Sun, Wenhao Persson, Kristin A. Ong, Shyue Ping |
| author_sort | Tran, Richard |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T17:02:24Z |
| format | Article |
| id | mit-1721.1/106595 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T17:02:24Z |
| publishDate | 2017 |
| publisher | Nature Publishing Group |
| record_format | dspace |
| spelling | mit-1721.1/1065952022-10-03T09:58:47Z Surface energies of elemental crystals Tran, Richard Xu, Zihan Radhakrishnan, Balachandran Winston, Donald Sun, Wenhao Persson, Kristin A. Ong, Shyue Ping Massachusetts Institute of Technology. Department of Materials Science and Engineering Sun, Wenhao 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. United States. Dept. of Energy. Office of Basic Energy Sciences (Grant EDCBEE) 2017-01-24T15:57:43Z 2017-01-24T15:57:43Z 2016-09 2016-06 Article http://purl.org/eprint/type/JournalArticle 2052-4463 http://hdl.handle.net/1721.1/106595 Tran, Richard et al. “Surface Energies of Elemental Crystals.” Scientific Data 3 (2016): 160080. https://orcid.org/0000-0002-8416-455X en_US http://dx.doi.org/10.1038/sdata.2016.80 Scientific Data Creative Commons Attribution 4.0 International License http://creativecommons.org/licenses/by/4.0/ application/pdf Nature Publishing Group Nature |
| spellingShingle | Tran, Richard Xu, Zihan Radhakrishnan, Balachandran Winston, Donald Sun, Wenhao Persson, Kristin A. Ong, Shyue Ping Surface energies of elemental crystals |
| title | Surface energies of elemental crystals |
| title_full | Surface energies of elemental crystals |
| title_fullStr | Surface energies of elemental crystals |
| title_full_unstemmed | Surface energies of elemental crystals |
| title_short | Surface energies of elemental crystals |
| title_sort | surface energies of elemental crystals |
| url | http://hdl.handle.net/1721.1/106595 https://orcid.org/0000-0002-8416-455X |
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