Wulffman: A tool for the calculation and display of crystal shapes

TitleWulffman: A tool for the calculation and display of crystal shapes
Publication TypeJournal Article
Year of Publication1998
AuthorsRoosen, AR, McCormack, RP, Carter, WCraig
JournalComputational Materials Science
Volume11
Issue1
Pagination16 - 26
Date Published1998/03//
Abstract

A computational tool called Wulffman has been developed to determine, quickly and easily, the shape with minimal surface energy (Wulff shape) for solids of arbitrary crystallographic symmetry. The Wulff shape is often the equilibrium or growth shape of the crystal and can be an important contributor in determining the physical properties of a material. Input quantities to the software are the point group symmetry of the shape and several crystal facet directions (along with their energies). Wulffman generates all symmetry-equivalent planes and then computes the Wulff shape. This shape is sent to a public domain 3D visualization environment (Geomview) where it can be viewed and manipulated. The software allows users to interactively see the effects of changes in surface energy. Users may also simulate partially-faceted shapes and 'cleavage' of the Wulff shape. Wulffman is public domain software available via the World-Wide Web. (C) 1998 Elsevier Science B.V.