相关论文: First-principles study on various point defects fo…

Understanding the behavior of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors. Therefore, we use first-principles calculations to…

Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…

Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…

Low-energy hydrogen irradiation is known to induce bubble formation in tungsten, while its atomistic mechanisms remain little understood. Using first-principles calculations and statistical models, we studied the self-clustering behavior of…

First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function of temperature and chemical composition. Several…

We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results.…

The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…

The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…

The hydrogen atom theory is developed for the de Sitter and anti de Sitter spaces on the basis of the Klein-Gordon-Fock wave equation in static coordinates. In both models, after separation of the variables, the problem is reduced to the…

We calculate the atomic structure of hydrogen and helium, atoms and molecules in an intense magnetic field, analytically and numerically with a judiciously chosen basis.

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…

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…

Hydrogen, helium, silicates, and iron are key building blocks of rocky and gas-rich planets, yet their chemical interactions remain poorly constrained. Using first-principles molecular dynamics and thermodynamic integration, we quantify…

The first order perturbations of the energy levels of a hydrogen atom in central internal gravitational field are investigated. The internal gravitational field is produced by the mass of the atomic nucleus. The energy shifts are calculated…

The two-dimensional hydrogen-like atom in a constant magnetic field is considered. It is found that this is actually two separate problems. One for which the magnetic field causes an effective attraction between the nucleus and the electron…

First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…

Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…

We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…

An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that…

The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…