WulffPack – a package for Wulff constructions

WulffPack is a Python package for making Wulff constructions, typically for finding equilibrium shapes of nanoparticles. WulffPack constructs both continuum models and atomistic structures for further modeling with, e.g., molecular dynamics or density functional theory.

from wulffpack import SingleCrystal
from ase.io import write
surface_energies = {(1, 1, 1): 1.0, (1, 0, 0): 1.2}
particle = SingleCrystal(surface_energies)
particle.view()
write('atoms.xyz', particle)

WulffPack constructs the regular, single-crystalline Wulff shape as well as decahedra, icosahedra, and particles in contact with a flat surface (the Winterbottom construction). Any crystal symmetry can be handled. Resulting shapes are conveniently visualized with Matplotlib.

Three equilibrium shapes created by WulffPack: truncated octahedron (left), truncated decahedron (middle), and truncated icosahedron (right). The figure was created with the code in this example.

WulffPack has been developed at the Department of Physics of Chalmers University of Technology in Gothenburg, Sweden. WulffPack and its development are hosted on gitlab. Bugs and feature requests are ideally submitted via the gitlab issue tracker. The development team can also be reached by email via wulffpack@materialsmodeling.org.

Wulff constructions in a web application

WulffPack provides the backbone of a web application in SHARC, in which Wulff constructions for cubic crystals can be created easily.

Contents:

• Installation
  • Installing via pip
  • Cloning the repository
  • Requirements
• Background
  • Wulff constructions of decahedra and icosahedra
  • Particles on flat surfaces
• Examples
  • Basic usage
  • Compare shapes
  • Graphics
• User interface
  • Single crystalline particle
  • Decahedral particle
  • Icosahedral particle
  • Winterbottom construction
  • Core components
• Bibliography
• Credits

Indices and tables

• Index

• Search Page

A Winterbottom construction visualized with Blender.