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Prediction of entropy stabilized incommensurate phases at X = 0.46, in the system (1-X)-MoS(Sub2)-(X)-MoTe(Sub2)



Benjamin P. Burton, Arunima Singh


A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X)MoS2-(X)MoTe2. Surprisingly, the predicted phase diagram has at least two ordered solid-solution phases, at X = 0.46, 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 s predicted to transform to a higher-temperature I0-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 dimensions.
Journal of Applied Physics


MoS(Sub2)-MoTe(Sub2), First Principles, Phase diagram calculation, incommensurate ordered phase, entropy stabilized phase, van der Waals, dichalcogenide, solid solution.


Burton, B. and Singh, A. (2016), Prediction of entropy stabilized incommensurate phases at X = 0.46, in the system (1-X)-MoS(Sub2)-(X)-MoTe(Sub2), Journal of Applied Physics (Accessed July 21, 2024)


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Created October 21, 2016, Updated March 17, 2017