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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. 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.

SUBMITTER: Tran R

PROVIDER: S-EPMC5020873 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature

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Surface energies of elemental crystals.

Tran Richard R Xu Zihan Z Radhakrishnan Balachandran B Winston Donald D Sun Wenhao W Persson Kristin A KA Ong Shyue Ping SP

Scientific data 20160913

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 eleme ...[more]

PMID: 27622853

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Project description:Vortex crystals are equilibrium states of point vortices whose relative configuration is unchanged throughout the evolution. They are examples of stationary point configurations subject to a logarithmic particle interaction energy, which give rise to phenomenological models of pattern formations in incompressible fluids, superconductors, superfluids and Bose–Einstein condensates. In this paper, we consider vortex crystals rotating at a constant speed in the latitudinal direction on the surface of a torus. The problem of finding vortex crystals is formulated as a linear null equation AΓ = 0 for a non-normal matrix A whose entities are derived from the locations of point vortices, and a vector Γ consisting of the strengths of point vortices and the latitudinal speed of rotation. Point configurations of vortex crystals are obtained numerically through the singular value decomposition by prescribing their locations and/or by moving them randomly so that the matrix A becomes rank deficient. Their strengths are taken from the null space corresponding to the zero singular values. The toroidal surface has a non-constant curvature and a handle structure, which are geometrically different from the plane and the spherical surface where vortex crystals have been constructed in the preceding studies. We find new vortex crystals that are associated with these toroidal geometry: (i) a polygonal arrangement of point vortices around the line of longitude; (ii) multiple latitudinal polygonal ring configurations of point vortices that are evenly arranged around the handle; and (iii) point configurations along helical curves corresponding to the fundamental group of the toroidal surface. We observe the strengths of point vortices and the behaviour of their distribution as the number of point vortices gets larger. Their linear stability is also examined. This article is part of the theme issue ‘Topological and geometrical aspects of mass and vortex dynamics’.

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Surface energies of elemental crystals.

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Surface energies of elemental crystals.

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