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- Title
Quantitative Evaluation of Seebeck Coefficient using Linearized Boltzmann Transport Equation for Fe<sub>2</sub>VAl-Based Compounds.
- Authors
Sato, H.; Miyazaki, H.; Nishino, Y.; Mizutani, U.
- Abstract
Using our new program code, we have calculated the temperature dependence of the Seebeck coefficient ( S - T ) in the linearized Boltzmann transport equation with a constant relaxation time (LBT-CRT) for Fe2VAl (cF16) and its quaternary compounds for the range from − 263 °C (10 K) to 727 °C (1000 K). We revealed that Fe2VAl compound free from any defects exhibited the Seebeck coefficient with a negative sign at odds with experimental data with a positive sign. However, this dilemma could be removed after the introduction of Al/V near neighbor inversion defects into the perfect Fe2VAl. A key point in developing a reliable temperature-dependent Seebeck coefficient software lies in how precisely we calculate the density of states times square of the group velocity v x 2 along the direction x of thermal gradient. The present method is contrasted to the Fourier Transform Interpolation method in BoltzTraP developed by Madsen and Singh (2006). Nevertheless, both could reproduce the experimental data of Fe2VAl once the inversion effect was taken into account. Our new software allows us to seek the origin of characteristic behaviors in the S - T curve by decomposing the electronic parameter above into sub-bands and analyzing the sub-band dependence of the energy spectrum A ε in the LBT-CRT equation.
- Subjects
BOLTZMANN'S equation; SEEBECK coefficient; GROUP velocity; ELECTRON transport; INTERMETALLIC compounds
- Publication
Journal of Phase Equilibria & Diffusion, 2024, Vol 45, Issue 3, p397
- ISSN
1547-7037
- Publication type
Article
- DOI
10.1007/s11669-024-01086-y