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, 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.
Department of NanoEngineering, University of California San Diego, 9500 Gilman Dr, Mail Code 0448, La Jolla, California 92093-0448, USA.
Richard
R
Tran
Department of NanoEngineering, University of California San Diego, 9500 Gilman Dr, Mail Code 0448, La Jolla, California 92093-0448, USA.
Zihan
Z
Xu
Department of NanoEngineering, University of California San Diego, 9500 Gilman Dr, Mail Code 0448, La Jolla, California 92093-0448, USA.
Balachandran
B
Radhakrishnan
Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
Donald
D
Winston
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
Wenhao
W
Sun
Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.|Department of Materials Science &Engineering, University of California, Berkeley, California 94720-1760, USA.
Kristin A
KA
Persson
Department of NanoEngineering, University of California San Diego, 9500 Gilman Dr, Mail Code 0448, La Jolla, California 92093-0448, USA.
Shyue Ping
SP
Ong
D016880:Anisotropy; D003460:Crystallization; D062126:Databases, Chemical; D008956:Models, Chemical; D013499:Surface Properties