Hello dear colleagues!
I am interested to know how to put atoms at the interstitial position of the cubic bcc structure, Does anybody have or know a python or package or script which can generate all the possible configurations?
e.g. In bcc, tetrahedral sites are at (0.5 0.25 0), however, in bcc there are many tetrahedral sites. Thanks
Julio Cesar Gonzalez To obtain all potential configurations for a crystal structure containing interstitial atoms, utilize Python's pymatgen package. Pymatgen is a Python materials analysis toolkit that includes tools for creating and editing crystal structures. Here's how pymatgen may be used to produce all potential tetrahedral interstitial sites in a bcc structure:
from pymatgen import Structure
from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer
from pymatgen.analysis.local_env import CrystalNN
bcc = Structure.from_spacegroup("Im-3m", Lattice.cubic(2.8), ["Fe"],
[[0, 0, 0]])
# Get the tetrahedral interstitial sites
nn = CrystalNN(inter_cutoff=2.0)
tetrahedral_sites = nn.get_nn_sites(bcc, target_site_type="Tetrahedral")
# Get all possible interstitial configurations
for site in tetrahedral_sites:
bcc.make_supercell(3)
for i, frac_coords in enumerate(site.frac_coords):
bcc.append("Fe", frac_coords, coords_are_cartesian=False)
# Perform any other analysis on the new configuration
...
This programme creates the bcc structure, then discovers all of the tetrahedral interstitial sites and generates all conceivable configurations by adding an interstitial atom at each site. The generated structures can then be subjected to any further analysis or computation.
Qamar Ul Islam Thanks for your answer sir, I was trying to run your script but unfortunately there are some mistake on it .
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