相关论文: Threshold concentration for H blistering in defect…
Nitric oxide is an open-shell molecule abundantly detected in the interstellar medium. A precise modeling of its radiative and collisional processes opens the path to a precise estimate of its abundance. We present here the first rate…
A series of MD and DFT simulations were performed to investigate hydrogen self-clustering and retention in tungsten. Using a newly develop machine learned interatomic potential, spontaneous formation of hydrogen platelets was observed after…
The formation of hydrides by gas-phase reactions between H2 and a heavy element atom is a very selective process. Reactions with ground-state neutral carbon, oxygen, nitrogen, and sulfur atoms are very endoergic and have high energy…
A Bose-Einstein condensate is the ground state of a dilute gas of bosons, such as atoms cooled to temperatures close to absolute zero. With much smaller mass, excitons (bound electron-hole pairs) are expected to condense at significantly…
A number of intriguing phenomena, including exciton condensation, orbital ordering, and emergence of chirality, have been proposed to accompany charge-density-wave (CDW) formation in the layered transition metal dichalcogenide…
We measured the temperature dependent equilibrium vacancy concentration using in-situ positron annihilation spectroscopy in order to determine the enthalpy $H_\text{f}$ and entropy $S_\text{f}$ of vacancy formation in elementary fcc-La. The…
The majority of hydrogen in the interstellar medium (ISM) is in atomic form. The transition from atoms to molecules and, in particular, the formation of the H$_2$ molecule, is a key step in cosmic structure formation en route to stars.…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with…
A tension increment after sputter deposition of 1 nm of WSi2 onto sputtered Si was observed at low Ar gas pressures. Wafer curvature data on multilayers were found to have a periodic variation corresponding to the multilayer period, and…
Molecular outflows contributing to the matter cycle of star forming galaxies are now observed in small and large systems at low and high redshift. Their physical origin is still unclear. In most theoretical studies only warm ionised/neutral…
A GW calculation based on a truncated Coulomb interaction with an added small q limit was applied to 2D van der Waals heterolayered structures, and the Kane dispersion model was used to determine the accurate band gap edge. All ab initio…
The attenuation and quenching of H$_2$/O$_2$ detonations transmitted across a column of cylinders were studied experimentally and analytically at sub-atmospheric pressures. Two distinct transmission regimes were observed: successful…
We use resonant X-ray scattering at the nickel L$_{2,3}$ edges to investigate the interplay between orbital degrees of freedom and charge density waves (CDW) in the superconductor BaNi$_2$(As$_{1-x}$P$_x$)$_2$. Both the incommensurate and…
Charge density wave (CDW) is a spontaneous spatial modulation of electric charges in solids whose general microscopic descriptions are yet to be completed. Layered kagome metals of $A$V$_3$Sb$_5$ ($A$ = K, Rb, Cs) provide a unique chance to…
The formation of a charge density wave state is characterized by an order parameter. The way it is established provides unique information on both the role that correlation plays in driving the charge density wave formation and the…
Precursor powders of BaMg2-xCoxFe16O27 with (x = 0.0, 1.0, and 2.0) were prepared using high-energy ball milling, and the effects of chemical composition and sintering temperature on the structural and magnetic properties were investigated…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
Direct collapse black holes (DCBHs) are excellent candidates as seeds of supermassive black holes (SMBHs) observed at $z \gsim 6$. The formation of a DCBH requires a strong external radiation field to suppress $\rm H_2$ formation and…
We present the modeling results of deuterium fractionation of water ice, H2, and the primary deuterium isotopologues of H3+ adopting physical conditions associated with the star and planet formation process. We calculated the deuterium…