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Computational Elucidation Of The "Coloring Problem" In Rhenium Aluminum Silicon Compounds, Alec George Neeson
Computational Elucidation Of The "Coloring Problem" In Rhenium Aluminum Silicon Compounds, Alec George Neeson
MSU Graduate Theses
Re1Si1Al1 and its related compounds are potential thermoelectric materials. Previously, it was reported to adopt a MoSi2-type structure with Si and Al atoms statistically sharing the same crystallographic sites. This recent study indicates otherwise – Si and Al are segregated and occupy different sites when mixed with a 1:1:1 stoichiometry. To confirm and rationalize the segregation between Si and Al, this research studied this compound with first-principle calculations. Several model structures have been constructed for Re1Si1Al1 including a number of different super-cell models. Energy analysis confirmed that the …