Attaining Low Lattice Thermal Conductivity in Half-Heusler Sublattice Solid Solutions: Which Substitution Site Is Most Effective?

Low thermal conductivity is an important materials property for thermoelectricity. The lattice thermal conductivity (LTC) can be reduced by introducing sublattice disorder through partial isovalent substitution. Yet, large-scale screening of materials has seldom taken this opportunity into account. The present study aims to investigate the effect of partial sublattice substitution on the LTC. The study relies on the temperature-dependent effective potential method based on forces obtained from density functional theory. Solid solutions are simulated within a virtual crystal approximation, and the effect of grain-boundary scattering is also included. This is done to systematically probe the effect of sublattice substitution on the LTC of 122 half-Heusler compounds. It is found that substitution on the three different crystallographic sites leads to a reduction of the LTC that varies significantly both between the sites and between the different compounds. Nevertheless, some common criteria are identified as most efficient for reduction of the LTC: The mass contrast should be large within the parent compound, and substitution should be performed on the heaviest atoms. It is also found that the combined effect of sublattice substitution and grain-boundary scattering can lead to a drastic reduction of the LTC. The lowest LTC of the current set of half-Heusler compounds is around 2 W/Km at 300 K for two of the parent compounds. Four additional compounds can reach similarly low LTC with the combined effect of sublattice disorder and grain boundaries. Two of these four compounds have an intrinsic LTC above ∼15 W/Km, underlining that materials with high intrinsic LTC could still be viable for thermoelectric applications.

The Effect of Substituting Ga for Alon Crystal Structure of Phosphors MAl 2Si2O8: Eu2+ (M= Ca, Sr, Ba)

A series of luminescence phosphors M0.955Al2 –xGaxSi2O8∶Eu2+ (M=Ca, Sr, Ba, x = 0~1.0) were prepared via solid-state reaction in weak reductive atmosphere. The lattice positions were discussed. It was found that when Ga3+ entered MAl2Si2O8 lattice and substituted Al3+, complete solid solutions formed. The lattice parameters (a, b, c) and unit cell volume of phosphors M 0.955Al2 –xGaxSi2O8: Eu2+ (M=Ca, Sr, Ba, x = 0~1.0) increased linearly, the lattice parameters (α, β,γ) of Ca0.955Al2–xGaxSi2O8∶Eu2+(CAS) decreased linearly and the lattice parameter β of Sr0.955Al2–xGaxSi2O8∶Eu2+(SAS) and Ba0.955Al2–xGaxSi2O8∶Eu2+(BAS) increased linearly as Ga3+ content increased.

Термоэлектрические свойства твердых растворов (CuInSe-=SUB=-2-=/SUB=-)-=SUB=-1-x-=/SUB=-(In-=SUB=-2-=/SUB=-Te-=SUB=-3-=/SUB=-)-=SUB=-x-=/SUB=-

The results of studying the temperature dependences of electrical conductivity, thermoelectric coefficient, Hall mobility of charge carriers, total and electronic thermal conductivity, as well as phonon thermal resistance of alloys of (CuInSe2)1-x(In2Te3)x solid solutions at x=0.005 and 0.0075 are presented. The values ​​of these parameters for certain temperatures were used to calculate the values ​​of the thermoelectric figure of merit of the indicated compositions. It turned out that as the temperature rises, the thermoelectric figure of merit tends to grow strongly, from which it can be concluded that these materials can be used in the manufacture of thermoelements.

Спектральные характеристики и перенос энергии Ce-=SUP=-3+-=/SUP=-->Tb-=SUP=-3+-=/SUP=-->Eu-=SUP=-3+-=/SUP=- в соединении LuBO-=SUB=-3-=/SUB=-(Ce, Tb, Eu)

The structure, IR, luminescence, and luminescence excitation spectra of Ce3+, Tb3+, and Eu3+ ions in Lu1−2xCexEuхBO3 and Lu0.91−2xCexTb0.09EuхBO3 solid solutions were studied. The minimum "threshold" distance between Ce3+ and Eu3+ ions was estimated, at which there is no charge transfer between these ions, leading to the quenching of Ce3+ and Eu3+ luminescence. It is shown that in Lu0.91−2xCexTb0.09EuхBO3 compounds, the range of Ce and Eu concentrations of 0.2 – 0.25 at. % is optimal for obtaining the maximum luminous intensity of this compound.