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

Title From elemental tellurium to GeSbTe melts: High temperature dynamic and relaxation properties in relationship with the possible fragile to strong transition.
Authors H. Flores-Ruiz; M. Micoulaut
Journal J Chem Phys
DOI 10.1063/1.5013668
Abstract

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.

Citation H. Flores-Ruiz; M. Micoulaut.From elemental tellurium to GeSbTe melts: High temperature dynamic and relaxation properties in relationship with the possible fragile to strong transition.. J Chem Phys. 2018;148(3):034502. doi:10.1063/1.5013668

Related Elements

Antimony

See more Antimony products. Antimony (atomic symbol: Sb, atomic number: 51) is a Block P, Group 15, Period 5 element with an atomic radius of 121.760. Antimony Bohr Model The number of electrons in each of antimony's shells is 2, 8, 18, 18, 5 and its electron configuration is [Kr] 4d10 5s2 5p3. The antimony atom has a radius of 140 pm and a Van der Waals radius of 206 pm. Antimony was discovered around 3000 BC and first isolated by Vannoccio Biringuccio in 1540 AD. In its elemental form, antimony has a silvery lustrous gray appearance. Elemental Antimony The most common source of antimony is the sulfide mineral known as stibnite (Sb2S3), although it sometimes occurs natively as well. Antimony has numerous applications, most commonly in flame-retardant materials. It also increases the hardness and strength of lead when combined in an alloy and is frequently employed as a dopant in semiconductor materials. Its name is derived from the Greek words anti and monos, meaning a metal not found by itself.

Germanium

See more Germanium products. Germanium (atomic symbol: Ge, atomic number: 32) is a Block P, Group 14, Period 4 element with an atomic weight of 72.63. Germanium Bohr ModelThe number of electrons in each of germanium's shells is 2, 8, 18, 4 and its electron configuration is [Ar] 3d10 4s2 4p2. The germanium atom has a radius of 122.5 pm and a Van der Waals radius of 211 pm. Germanium was first discovered by Clemens Winkler in 1886. In its elemental form, germanium is a brittle grayish white semi-metallic element. Germanium is too reactive to be found naturally on Earth in its native state. High Purity (99.999%) Germanium (Ge) MetalIt is commercially obtained from zinc ores and certain coals. It is also found in argyrodite and germanite. It is used extensively as a semiconductor in transitors, solar cells, and optical materials. Other applications include acting an alloying agent, as a phosphor in fluorescent lamps, and as a catalyst. The name Germanium originates from the Latin word "Germania" meaning "Germany."

Tellurium

See more Tellurium products. Tellurium (atomic symbol: Te, atomic number: 52) is a Block P, Group 16, Period 5 element with an atomic radius of 127.60. Tellurium Bohr ModelThe number of electrons in each of tellurium's shells is 2, 8, 18, 18, 6 and its electron configuration is [Kr] 4d10 5s2 5p4. Tellurium was discovered by Franz Muller von Reichenstein in 1782 and first isolated by Martin Heinrich Klaproth in 1798. In its elemental form, tellurium has a silvery lustrous gray appearance. The tellurium atom has a radius of 140 pm and a Van der Waals radius of 206 pm. Elemental TelluriumTellurium is most commonly sourced from the anode sludges produced as a byproduct of copper refining. The name Tellurium originates from the Greek word Tellus, meaning Earth.