Related papers: Hydrogen diffusion in TiCr$_2$H$_x$ Laves phases: …
Ceria has been extensively studied since it has many applications in diverse research fields. However, the mechanism of the hydrogen dynamics, especially the diffusion kinetics on a microscopic level is still unclear as the experimental…
The supra-molecular structure of a liquid is strongly connected to its dynamics which in turn controls macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential…
We generalize the force-level Nonlinear Langevin Equation theory of single particle hopping to include collective effects associated with long range elastic distortion of the liquid. The activated alpha relaxation event is of a mixed…
Machine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the transferability of MLIPs is a largely unknown factor.…
The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
Investigating Li$^+$ transport within the amorphous lithium phosphorous oxynitride (LiPON) framework, especially across a Li||LiPON interface, has proven challenging due to its amorphous nature and varying stoichiometry, necessitating large…
We present a generalised framework for resolving the electrochemistry-diffusion interface and modelling hydrogen transport near a crack tip. The adsorption and absorption kinetics are captured by means of Neumann-type generalised boundary…
Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$_2$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like…
This study utilizes Density Functional Theory (DFT) to investigate the thermodynamic stability, elastic anisotropy, and electronic properties of C14 and C15 Laves phases within the Cr--Hf--Nb system. Both formation enthalpies and…
We have performed a multi-species hydrodynamical simulation of the formation and evolution of Lyman alpha clouds in a flat CDM dominated universe with an external flux of ionizing radiation. We solve the fully coupled non-equilibrium rate…
Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R_mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including…
A radiative transfer method for the treatment of molecular lines is presented. We apply this method to previous SWAS and ISO observations of water vapor in the source S140 in order to make models to plan for, and to interpret, HIFI data.…
We attempt to understand the low-mass dielectron enhancement observed by PHENIX Collaboration at Relativistic Heavy Ion Collider (RHIC) by transport peak in the spectral function. On the basis of the second-order formalism of relativistic…
It is well known that the Solar System is presently moving through a partially ionized local interstellar medium. This gives rise to a counter-flow situation requiring a consistent description of behaviour of the two fluids -- ions and…
Thermal motions in the 2D Lennard-Jones liquid near solidification are studied at equilibrium and under shear flow conditions. At the temperatures of the study, the liquid is significantly aggregated. On times of few to few tens of…
Using molecular dynamics simulations, we study a liquid model which consists of particles interacting via a spherically-symmetric two-scale Jagla ramp potential with both repulsive and attractive ramps. The Jagla potential displays…
Ruthenium thin films can serve as protective caps for multi-layer extreme ultraviolet mirrors exposed to atomic hydrogen. Hydrogen permeation through ruthenium is problematic as it leads to blisters on the mirrors. H has been shown to…
Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding can lead to a smaller period for the self-assembled…
We study Coulomb drag between an active layer with a clean electron liquid and a passive layer with a pinned electron lattice in the regime of fast intralayer equilibration. Such a two-fluid system offers an experimentally realizable way to…