Related papers: Machine Learning Potentials for Hydrogen Absorptio…
Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…
Recent cutting-edge experiments have provided {\it in situ} structure characterization and measurements of the pressure ($P$), density ($\bar{\rho}$) and temperature ($T$) of shock compressed silicon in the 100 GPa range of pressures and…
We have developed a machine learning-based interatomic potential (MLIP) for the quaternary MoNbTaW (R4) and quinary MoNbTaTiW (R5) high entropy alloys (HEAs). MLIPs enabled accurate high throughput calculations of elastic and mechanical…
In this work, TiFe-based alloys have been developed according to the stoichiometry Ti1-xAxFe1-yBy (A \equiv Zr; B \equiv Mn, V). The hydrogen solubility properties have been investigated to develop dynamic hydrides of Ti-based alloys for…
High-intensity laser plasma interactions create complex computational problems because they involve both fluid and kinetic regimes, which need models that maintain physical precision while keeping computational speed. The research…
The discovery of the high temperature superconducting state in compounds of hydrogen, carbon and sulfur with the critical temperature (Tc) of 288 K at high pressure is an important milestone towards room-temperature superconductors. Here,…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
Machine learning interatomic potentials (MLIPs) are often trained with on-the-fly active learning, where sampled configurations from atomistic simulations are added to the training set. However, this approach is limited by the high…
Electron stimulated desorption of cyclopentene from the Si(100)-2x1 surface is studied experimentally with cryogenic UHV STM and theoretically with transport, electronic structure, and dynamical calculations. Unexpectedly for a saturated…
The development of alloys that are hydrogenated and dehydrogenated quickly and actively at room temperature is a challenge for the safe and compact storage of hydrogen. In this study, a new high-entropy alloy (HEA) with AB-type…
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…
Absorption lines from molecular hydrogen ($\rm H_2$) in the spectra of background sources are a powerful probe of the physical conditions in intervening cold neutral medium. At high redshift, $z>2$, $\rm H_2$ lines are conveniently shifted…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
Measuring rest-frame ultraviolet rotational transitions from the Lyman and Werner bands in absorption against a bright background continuum is one of the few ways to directly measure molecular hydrogen (H2). Here we report the detection of…
Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
We present theoretical and experimental studies of superconductivity and low temperature structural phase boundaries in lithium. We mapped the structural phase diagram of 6Li and 7Li under hydrostatic conditions between 5 top 55GPa and…
Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and often deteriorates in transition-state…
High resolution optical (HIRES/Keck) and UV (STIS/HST) spectra, covering a large range of chemical transitions, are analyzed for three single-cloud weak MgII absorption systems along the line of sight toward the quasar PG 1634+706. Weak…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
Interatomic potentials are key to uncovering microscopic structure-property relationships, essential for multiscale simulations and high-throughput experiments. For metallic glasses, their disordered atomic structure makes the development…