Ab initio prediction of thermoelectric performance of monolayer transition-metal nitride halides MNBr (M = Zr, Hf)

Liu, Xinyu; Yuan, Shaoheng; Xu, Bin; An, Xiaoning; Zhao, Jiahao; Li, Jifang; Yi, Lin

doi:10.1016/j.jpcs.2021.110390

Cited by 9 publications

(6 citation statements)

References 65 publications

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“…It corresponds to a macroscopic manifestation of a transport process (energy transfer by particle collisions) and its strength depends on the temperature and temperature gradient. It plays an important role in diverse range of conditions, from those found in thermoelectric materials (Yu et al 2022;Liu et al 2022) to supernova remnants (Balsara et al 2008). In the solar atmosphere, thermal conduction is one of the dominant processes that shapes the dynamics of the hot plasma (Ye et al 2020).…”

Section: Introductionmentioning

confidence: 99%

Modeling the thermal conduction in the solar atmosphere with the code MANCHA3D

Navarro

Khomenko

Modestov

et al. 2022

A&A

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Context. Thermal conductivity is one of the important mechanisms of heat transfer in the solar corona. Within the limit of strongly magnetized plasma, it is typically modeled by Spitzer's expression, where the heat flux is aligned with the magnetic field. Aims. This paper describes the implementation of heat conduction into the MANCHA3D code, with an aim of extending single-fluid magnetohydrodynamic (MHD) simulations from the upper convection zone into the solar corona. Methods. Two different schemes for modeling heat conduction are implemented in this work: (1) a standard scheme where a parabolic term is added to the energy equation and (2) a scheme where the hyperbolic heat flux equation is solved. Results. The first scheme limits the time step due to the explicit integration of a parabolic term, which makes the simulations computationally expensive. The second scheme solves the limitations on the time step by artificially limiting the heat conduction speed to computationally manageable values. The validation of both schemes was carried out with standard tests in one, two, and three spatial dimensions. Furthermore, we implemented the model for heat flux derived by Braginskii (1965) in its most general form, where the expression for the heat flux depends on the ratio of the collisional to cyclotron frequencies of the plasma and, therefore, on the magnetic field strength. Additionally, our implementation takes into account the heat conduction in parallel, perpendicular, and transverse directions, and provides the contributions from ions and electrons separately. The model recovers Spitzer's expression for parallel thermal conductivity within the strongly magnetized limit but also transitions smoothly between field-aligned conductivity and isotropic conductivity for regions with a low or null magnetic field. We describe the details of the implementation of Braginskii's thermal conductivity using a combination of the first scheme for the perpendicular and transverse directions and the second scheme for the parallel component. Furthermore, we estimated the thermal conductivities in a quiet-Sun model. In this model, we find that the perpendicular and transverse components for electrons and ions and the parallel component for ions might have some significance below the transition region. Above the transition region only the parallel component for ions might be important. Finally, we present a 2D test for heat conduction using realistic values of the solar atmosphere where we prove the robustness of the two schemes implemented and show that our adaptation of the hyperbolic treatment offers a great advantage over the computational cost of the simulations.

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Section: Introductionmentioning

confidence: 99%

Modeling the thermal conduction in the solar atmosphere with the code MANCHA3D

Navarro

Khomenko

Modestov

et al. 2022

A&A

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“…In addition, transition metal halides have great potential applications in catalysis, 33,34 quantum transport, 29,30,35 ferroelectric materials, 36,37 and thermoelectricity. 38–40…”

Section: Introductionmentioning

confidence: 99%

“…In addition, transition metal halides have great potential applications in catalysis, 33,34 quantum transport, 29,30,35 ferroelectric materials, 36,37 and thermoelectricity. [38][39][40] In this large family, monolayer ScCl stands out due to its superior electronic properties. Wang et al predicted that monolayer ScCl would undergo a phase transition from ferromagnetic phase to paramagnetic phase at 185 K, which showed excellent magnetothermal properties compared with the T C of the above materials.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and magnetothermal properties of two-dimensional ScCl

Wu,

Wang,

Geng

et al. 2024

Phys. Chem. Chem. Phys.

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“…It corresponds to a macroscopic manifestation of a transport process (energy transfer by particle collisions) and its strength depends on the temperature and temperature gradient. It plays an important role in diverse range of conditions from those found in thermoelectric materials (Yu et al 2022;Liu et al 2022) to supernova remnants (Balsara et al 2008). In the solar atmosphere, thermal conduction is one of the dominant processes that shapes the dynamics of the hot plasma (Ye et al 2020).…”

Section: Introductionmentioning

confidence: 99%

Modeling the thermal conduction in the solar atmosphere with the code MANCHA3D

Navarro,

Khomenko,

Modestov

et al. 2022

Preprint

View full text Add to dashboard Cite

Context. Thermal conductivity is one of the important mechanisms of heat transfer in the solar corona. In the limit of strongly magnetized plasma, it is typically modeled by Spitzer's expression where the heat flux is aligned with the magnetic field. Aims. This paper describes the implementation of the heat conduction into the code MANCHA3D with an aim of extending singlefluid MHD simulations from the upper convection zone into the solar corona. Methods. Two different schemes to model heat conduction are implemented: (1) a standard scheme where a parabolic term is added to the energy equation, and (2) a scheme where the hyperbolic heat flux equation is solved. Results. The first scheme limits the time step due to the explicit integration of a parabolic term, which makes the simulations computationally expensive. The second scheme solves the limitations on the time step by artificially limiting the heat conduction speed to computationally manageable values. The validation of both schemes is carried out with standard tests in one, two, and three spatial dimensions. Furthermore, we implement the model for heat flux derived by Braginskii (1965) in its most general form, when the expression for the heat flux depends on the ratio of the collisional to cyclotron frequencies of the plasma, and, therefore on the magnetic field strength. Additionally, our implementation takes into account the heat conduction in parallel, perpendicular, and transverse directions, and provides the contributions from ions and electrons separately. The model recovers Spitzer's expression for parallel thermal conductivity in the strongly magnetized limit but also transitions smoothly between field-aligned conductivity and isotropic conductivity for regions with a low or null magnetic field. We describe the details of the implementation of Braginskii's thermal conductivity using a combination of the first scheme for the perpendicular and transverse directions and the second scheme for the parallel component. We estimate thermal conductivities in a quiet-Sun model. In this model, we find that the perpendicular and transverse components for electrons and ions and the parallel component for ions might have some significance below the transition region. Above the transition region only the parallel component for ions might be important. Finally, we present a two-dimensional test for heat conduction using realistic values of the solar atmosphere where we prove the robustness of the two schemes implemented and show that our adaptation of the hyperbolic treatment offers a great advantage over the computational cost of the simulations.

show abstract

Ab initio prediction of thermoelectric performance of monolayer transition-metal nitride halides MNBr (M = Zr, Hf)

Cited by 9 publications

References 65 publications

Modeling the thermal conduction in the solar atmosphere with the code MANCHA3D

Modeling the thermal conduction in the solar atmosphere with the code MANCHA3D

Electronic structure and magnetothermal properties of two-dimensional ScCl

Modeling the thermal conduction in the solar atmosphere with the code MANCHA3D

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