Related papers: Hydrogen diffusion in TiCr$_2$H$_x$ Laves phases: …
Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density…
We consider experimentally the instability and mass transport of a porous-medium flow in a Hele-Shaw geometry. In an initially stable configuration, a lighter fluid (water) is located over a heavier fluid (propylene glycol). The fluids mix…
In an attempt to bridge the gap between atomistic and continuum plasticity simulations of hydrogen in iron, we present three dimensional discrete dislocation plasticity simulations incorporating the hydrogen elastic stress and a hydrogen…
Computational models are used here for simulating diffusion-controlled redistribution of hydrogen that is picked up by zirconium-base nuclear fuel cladding during light water reactor operation. Axial localization of hydrogen, leading to…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
Sticking of H and D atoms on interstellar dust grains is the first step in molecular hydrogen formation, which is a key reaction in the InterStellar Medium (ISM). After studying the sticking coefficients of H2 and D2 molecules on amorphous…
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…
Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H$_2$ and D$_2$ diffusion through a hexagonal face shared by two large cages of clathrate…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
Former results for a Tight-Binding (TB) model of CuO planes in La2CuO4 are reinterpreted here to underline their wider implications. It is noted that physical systems being appropriately described by the TB model can exhibit the main…
Hydrogen is an efficient energy carrier that can be produced from renewable sources, enabling the transition towards CO2-free energy. Hydrogen can be stored for a long period in the solid-state, with suitable alloys. Ti-rich TiFe0.90…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…
Subsurface porous rocks have the potential to store large volumes of hydrogen (H$_2$) required for transitioning towards a H$_2$-based energy future. Understanding the flow and trapping behavior of H$_2$ in subsurface storage systems, which…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme conditions are challenging, often resulting in hard-to-interpret…
A two-field Hamiltonian gyrofluid model for kinetic Alfv\'en waves retaining ion finite Larmor radius corrections, parallel magnetic field fluctuations and electron inertia, is used to study turbulent cascades from the MHD to the sub-ion…
Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties is hindered by the difficulty in determining the atomic…