Related papers: Visualization of one-dimensional diffusion and spo…
Diffusion processes govern fundamental phenomena such as phase transformations, doping, and intercalation in van der Waals (vdW) bonded materials. Here, we quantify the diffusion dynamics of W atoms by visualizing the motion of individual…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…
We present a new method for the approximate solution of the strongly coupled, nonlinear stress-diffusion problem that appears when modeling hydrogen transport in metals. The most salient feature of the proposed approximation is that it is…
Understanding diffusion of large solutes such as hydrogen and lithium in solids is of paramount importance for energy storage in metal hydrides and advanced batteries. Due to its high gravimetric and volumetric densities, magnesium is a…
Single crystals of Na$_{0.5}$CoO$_2$ were obtained through a flux method followed by de-intercalation of sodium. The Na$_{0.5}$CoO$_2$ samples were found to be vulnerable to water in the air and a hydration process in which H$_2$O molecules…
First-order phase transitions in solids are notoriously challenging to study. The combination of change in unit cell shape, long range of elastic distortion, and flow of latent heat leads to large energy barriers resulting in domain…
Two-dimensional hybrid perovskites are currently in the spotlight of condensed matter and nanotechnology research due to their intriguing optoelectronic and vibrational properties with emerging potential for light-harvesting and -emitting…
Vanadium dioxide (VO$_2$) has received significant interest in the context of nanophotonic metamaterials and memories owing to its reversible insulator-metal transition associated with significant changes in its optical and electronic…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
When applying a voltage bias across a thin nanopore, localized Joule heating can lead to single bubble nucleation, offering a unique platform for studying nanoscale bubble behavior, which is still poorly understood. Accordingly, we…
Vanadium dioxide (VO$_2$) is central in the study of ultrafast photoinduced insulator-to-metal phase transitions in strongly correlated materials, and a primary candidate for next-generation light-driven devices. However, the physical…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…
We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H2) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular lattice. In order…
We simulate liquid water between hydrophobic walls separated by 0.5 nm, to study how the diffusion constant D_\parallel parallel to the walls depends on the microscopic structure of water. At low temperature T, water diffusion can be…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
Strongly correlated materials that exhibit an insulator-metal transition are key candidates in the search for new computing platforms. Understanding the pathways and timescales underlying the electrically-driven insulator-metal transition…