Structural Changes and Compound Forming Effects in the Molten Sb–Te System Investigated by Molar Volume and Sound Velocity Measurements

Abstract

Molar volume and sound velocity measurements were carried out in the liquid Sb-Te system as a function of temperature and composition. Results obtained have been used to deduce the compressibility and thermal expansion coefficient. Molar volume and adiabatic compressibility show a distinct cusp at the Sb 2 Te 3 composition, which suggests the persistence of stable association in the liquid. At low temperatures near the liquidus line, mentioned thermodynamic parameters show behaviour characteristic of structural changes with temperature. Large specific heat anomaly reported previously can be ruled out from the present experiments.

Simulation of Phase‐Change‐Memory and Thermoelectric Materials using Machine‐Learned Interatomic Potentials: Sb2Te3

“…As the density of liquid Sb 2 Te 3 was not known at the time of the simulations, it was estimated to be 5.60 g cm −3 from a previous study, where the molar volumes of various liquid Sb–Te systems are reported. [ 56 ] The lattice parameter of the cubic supercell was then rescaled to match the target liquid density by moving the atoms accordingly. An advantage of this approach is that one can generate an initial structure avoiding non‐physically small interatomic distances between the atoms.…”

First-principles study of liquid and amorphousSb2Te3

“…5, 6 We used a cubic supercell with edge 20.44 Å long ͑240 atoms͒ at the density of the liquid phase at 1003 K at normal pressure ͑0.0281 atoms/ Å 3 ͒. 17 Atoms were initially arranged in the crystalline trigonal geometry stretched in such a way as to fit into the cubic box. The system was then heated and equilibrated for 15 ps at 2300 K in the liquid phase and then quenched in 2 ps and further equilibrated for 10 ps at 1003 K. The parameter ␥ D = 3.6ϫ 10 −4 fs −1 was determined as in the Ref.…”

Short range order in anomalous liquid metals

“…In contrast, some liquid metals of groups IV to VI exhibit anomalous temperature dependence of their thermo-physical properties above their melting point. These anomalies include: (i) non-monotonous behavior of the sound velocity [3][4][5][6][7][8][9][10]; (ii) melting curve anomalies [11,12]; (iii) deviation from the universal temperature dependence of the configurational entropy [13]; (iv) the presence of a complex structure in the radial distribution function (RDF) [1].…”