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Diffusion models provide expressive priors for forecasting trajectories of dynamical systems, but are typically unreliable in the sparse data regime. Physics-informed machine learning (PIML) improves reliability in such settings; however,…
Migration of hydrogen and hydride formation under thermal gradient leads to hydrogen redistribution in certain metals. These metals include zirconium, titanium, hafnium and their alloys with tendency to form hydrides. A computational method…
Hydrogen loss from a-SiNx:H films under irradiation with 100 MeV Ag7+ ions using elastic recoil detection analysis (ERDA) experiments is reported. The results are explained under the basic assumptions of the molecular recombination model.…
Recently, magnetic order in highly oriented pyrolytic graphite (HOPG) induced by proton broad- and microbeam irradiation was discovered. Theoretical models propose that hydrogen could play a major role in the magnetism mechanism. We…
High-pressure metal superhydrides have attracted intense scientific interest due to their remarkable superconducting properties. While superconductivity is known to be sensitive to material composition, compositional variability is often…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
Hydrous and nominally anhydrous minerals (NAMs) are a fundamental class of solids of enormous significance to geophysics. They are the water carriers in the deep geological water cycle and impact structural, elastic, plastic, and…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
The temperature anomalies in the Earth's mantle associated with thermal convection1 can be inferred from seismic tomography, provided that the elastic properties of mantle minerals are known as a function of temperature at mantle pressures.…
The insulator-to-metal transition in dense fluid hydrogen is an essential phenomenon to understand gas giant planetary interiors and the physical and chemical behavior of highly compressed condensed matter. Using fast laser spectroscopy…
The hybrid perovskites are coordination frameworks with the same topology as the inorganic perovskites, but with properties driven by different chemistry, including host-framework hydrogen bonding. Like the inorganic perovskites, these…
In this paper we present kinetic properties such as migration and decomposition barriers of hydrogen defects in silicon calculated by Density Functional Theory (DFT) based methods. We study the following defects: H atoms (H) and ions (H+,…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic {\alpha}-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show…
In the framework of our extensive modeling study of the spectral evolution of white dwarfs, we present here a new set of detailed calculations of the transport of residual hydrogen in helium-rich white dwarfs. First, we investigate the…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
Atomic diffusion in solids is an important process in various phenomena. However, atomistic simulations of diffusion processes are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of…
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…
Lakshtanov et al. (2007) showed that incorporation of aluminum and some water into SiO2 significantly reduces the post-stishovite transition pressure in SiO2. This discovery suggested that the ferroelastic post-stishovite transition in…
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…