|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization: From 2D to Bulk Materials
||Prediction of Entropy Stabilized Incommensurate Phases in the System MoS_2-MoTe_2
||Benjamin P Burton, Arunima Singh
|On-Site Speaker (Planned)
||Benjamin P Burton
A first principles phase diagram calculation, that included
van der Waals interactions, was performed for the system MoS2-MoTe2.
Surprisingly, the predicted phase diagram has at least two ordered
solid-solution phases, even though all calculated formation energies
are positive, in a ground-state analysis that examined all configurations
with 16 or fewer anion sites. The lower-temperature I-phase is predicted
to transform to a higher-temperature I'-phase at T~500K, and I' disorders
at T~730K. Both these transitions are predicted to be first-order, and there
are broad miscibility gaps on both sides of the ordered regions.
Both the I- and I'-phases are predicted to be incommensurate: I-phase
in three dimensions; and I'-phase in two.
||Planned: A print-only volume