High-throughput calculations can be applied to a large number of compounds, in order to discover new useful materials. In the present work, ternary intermetallic compounds are investigated, to find new potentially interesting materials for thermoelectric applications. The screening of stable nonmetallic compounds required for such applications is performed by calculating their electronic structure, using DFT methods. In the first section, the study of the density of states at the Fermi level, of pure elements, binary and ternary compounds, leads to empirically chose the selection criterion to distinguish metals from nonmetals. In the second section, the TiNiSi structure-type is used as a case-study application, through the investigation of 570 possible compositions. The screening leads to the selection of 12 possible semiconductors. The Seebeck coefficient and the lattice thermal conductivity of the selected compounds are calculated in order to identify the most promising ones. Among them, TiNiSi, TaNiP, or HfCoP are shown to be worth a detailed experimental investigation.

This paper addresses the issue of heat toxicity using as an example heating with ultrasonic interstitial waveguide four-applicator array. We show that the experimental heating curves are closely followed by the ones from our FEA modeling using realistically shaped model. The thermal dose was calculated at locations considered to be at the border of the safe dose and compared to 20 CEM(43) considered in literature as the safety threshold. We found some discrepancy between the two on comparison. In the paper, we propose an approach that leads to compromise between them; at the same time it helps to define the threshold temperature for each case.