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Predicting New Structures: The Simple Cubic And Perovskite Case

Student Name: Lords, Matthew
Advisor Name: Hart, Gus
Approval Date: 3/1/2009
Report Type: Capstone
Title: Predicting New Structures: The Simple Cubic And Perovskite Case
Abstract: Many structures have an underlying motif such as an fcc, bcc, or hcp parent lattice with di erent chemical orderings on the lattice. Among seemingly in nite possibili- ties for these orderings, why does nature only choose the few that it does? Purpose To predict new simple cubic and perovskite structures which can be observed experi- mentally. Method Using a combinatorial approach, generate all unique binary simple cubic structures with 2 to 8 atoms in the unit cell. Calculate the likelihood that each of these structures can be observed in nature, and plot their likelihood as a function of the structure's concentration. Through this list we will be able to predict new structures. Results Through this method we have been able to generate a list which is ordered by a structure's likelihood. We know this because observed structures tend to have a higher calculated likelihood than non-observed structures at a given concentration. Using this information we now have predictions for new simple cubic structures which we can also apply to new perovskites.
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