Related papers: Elucidating the initial steps in {\alpha}-uranium …
The vision of a hydrogen economy demands efficient platforms to close the gap between sustainable proton sources and solid-state hydrogen carriers. Metal hydrides serve as key carriers, yet their synthesis remains constrained by the…
A number of transition metal hydrides with close-packed metal sublattices of fcc or hcp structures with hydrogen in octahedral interstitial positions were obtained by the high-pressure hydrogen technique described by Ponyatovskii et al,…
The electronic structure and thermodynamical properties of uranium trihydrides ($\alpha$-UH$_{3}$ and $\beta$-UH$_{3}$) have been studied using first-principles density functional theory. We find that inclusion of strong electronic…
Understanding water-metal interactions is central to disciplines spanning catalysis, electrochemistry, and atmospheric science. Monolayer ice phases are well established on hydrophilic surfaces, where strong water-substrate interactions…
The molecular mechanism of the solvent motion that is required to instigate the protein structural relaxation above a critical hydration level or transition temperature has yet to be determined. In this work we use quasi-elastic neutron…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
When H, the lightest, smallest and most abundant atom in the universe, makes its way into a high-strength alloy (>650 MPa), the material's load-bearing capacity is abruptly lost. This phenomenon, known as H embrittlement, was responsible…
The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…
We report first-principles density functional theory studies of native defects in lithium borohydride (LiBH$_{4}$), a potential material for hydrogen storage. Based on our detailed analysis of the structure, energetics, and migration of…
Reactions on surfaces play an important role in many technological applications. Since these processes are often rather complex, one tries to understand single steps of these complicated reactions by investigating simpler system. In…
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain…
A mechanism is proposed for initial stage of instability development that can induce the fragmentation of nuclear matter, arising as a result of collisions of non-relativistic heavy nuclei. Collision of heavy nuclei is simulated as a…
Swelling of uranium dioxide with ingrowth of defects by irradiation is not fully understood. Experimental and theoretical groups have attempted to explain this phenomenon with various complex theories. In this study, experimental lattice…
A class of iridium hydrides, IrH_x (x=0.5, 1-4, 6), is calculated at ab-initio level using the DFT. A number of hydrides are predicted to stabilize in the excess hydrogen environment and upon compression. The threshold pressure for…
Experiments carried out at our laboratories have led to observing a new type of electrification, now called surface photocharging. For a consistent description, we are weighing carefully the experimental evidence against the common…
Fractures are a critical process in how materials wear, weaken, and fail whose unpredictable behavior can have dire consequences. While the behavior of smooth cracks in ideal materials is well understood, it is assumed that for real,…
Underground storage of hydrogen and ammonia in geological formations is essential for renewable energy integration, but salt precipitation during gas injection may threaten storage performance. While extensively studied for CO2 systems,…
The mechanism of cold- and pressure-denaturation are matter of debate. Some models propose that when denaturation occurs more hydrogen bonds between the molecules of hydration water are formed. Other models identify the cause in the density…