相关论文: Machine Learning Potentials for Hydrogen Absorptio…

As demand for high-purity lithium surges with the growth of the electric vehicle (EV) industry, cost-effective extraction from lower-grade North American sources like the Smackover Formation is critical. These resources, unlike high-purity…

We study the distribution of hydrogen and various hydride configurations in realistic models of a-Si:H for two different concentration generated via experimentally constrained molecular relaxation approach (ECMR) [1]. The microstructure…

The hydrogen sorption performance of V55Ti21Cr17Fe7 and V55Ti21Mn17Fe7 alloys and their ribbons were evaluated by pressure composition temperature tests. Their hydrogen absorption kinetic properties were studied through hydrogen absorption…

We use a unique combination of electrochemical techniques to elucidate the dependency of hydrogen evolution reaction (HER) and absorption on pH and overpotential for iron and nickel. Impedance spectroscopy shows the dominance of the…

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.…

We report the results of the first-principles calculation on the intermediate compounds of LiBH$_4$. The stability of LiB$_3$H$_8$ and Li$_2$B$_n$H$_n (n=5-12)$ has been examined with the ultrasoft pseudopotential method based on the…

We present a high-resolution computer simulation study of the equation of state of ST2 water, evaluating the liquid-state properties at 2718 state points, and precisely locating the liquid-liquid critical point (LLCP) occurring in this…

Zr-based AB2-Laves phase type alloys containing the same type of A and B metals, have been prepared from pure elements by melting and subsequent re-melting under argon atmosphere by using a HF-induction levitation furnace. Characterization…

Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH$_4$, MgH$_{12}$ and MgH$_{16}$ are found to be…

The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…

A calibration of the mixing-length parameter in the local mixing-length theory (MLT) is presented for the lower part of the convection zone in pure-hydrogen atmosphere white dwarfs. The parameterization is performed from a comparison of 3D…

This article presents the reversible hydrogen storage capacities of Li-decorated Si6C14 and Si8C12 using Density Functional Theory (DFT). The chemical stabilities of the designed Si6C14Li6 and Si8C12Li4 nanocages are investigated using…

We use self-consistent kinetic/hydrodynamic models of the heliosphere to predict H I Lyman-alpha absorption profiles for various lines of sight through the heliosphere. These results are compared with Lyman-alpha absorption lines of six…

Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab-initio methods and compared to recent experimental results. We confirm that above 3000 K both processes are…

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…

The Laves phase skeleton in cast Mg-Al-Ca alloys is known to provide considerable strengthening. Laves phases such as CaMg$_2$ (C14), Ca(Al,Mg)$_2$ (C36), and CaAl2 (C15) have high melting points, high hardness at room and elevated…

Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally-guided materials science, surpassing traditional force fields due to their flexible functional form and superior accuracy in reproducing physical…

The metal-semiconductor-metal transition in dense lithium is considered as an archetype of interplay between interstitial electron localization and delocalization induced by compression, which leads to exotic electride phases. In this work,…

The Earth's mantle transition zone (MTZ) is widely recognized as a major water reservoir, exerting significant influence on the planet's water budget and deep cycling processes. Here, we employ crystal structure prediction and…

The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…