The Effects of Element Substitution on Electronic Structure, Electron Transport Properties, and Lattice Thermal Conductivity of Fe2VAl Thermoelectric Material
Year: 2010
Type: article
Abstract: By using the first principles cluster calculation together with the band calculation, we identified that (a) Ru or Rh substitution for Fe and (b) Zr, Nb and Mo substitution for V are presumably useful for decreasing the lattice thermal conductivity without greatly affecting the electron transport properties. The Fe2V1−xZrxAl0.9−xSi0.1+x (x=0, 0.02, 0.04, 0.06, and 0.1) alloys indeed possessed the effective reduction in lattice thermal conductivity with increasing Zr concentration while the Seebeck coefficient showed very weak Zr concentration dependence. The Fe2−yIryV0.9−yTi0.1+yAl (y=0, 0.02, 0.04, 0.06, and 0.1) alloys, on the other hand, possessed drastic reduction of Seebeck coefficient most likely due to the newly introduced Ir 5d states. These experimental facts agree with the present theoretical-prediction, and it was clearly proved that the combinational use of cluster calculation and band calculation is very useful in developing new thermoelectric material.
Source: MATERIALS TRANSACTIONS
Authors: Hiroki Goto, Yu-ichi Terazawa, Masashi Mikami, Tsunehiro Takeuchi
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2000515347