|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Alloys and Compounds for Thermoelectric and Solar Cell Applications V
||Theoretical and Experimental Investigation of the Electronic Structure and Thermoelectric Properties of the Fe2VAl Heusler Compound
||Subrahmanyam Bandaru, Florence Rouessac, Philippe Jund
|On-Site Speaker (Planned)
Efficient and eco-friendly thermoelectric devices are needed to recover energy losses. Heusler-type Fe2VAl compounds attained a great attention due to their semiconducting nature over a wide temperature range up to 1200 K. First principles calculations are performed to study the electronic structure of the full Heusler compound Fe2VAl and the formation energy of the intrinsic point defects such as vacancies, antisites and interstitials is analyzed as well. The electronic transport properties of Fe2VAl and the most favorable defects are analyzed based on the Boltzmann transport theory within the constant relaxation time approach. The lattice thermal conductivity is also being analyzed by using the sets of second- and third-order interatomic force constants which can be calculated from ab intio methods. Pure Fe2VAl compounds in parallel have been synthesized by the combination of mechanical alloying and spark plasma sintering.The transport properties obtained from the experiments are compared with the calculated values.
||Planned: Supplemental Proceedings volume