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

Published

October 21, 2016

Author(s)

Benjamin P. Burton, Arunima Singh

Abstract

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.

Citation

Journal of Applied Physics

Pub Type

Journals

Keywords

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

Citation

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 October 11, 2025)