Related papers: Lattice Thermal Conductivity from First Principles…
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
Molecular simulations of polymer rely on accurate force fields to describe the inter-atomic interactions. In this work, we use first-principles density functional theory (DFT) calculations to parameterize a united-atom force field for…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
The thermal conductance of a one-dimensional classical inertial Heisenberg model of linear size $L$ is computed, considering the first and last particles in thermal contact with heat baths at higher and lower temperatures, $T_{h}$ and…
Theoretical prediction of the thermal conductivity $\kappa$ of metal-like electron-ion systems would be greatly simplified if a convenient generalization of the Lorentz number $L_N$ for arbitrary temperatures ($T$) and densities were…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
This paper presents a study of the thermal transport properties of MgB$_2$ tapes differing in architecture, stabilization and constituent materials. The temperature and field dependence of thermal conductivity, $\kappa(T,B)$, was…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
We present a machine-learning interatomic potential (MLIP) framework, which substantially accelerates the prediction of lattice thermal conductivity for both particle-like and wave-like thermal transport, including three-phonon and…
Thermal management materials are of critical importance for engineering miniaturized electronic devices, where theoretical design of such materials demands the evaluation of thermal conductivities which are numerically expensive. In this…
The superconducting gap structure of LaFePO ($T_c=7.4 $K) is studied by thermal conductivity ($\kappa$) at low temperatures in fields $H$ parallel and perpendicular to the c axis. A clear two-step field dependence of $\kappa(H)$ with a…
Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
We investigate the thermal and magnetic properties of the integrable su(4) ladder model by means of the quantum transfer matrix method. The magnetic susceptibility, specific heat, magnetic entropy and high field magnetization are evaluated…
Declining the lattice thermal conductivity in graphene is essential for its thermoelectric applications. In high electron density systems, scatterings of phonons by electrons are no less than the phonon scatterings by other phonons. With…
We derive the expression for the thermal conductivity \kappa in the low-temperature limit T \to 0 in d-wave superconductors, taking into account the presence of competing orders such as spin-density wave, is-pairing, etc.. The expression is…
We present the results of measurements of the thermal conductivity $\kappa$ of the spin S=1 chain compound AgVP_2S_6 in the temperature range between 2 and 300 K and with the heat flow directed either along or perpendicular to the chain…
Two-dimensional transition metal di-chalcogenides (TMDCs) have shown great potential as good quality thermoelectric materials at high temperature since past few years due to their suitable band gap tunabilty, low dimensionality and…