相关论文: Hydrogen and vacancy clustering in zirconium
The phase behavior of hydrocarbon fluids confined in porous media has been reported to deviate significantly from that in the bulk environment due to the existence of sub-10nm pores. Though experiments and simulations have measured the…
Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy…
In the fcc lattice of Pd, hydrogen occupies octahedral interstitial positions with cubic symmetry. One could therefore expect that in dilute solid H solutions in Pd the fundamental band of optical H vibrations should be reduced to a narrow…
A generic Hamiltonian, which incorporates the effect of the orbital contraction on the hopping amplitude between the nearest sites, is studied both analytically at the weak coupling limit and numerically at the intermediate and strong…
The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…
Arecibo mapping is reported of the neutral hydrogen distribution along selected directions out from the centers of two small High Velocity Clouds (HVC), W486 and W491. Both HVCs have a small inner region where the neutral hydrogen column…
We report a computational first-principles study of positron trapping at vacancy defects in metals and semiconductors. The main emphasis is on the energetics of the trapping process including the interplay between the positron state and the…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
Probing the $\alpha$ cluster of $^{16}$O with the relativistic $^{16}$O+$^{16}$O collisions has raised great interest in the heavy ion community. However, the effects of the $\alpha$ cluster on the soft hadron observables vary largely among…
We examine the behaviour of hydrogen ions, atoms and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U centre, with positive H ions preferring to sit off-center on inter-layer bonds and…
We solve the stochastic equations for a cluster of parallel bonds with shared constant loading, rebinding and the completely dissociated state as an absorbing boundary. In the small force regime, cluster lifetime grows only logarithmically…
The existence of intrinsic vacancies in cubic (monoclinic) TiO suggests opportunity for hydrogen absorption, which was addressed in recent experiments. In the present work, based on first principle calculations, the preferences are studied…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…
The rheological properties of suspensions containing high solid fractions are investigated. Attention is focused on viscosity of silicate and magmatic melt systems. A general empirical equation which describes the relative viscosity of…
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…
Three-dimensional hydrodynamical simulations are used to investigate the structural stability of cooling flows that are episodically heated by jets from a central AGN. The radial profile of energy deposition is controlled by (a) the power…
The purpose of this work is to investigate the spectral properties of the developed isotropic (non-Alfven) MHD turbulence stationary excited by an external force, which injects the cross helicity into the flow simultaneously with the…
Nanoscaling interstitial metal hydrides offers opportunities for hydrogenation applications by enhancing kinetics, increasing surface area, and allowing for tunable properties. The introduction of interfaces impacts hydrogen absorption…
In this paper we develop a formalism for incorporating hadron loops in the quark model. We derive expressions for mass shifts, continuum components and mixing amplitudes of "quenched" quark model states due to hadron loops, as perturbation…