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Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
Lattice thermal conductivity ($\kappa_L$) is a key physical property governing heat transport in solids, with direct relevance to thermoelectrics, thermal barrier coatings, and heat management applications. However, while experimental…
While it is well established that ionic conduction in lithium aluminosilicates proceeds via hopping of Li ions, the nature of the various hoping-based mechanisms in different temperature regimes has not been fully elucidated. The…
Thermal behavior has become a first-order constraint in advanced 2.5D/3D integrated circuits (ICs) and heterogeneous packages. As power densities rise and multiple active dies are vertically integrated, heat removal paths become…
Accurate prediction of thermal runaway in lithium-ion batteries is essential for ensuring the safety, efficiency, and reliability of modern energy storage systems. Conventional data-driven approaches, such as Long Short-Term Memory (LSTM)…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
With the popularity of electric vehicles, the demand for lithium-ion batteries is increasing. Temperature significantly influences the performance and safety of batteries. Battery thermal management systems can effectively control the…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
Ionic conductivity in solid electrolytes is commonly expected to exhibit Arrhenius dependence on temperature, determined by a well-defined activation energy. Consequently, a standard approach involves calculating this energy using…
Using nonequilibrium and equilibrium molecular dynamics simulations, we investigate heat conduction in a momentum-conserving mesoscopic fluid modeled by multiparticle collision dynamics. Across quasi-two-dimensional (q-2D) to…
The half-Heusler compound has drawn attention in a variety of fields as a candidate material for thermoelectric energy conversion and spintronics technology. This is because it has various electronic structures, such as semi-metals,…
Upon insertion and extraction of lithium, materials important for electrochemical energy storage can undergo changes in thermal conductivity (${\Lambda}$) and elastic modulus ($\it M$). These changes are attributed to evolution of the…
We obtain an exact Green-Kubo type linear response result for the heat current in an open system. The result is derived for classical Hamiltonian systems coupled to heat baths. Both lattice models and fluid systems are studied and several…
Room-temperature (RT) conductivity of most candidates for solid electrolytes of miniaturized lithium-ion batteries is still 1-2 orders of magnitude below commercial requirements, therefore several approaches are being pursued aiming the…
Linear temperature dependence of transport coefficients in metals is often ascribed to non-Fermi-liquid physics. Here we demonstrate the $T$-linear behavior of nonlocal conductivity in a clean 2D electron fluid, where carrier collisions…
The field-dependent ion transport in thin samples of different glasses is characterised by means of nonlinear conductivity spectroscopy. AC electric fields with strengths up to 77 kV/cm are applied to the samples, and the Fourier components…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…
Fundamentally understanding lattice dynamics and thermal transport behavior in liquid-like, partially occupied compounds remains a long-standing challenge in condensed matter physics. Here, we investigate the microscopic mechanisms…
We introduce a model whose thermal conductivity diverges in dimension 1 and 2, while it remains finite in dimension 3. We consider a system of oscillators perturbed by a stochastic dynamics conserving momentum and energy. We compute thermal…
The solid-state electrolyte is critical for achieving next-generation high energy density and high-safety batteries. Solid polymer electrolytes (SPEs) possess great potential for commercial application owing to their compatibility with the…