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 April 19, 2024)
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
Prediction of entropy stabilized incommensurate phases at X = 0.46, in the system (1-X)-MoS(Sub2)-(X)-MoTe(Sub2)
Published
Author(s)
,
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
Created October 21, 2016, Updated March 17, 2017