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Title: Surface energies of elemental crystals

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. Here, 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.

Authors:
 [1];  [1];  [1];  [2];  [3];  [4];  [1]
  1. Univ. of California, San Diego, CA (United States). Dept. of NanoEngineering
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1474965
Grant/Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 3; Related Information: © The Author(s) 2016.; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; 96 KNOWLEDGE MANAGEMENT AND PRESERVATION

Citation Formats

Tran, Richard, Xu, Zihan, Radhakrishnan, Balachandran, Winston, Donald, Sun, Wenhao, Persson, Kristin A., and Ong, Shyue Ping. Surface energies of elemental crystals. United States: N. p., 2016. Web. doi:10.1038/sdata.2016.80.
Tran, Richard, Xu, Zihan, Radhakrishnan, Balachandran, Winston, Donald, Sun, Wenhao, Persson, Kristin A., & Ong, Shyue Ping. Surface energies of elemental crystals. United States. doi:10.1038/sdata.2016.80.
Tran, Richard, Xu, Zihan, Radhakrishnan, Balachandran, Winston, Donald, Sun, Wenhao, Persson, Kristin A., and Ong, Shyue Ping. Tue . "Surface energies of elemental crystals". United States. doi:10.1038/sdata.2016.80. https://www.osti.gov/servlets/purl/1474965.
@article{osti_1474965,
title = {Surface energies of elemental crystals},
author = {Tran, Richard and Xu, Zihan and Radhakrishnan, Balachandran and Winston, Donald and Sun, Wenhao and Persson, Kristin A. and Ong, Shyue Ping},
abstractNote = {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. Here, 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.},
doi = {10.1038/sdata.2016.80},
journal = {Scientific Data},
number = ,
volume = 3,
place = {United States},
year = {Tue Sep 13 00:00:00 EDT 2016},
month = {Tue Sep 13 00:00:00 EDT 2016}
}

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Cited by: 69 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Block-iterative frequency-domain methods for Maxwell's equations in a planewave basis
journal, January 2001

  • Johnson, Steven; Joannopoulos, John
  • Optics Express, Vol. 8, Issue 3, p. 173-190
  • DOI: 10.1364/OE.8.000173

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Towards the computational design of solid catalysts
journal, April 2009

  • N�rskov, J.; Bligaard, T.; Rossmeisl, J.
  • Nature Chemistry, Vol. 1, Issue 1, p. 37-46
  • DOI: 10.1038/nchem.121