Prediction of entropy stabilized incommensurate phases in the system MoS$_{2}$-MoTe$_{2}$

Benjamin P. Burton; Arunima K. Singh

doi:10.1063/1.4964868

paper

Prediction of entropy stabilized incommensurate phases in the system MoS $_{2}$ -MoTe $_{2}$

arXiv:1508.01423 · doi:10.1063/1.4964868

Abstract

A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X) $\cdot$ MoS $_{2}$ -(X) $\cdot$ MoTe $_{2}$ . Surprisingly, the predicted phase diagram has at least two ordered solid-solution phases, at $X \approx 0.46$ , 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 {\bf $I$ }-phase is predicted to transform to a higher-temperature {\bf $I^{'}$ }-phase at $T \approx 500 K$ , and {\bf $I^{'}$ } disorders at $T \approx 730 K$ . Both these transitions are predicted to be first-order, and there are broad miscibility gaps on both sides of the ordered regions. Both the {\bf $I$ }- and {\bf $I^{'}$ }-phases are predicted to be incommensurate: {\bf $I$ }-phase in three dimensions; and {\bf $I^{'}$ }-phase in two dimensions.

arXiv commentProbably the first prediction from first-principles of entropy-stabilized incommensurate phases

Prediction of entropy stabilized incommensurate phases in the system MoS2​-MoTe2​

Abstract

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Prediction of entropy stabilized incommensurate phases in the system MoS $_{2}$ -MoTe $_{2}$