From elemental tellurium to GeSbTe melts: High temperature dynamic and relaxation properties in relationship with the possible fragile to strong transition.

Author(s) Flores-Ruiz, H.; Micoulaut, M.
Journal J Chem Phys
Date Published 2018 Jan 21

We investigate the dynamic properties of Ge-Sb-Te phase change melts using first principles molecular dynamics with a special emphasis on the effect of tellurium composition on melt dynamics. From structural models and trajectories established previously [H. Flores-Ruiz et al., Phys. Rev. B 92, 134205 (2015)], we calculate the diffusion coefficients for the different species, the activation energies for diffusion, the Van Hove correlation, and the intermediate scattering functions able to substantiate the dynamics and relaxation behavior of the liquids as a function of temperature and composition that is also compared to experiment whenever possible. We find that the diffusion is mostly Arrhenius-like and that the addition of Ge/Sb atoms leads to a global decrease of the jump probability and to an increase in activated dynamics for diffusion. Relaxation behavior is analyzed and used in order to evaluate the possibility of a fragile to strong transition that is evidenced from the calculated high fragility (M = 129) of GeSbTeat high temperatures.

DOI 10.1063/1.5013668
ISSN 1089-7690
Citation J Chem Phys. 2018;148(3):034502.