Symmetric), we would be calculating the average surface energy of two different surfaces If the surfaces are different (the slab is not Same as the above equation for surface energy is used to get the energy of one surface, It's important that both surfaces are the Property of our slab object to check this. To do this, we need to ensure the slab model has Laue First off, we need to ensure that all slabs we will be calculating have There are a couple of rules before we actually run calculations on some of these
weighted_surface_energy, ) ) # If we want to see what our Wulff shape looks like wulffshape. lattice, miller_list, e_surf_list ) # Let's get some useful information from our wulffshape object print ( "shape factor: %.3f, anisotropy: \ %.3f, weighted surface energy: %.3f J/m^2" % ( wulffshape. values () # We can now construct a Wulff shape with an accuracy up to a max Miller index of 3 wulffshape = WulffShape ( Ni. keys () e_surf_list = surface_energies_Ni. The total energy of the bulk ($E_ miller_list = surface_energies_Ni. To do this, we actually need to calculate (from first principles) the total energy of two structures. all_slabs = generate_all_slabs ( Si, 3, 10, 10 ) print ( " %s unique slab structures have been found for a max Miller index of 3" % ( len ( all_slabs )) ) get_slabs ())) ) # The simplest way to do this is to just use generate_all_slabs which finds all the unique # Miller indices for a structure and uses SlabGenerator to create all terminations for all of them. cubic ( 5.46873 ) Si = Structure ( lattice, ,, ,, ,, ,, , ], ) slabgen = SlabGenerator ( Si, ( 1, 1, 1 ), 10, 10 ) print ( "Notice now there are actually now %s terminations that can be \ generated in the (111) direction for diamond Si" % ( len ( slabgen.
# Let's try this for a diamond Silicon structure lattice = Lattice.
get_slabs () print ( "The Ni(111) slab only has %s termination." % ( len ( all_slabs ))) For a # fcc structure such as Ni however, there should only be one way to cut a (111) slab. The # simplest example of this would be the Si(Fd-3m) (111) slab which can be cut or # terminated in two different locations along the vector of the Miller index. When generating a slab for a particular orientation, there are sometimes # more than one location we can terminate or cut the structure to create a slab. This returns a LIST of slabs rather than a single # slab. Plug in the CONVENTIONAL unit cell of your structure, the # maximum Miller index value to generate the different slab orientations along # with the minimum slab and vacuum size in Angstroms slabgen = SlabGenerator ( Ni, ( 1, 1, 1 ), 10, 10 ) # If we want to find all terminations for a particular Miller index orientation, # we use the get_slabs() method. # We'll use the SlabGenerator class to get a single slab.
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