Surface energies of elemental crystals

Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran; Winston, Donald; Sun, Wenhao; Persson, Kristin A.; Ong, Shyue Ping

doi:10.1038/sdata.2016.80

Title: Surface energies of elemental crystals

Journal Article · Tue Sep 13 00:00:00 EDT 2016 · Scientific Data

DOI:https://doi.org/10.1038/sdata.2016.80· OSTI ID:1474965

Tran, Richard ^[1]; Xu, Zihan ^[1]; Radhakrishnan, Balachandran ^[1]; Winston, Donald ^[2]; Sun, Wenhao ^[3]; Persson, Kristin A. ^[4]; Ong, Shyue Ping ^[1]

Univ. of California, San Diego, CA (United States). Dept. of NanoEngineering
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
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

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; EDCBEE

OSTI ID:: 1474965

Journal Information:: Scientific Data, Vol. 3; Related Information: © The Author(s) 2016.; ISSN 2052-4463

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 525 works

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Shape regulation of high-index facet nanoparticles by dealloying Huang, Liliang; Liu, Mohan; Lin, Haixin Science, Vol. 365, Issue 6458 https://doi.org/10.1126/science.aax5843	journal	September 2019
Theoretical Analysis of the Galvanic Corrosion Behavior of Mg-Ge Binary Alloy Luo, Zhe; Xu, Jialiang; Wang, Yaowei Journal of The Electrochemical Society, Vol. 166, Issue 13 https://doi.org/10.1149/2.1061913jes	journal	January 2019
The importance of design in nanoarchitectonics: multifractality in MACE silicon nanowires Carapezzi, Stefania; Cavallini, Anna Beilstein Journal of Nanotechnology, Vol. 10 https://doi.org/10.3762/bjnano.10.204	journal	January 2019
Data from: Surface energies of elemental crystals Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran Dryad https://doi.org/10.5061/dryad.f2n6f	dataset	January 2017
Anomalous diffusion along metal/ceramic interfaces Kumar, Aakash; Barda, Hagit; Klinger, Leonid Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07724-7	journal	December 2018
Designing interfaces in energy materials applications with first-principles calculations Butler, Keith T.; Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0160-9	journal	February 2019
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A thermodynamic model of contact angle hysteresis Makkonen, Lasse The Journal of Chemical Physics, Vol. 147, Issue 6 https://doi.org/10.1063/1.4996912	journal	August 2017
Grand canonical simulations of electrochemical interfaces in implicit solvation models Hörmann, Nicolas G.; Andreussi, Oliviero; Marzari, Nicola The Journal of Chemical Physics, Vol. 150, Issue 4 https://doi.org/10.1063/1.5054580	journal	January 2019
Step-flow growth in homoepitaxy of β -Ga ₂ O ₃ (100)—The influence of the miscut direction and faceting Schewski, R.; Lion, K.; Fiedler, A. APL Materials, Vol. 7, Issue 2 https://doi.org/10.1063/1.5054943	journal	February 2019
Nobler than the Noblest: Noncubic Gold Microcrystallites Mettela, Gangaiah; Kouser, Summayya; Sow, Chaitali Angewandte Chemie, Vol. 130, Issue 29 https://doi.org/10.1002/ange.201804541	journal	June 2018
Implicit self-consistent electrolyte model in plane-wave density-functional theory Mathew, Kiran; Kolluru, V. S. Chaitanya; Mula, Srinidhi The Journal of Chemical Physics, Vol. 151, Issue 23 https://doi.org/10.1063/1.5132354	journal	December 2019
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Accurate Force Field for Molybdenum by Machine Learning Large Materials Data Chen, Chi; Deng, Zhi; Tran, Richard arXiv https://doi.org/10.48550/arxiv.1706.09122	text	January 2017
Work function and surface stability of tungsten-based thermionic electron emission cathodes Jacobs, Ryan; Morgan, Dane; Booske, John arXiv https://doi.org/10.48550/arxiv.1712.05308	text	January 2017
Anomalous Diffusion along Metal/Ceramic Interfaces Kumar, Aakash; Barda, Hagit; Klinger, Leonid arXiv https://doi.org/10.48550/arxiv.1807.04708	text	January 2018
Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation Zhang, Linfeng; Lin, De-Ye; Wang, Han arXiv https://doi.org/10.48550/arxiv.1810.11890	text	January 2018
Nanoscale Transition Metal Thin Films: Growth Characteristics and Scaling Law for Interlayer Formation Chandrasekaran, Anirudhan; van de Kruijs, Robbert W. E.; Sturm, Jacobus M. ACS Applied Materials & Interfaces, Vol. 11, Issue 49 https://doi.org/10.1021/acsami.9b14414	journal	November 2019
Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites Witman, Matthew; Ling, Sanliang; Boyd, Peter ACS Central Science, Vol. 4, Issue 2 https://doi.org/10.1021/acscentsci.7b00555	journal	February 2018
Massive and massless charge carriers in an epitaxially strained alkali metal quantum well on graphene Hell, Martin; Ehlen, Niels; Marini, Giovanni Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15130-1	journal	March 2020
Correction to ‘Investigation on preferably oriented abnormal growth of CdSe nanorods along (0002) plane synthesized by henna leaf extract-mediated green synthesis’ Rajan, P. Iyyappa; Vijaya, J. Judith; Jesudoss, S. K. Royal Society Open Science, Vol. 5, Issue 6 https://doi.org/10.1098/rsos.180819	journal	June 2018
Nanoscale-Textured Tantalum Surfaces for Mammalian Cell Alignment Moussa, Hassan; Logan, Megan; Wong, Kingsley Micromachines, Vol. 9, Issue 9 https://doi.org/10.3390/mi9090464	journal	September 2018
Physically-informed artificial neural networks for atomistic modeling of materials Pun, G. P. Purja; Batra, R.; Ramprasad, R. arXiv https://doi.org/10.48550/arxiv.1808.01696	text	January 2018