The file format is derived from theįilename. A SingleCrystal object is a Wulff construction of a single crystalline particle, i.e., a standard Wulff construction. 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 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. So first we need to declare the data for each surface and calculate the surface energies. These can then be used in conjunction with Pymatgen for a wulff construction. The standardized atomic structure that defines the geometryĪnd thus the meaning of the Miller indices. surfinpy has a module called wulff that will return a surface energy at a given temperature and pressure value. Rotation ( ndarray) – Rotation matrix property standardized_structure : Atoms ¶ Returns the number of corners (vertices) on the particle. The approximate number of atoms in the particle savefig ( 'particles.png' ) property natoms : List ¶ right = 1, wspace = 0, hspace = 0 ) > plt. subplots_adjust ( top = 1, bottom = 0, left = 0. add_subplot ( 133, projection = '3d' ) > particle = Icosahedron ( surface_energies. add_subplot ( 132, projection = '3d' ) > particle = Decahedron ( surface_energies. 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) 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.
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