Development of an Angular Distribution Function for the Study of Atomic Lattice Structures Used in Atomistic Simulation
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An angular distribution function ADF was developed as a tool to be used in atom simulation. The ADF lets us easily distinguish between different lattice structures for systems of atoms by looking at the distribution of bond angles. The ADF is also a useful tool for determining the amount of order in a system. First, model structures of simple cubic, FCC, BCC, and diamond were developed. Then, the ADF was used on these model structures so that a set of model graphs of the ADF could be used to compare to real systems. Finally, simulated systems of Ferric Titanate, Nickel Titanate, and Silicon were analyzed with the ADF. The known structures of the simulated systems all matched their model structures. The ADF was also able to distinguish between liquid and amorphous FeTi, but could not distinguish between liquid and amorphous Silicon.
- Inorganic Chemistry