Institute of Fundamental Technological Research

PbTe is a leading thermoelectric material at intermediate temperatures, largely thanks to its low lattice thermal conductivity. However, its efficiency is too low to compete with other forms of power generation. This efficiency can be effectively enhanced by designing nanostructures capable of scattering phonons over a wide range of length scales to reduce the lattice thermal conductivity. The presence of grain boundaries can reduce the thermal conductivity to ∼0.5 W m −1 K−1 for small acancy concentrations and grain sizes. However, grains anneal at finite temperature, and equilibrium and metastable grain size distributions determine the extent of the reduction in thermal conductivity. In the present work, we propose a phase-field model informed by molecular dynamics simulations to study the annealing process in PbTe and how it is affected by the presence of grain boundaries and voids. We find that the thermal conductivity of PbTe is reduced by up to 35% in the porous material at low temperatures. We observe that a phase transition at a finite density of voids governs the kinetics of impeding grain growth by Zener pinning.

Because of the thermoelectric (TE) effect (or Seebeck effect), a difference of potential is generated as a consequence of a temperature gradient across a sample. The TE effect has been mostly studied and engineered in semiconducting materials and it already finds several commercial applications. Only recently the TE effect in cement-based materials has been demonstrated and there is a growing interest in its potential. For instance, a temperature gradient across the external walls of a building can be used to generate electricity. By the inverse of the TE effect (or Peltier effect), one can also seek to control the indoor temperature of a building by biasing TE elements embedded in its external walls. In designing possible applications, the TE properties of cement-based materials must be determined as a function of their chemical composition. For instance, the TE properties of cement paste can be enhanced by the addition of metal oxide (e.g., Fe2O3) powder. In this paper, a single thermoelectric leg is studied using the finite element method. Metal oxide additives in the cement paste are modelled as spherical inhomogeneities. The thermoelectric properties of the single components are based on experimental data, while the overall thermoelectric properties of the composites are obtained from the numerical model. The results of this numerical study are interpreted according to the effective medium theory (EMT) and its generalisation (GEMT). KEY WORDS: Cement composites; Thermoelectrics; Seebeck C

Cement composites; Thermoelectrics; Seebeck Coefficient; Electrical Conductivity; Thermal Conductivity