First-principles calculation of transition-metal Seebeck coefficients

Kou, Sonju; Akai, H.

doi:10.1016/j.ssc.2018.02.018

Cited by 18 publications

(19 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…From the point of view of first-principles calculations, the resistivity and the thermal conductivity of solid Fe at high pressure and temperature have been computed either by means of the density functional perturbation theory (DFPT) [5,29] or the first-principles molecular dynamics (FPMD) combined with the Kubo-Greenwood formula [30]. The recently proposed alloy analogy method allows us to simulate the phonon scattering within the coherent potential approximation (CPA) [31][32][33]. This method was applied to Fe at high pressure and * hitoshi.gomi@okayama-u.ac.jp temperature to determine the electrical and thermal transport properties of the Earth's core [34,35].…”

Section: Introductionmentioning

confidence: 99%

“…However, the electron DOS depends on the scattering. Kou and Akai [33] successfully calculated the Seebeck coefficients of transition metals with electron scattering by using the alloy analogy method at ambient pressure.…”

Section: Introductionmentioning

confidence: 99%

“…As shown above, the previous studies on the electronic transport properties (electrical resistivity, Seebeck coefficient, and thermal conductivity) of Pt are limited at high pressure. Therefore, we calculated the electronic transport properties up to 200 GPa and 4800 K by means of the Korringa-Kohn-Rostoker (KKR) method combined with the alloy analogy within the coherent potential approximation (CPA) [32,33]. Up to 100 GPa, the transport properties are calculated with a 10-GPa step in order to supply reference data set for a Kawai-type multianvil apparatus (KMA) experiments.…”

Section: Introductionmentioning

confidence: 99%

“…Following the previous calculations [32,33], we set N v = 14 for most of the present calculations. We also tested N v = 4, 6, 8, 12, and 20, for convergence at 0 GPa, whose coordinates are identical to the vertex positions of regular polyhedrons that are inscribed in a sphere with the radius of r = u 2 .…”

Section: Introductionmentioning

confidence: 99%

“…Relativistic effects were considered in the scalar relativistic approximation. The conductivity was calculated from the Kubo-Greenwood formula with the vertex correction [33,36,[40][41][42]. By using K n , the electrical resistivity ρ, the Seebeck coefficient S, and the thermal conductivity k can be calculated as follows, [10], the Seebeck coefficient [11], the thermal conductivity [12], and the Lorenz number [10,12].…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Resistivity, Seebeck coefficient, and thermal conductivity of platinum at high pressure and temperature

Gomi

Yoshino

2019

Phys. Rev. B

View full text Add to dashboard Cite

Platinum (Pt) is one of the most widely used functional materials for high-pressure and high-temperature experiments. Despite the crucial importance of its transport properties, both experimental and theoretical studies are very limited. In this study, we conducted density functional theory calculations on the electrical resistivity, the Seebeck coefficient, and the thermal conductivity of solid face-centered cubic Pt at pressures up to 200 GPa and temperatures up to 4800 K by using the Kubo-Greenwood formula. The thermal lattice displacements were treated within the alloy analogy, which is represented by means of the Korringa-Kohn-Rostoker method with the coherent potential approximation. The electrical resistivity decreases with pressure and increases with temperature. These two conflicting effects yield a constant resistivity of ∼70 μ cm along the melting curve. Both pressure and temperature effects enhance the thermal conductivity at low temperatures, but the temperature effect becomes weaker at high temperatures. Although the pressure dependence of the Seebeck coefficient is negligibly small at temperatures below ∼1500 K, it becomes larger at higher temperatures. It requires a calibration of a thermocouple such as Pt-Rh in high-pressure and-temperature experiments.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Resistivity, Seebeck coefficient, and thermal conductivity of platinum at high pressure and temperature

Gomi

Yoshino

2019

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

Understanding thermal transport in magnesium solid solutions through first-principles approaches and machine learning feature screening

Zhang,

Wang,

Shao

et al. 2024

Acta Materialia

View full text Add to dashboard Cite

Impurity Resistivity of the Earth's Inner Core

Gomi,

Hirose

2023

JGR Solid Earth

View full text Add to dashboard Cite

Seismic observations suggest that the Earth's inner core has a complex structure (e.g., the isotropic layer at the top, innermost inner core, and hemispherical dichotomy). These characteristics are believed to reflect the history of dynamics and temperature profile of the inner core. One critical physical property is the inner core's thermal conductivity. The thermal conductivity of metals can be estimated from their electrical resistivity using the Wiedemann‐Franz law. Recent high‐pressure and temperature experiments revealed that the temperature dependence of electrical resistivity is small for Fe‐Si alloys. The small temperature coefficient means that it is essential to determine the impurity resistivity of Fe alloys to constrain the inner core's thermal conductivity. Therefore, this study systematically calculated the impurity resistivities of 4‐ and 6‐component alloys at inner core pressure by combining the Korringa‐Kohn‐Rostoker method with the coherent potential approximation. As a result, we obtained the thermal conductivity of the inner core to be 150–263 W/m/K. The inner core cannot maintain thermal convection with such a high thermal conductivity, resulting in a flat temperature profile. In materials science, it is widely known that polycrystals soften suddenly at high temperatures a few percent below their melting temperature. If such a pre‐melting occurs in the inner core, the flat temperature profile due to high thermal conductivity causes variations in the attenuation within the inner core. This may explain the observation that the upper inner core is more strongly attenuated than the innermost inner core.

show abstract

First-principles calculation of transition-metal Seebeck coefficients

Cited by 18 publications

References 21 publications

Resistivity, Seebeck coefficient, and thermal conductivity of platinum at high pressure and temperature

Resistivity, Seebeck coefficient, and thermal conductivity of platinum at high pressure and temperature

Understanding thermal transport in magnesium solid solutions through first-principles approaches and machine learning feature screening

Impurity Resistivity of the Earth's Inner Core

Contact Info

Product

Resources

About