Related papers: Anharmonic Host Lattice Dynamics Enable Fast Ion C…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
Crystalline compounds exhibiting low-frequency rattling phonons constitute an important class of high-performance thermoelectrics owning to their intrinsically very low lattice thermal conductivity ($\kappa_{l}$). Theoretical approach that…
Glassy dynamics and charge transport are studied for the polymeric Ionic Liquid (PIL) poly(tris(2-(2-methoxyethoxy)ethyl)ammonium acryloxypropylsulfonate) (PAAPS) with varying molecular weight (9700, 44200, 51600 and 99500 g per mol) by…
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…
Highly efficient oxygen active materials that react with, absorb, and transport oxygen is essential for fuel cells, electrolyzers and related applications. While vacancy mediated oxygen ion conductors have long been the focus of research,…
A gap in understanding the link between continuum theories of ion transport in ionic liquids and the underlying microscopic dynamics has hindered the development of frameworks for transport phenomena in these concentrated electrolytes.…
The various ionization mechanisms at play in active galactic nuclei (AGN) and quasars have been well studied, but relatively little has been done to separately investigate the contributions of these ionization mechanisms within the host…
This study comprehensively investigates fast ion-driven drift instability, extending the theory in [B. J. Kang and T. S. Hahm, Phys. Plasmas 26, 042501 (2019)]. The eigenmode equation, including the resonant contribution of passing fast…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
The divergence of the heat conductivity in the thermodynamic limit is investigated in 2d-lattice models of anharmonic solids with nearest-neighbour interaction from single-well potentials. Two different numerical approaches based on…
The great reduction in thermal conductivity of skutterudites upon filling the ``void'' sites with Rare Earth (RE) ions is key to their favorable thermoelectric properties but remains to be understood. Using lattice dynamic models based on…
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials. These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors…
We numerically investigate thermal transport at solid-solid interfaces with graded intermediate layers whose masses vary exponentially from one side to the other. Using Non-Equilibrium Green's Function and Non-Equilibrium Molecular Dynamics…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Mechanochemically synthesized amorphous 50SISOMO [50AgI-25Ag_2O-25MoO_3] fast ionic conductor shows high ionic conductivity of ~ 6x10^-3 {\Omega}^-1 cm-1 at room temperature. The highest ionic conductivity is achieved for 36 h milled…
Ionic conductivity is a critical property of solid ionic conductors, directly influencing the performance of energy storage devices such as batteries. However, accurately calculating ionic conductivity or diffusion coefficient remains…
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize…
Passivating defects and restricting defect mobilities in halide perovskites to increase device lifetimes has become a main field of research. Modeling structure and mobility of point defects is an essential contribution to this endeavor. We…
Phonon coherence elucidates the propagation and interaction of phonon quantum states within superlattice, unveiling the wave-like nature and collective behaviors of phonons. Taking MoSe$_2$/WSe$_2$ lateral heterostructures as a model…