The file format is derived from theįilename. Returns the volume of the particle write ( filename ) ¶ Save_as ( Optional) – Filename to save figure as. Legend ( bool) – Whether or not to show a legend with facet-color definitions This next example shows a clever way to perform a famous thermodynamic graphical construction called the Wulff construction. Linewidth ( float) – Thickness of lines between facesĬolors ( Optional) – Allows custom colors for facets of all or a subset of forms, Use matplotlib to view a rendition of the particle. Translation ( list of 3 floats) – Translation vector view ( alpha = 0.85, linewidth = 0.3, colors = None, legend = True, save_as = None ) ¶ The total surface energy of the particle (including twin boundaries). Also forms the buildingīlocks when particle.atoms is called. The standardized atomic structure that defines the geometryĪnd thus the meaning of the Miller indices. Rotation ( ndarray) – Rotation matrix property standardized_structure : Atoms ¶ Wulff constructions are a powerful tool to predict the shape of nanoparticles, which strongly influences their performance in catalysis, sensing, and surface-enhanced spectroscopies. Returns the number of corners (vertices) on the particle. The approximate number of atoms in the particle Wulff ConstructionThe standard approach is to consider how a property scales as a function of the size of the system (R). savefig ( 'particles.png' ) property natoms : List ¶ right = 1, wspace = 0, hspace = 0 ) > plt. subplots_adjust ( top = 1, bottom = 0, left = 0. 6,7 First-principles studies germane to this work investigate potential-dependent oxidation and alloy behavior. add_subplot ( 133, projection = '3d' ) > particle = Icosahedron ( surface_energies. Many of these involve calculating surface energies and applying Wulff constructions to predict morphology others with explicitly simulated nanoparticles provide site-dependent adsorption behavior and substrate effects. Wulff shape construction Once the required normal directions and surface energies have been specified, the resulting Wulff shape can be constructed. add_subplot ( 132, projection = '3d' ) > particle = Decahedron ( surface_energies. WulffPack is a Python package that carries out the Wulff construction and its generalizations using an efficient algorithm based on calculation of the convex hull of the vertices of the dual of the Wulff polyhedron. add_subplot ( 131, projection = '3d' ) > particle = SingleCrystal ( surface_energies ) > particle. > from wulffpack import SingleCrystal > from ase.build import bulk > from ase.io import write > surface_energies = > twin_energy = 0.05 > fig = plt. The following example illustrates some possible uses of a Tol ( float) – Numerical tolerance parameter. Is requested, the number of atoms will as closely as possible Natoms ( int) – Together with primitive_structure, this parameterĭefines the volume of the particle. Well as the atomic structure used if an atomic structure Primitive_structure ( Optional) – primitive cell to implicitly define the point group as Miller indices and values surface energies (per area) The relative surface energy and orientation of a twinning plane dictates the shape of crystals, as explained by the Wulff construction and its adaptation to twinned structures. Surface_energies ( dict) – A dictionary with surface energies, where keys are SingleCrystal ( surface_energies, primitive_structure = None, natoms = 1000, tol = 1e-05 ) ¶Ī SingleCrystal object is a Wulff construction of a singleĬrystalline particle, i.e., a standard Wulff construction. Single crystalline particle ¶ class wulffpack. The Wulff construction has been extremely successful for understanding the shapes of both two-dimensional (2D) and 3D materials, all the way from the macro to the nanoscale 5, as one has to. view () write ( 'icosahedron.xyz', particle. atoms ) # Wulff construction for icosahedron particle = Icosahedron ( surface_energies, twin_energy = 0.04, primitive_structure = prim ) particle. view () write ( 'decahedron.xyz', particle. From wulffpack import ( SingleCrystal, Decahedron, Icosahedron ) from ase.build import bulk from ase.io import write # Show a regular Wulff construction, cubic crystal surface_energies = prim = bulk ( 'Pd', a = 3.9 ) particle = Decahedron ( surface_energies, twin_energy = 0.04, primitive_structure = prim ) particle.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |