相关论文: Helium Behavior in Oxide Nuclear Fuels: First Prin…
This study explores a simplified one-dimensional subchannel of a graphite-moderated nuclear reactor operating with a gaseous core in steady-state conditions, reproducing a neutronic-thermal-fluid-dynamics coupled problem with thermal…
Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, recent observation of FeO2 shed another…
We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crystal habit with the oxygen chemical potential allow for a…
Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale…
Intrinsic electron- and hole-phonon interactions are investigated in monolayer transition metal dichalcogenides MX$_2$ (M=Mo,W; X=S,Se) based on a density functional theory formalism. Due to their structural similarities, all four materials…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give results in agreement with some experimental data and then one…
We present experimental results of $\mu$--atomic and $\mu$--molecular processes induced by negative muons in pure helium and helium--deuterium mixtures. The experiment was performed at the Paul Scherrer Institute (Switzerland). We measured…
The formation of hydrogen-like muonium (Mu) has been studied as a function of implantation energy in intrinsic Si, thin films of condensed van der Waals gases (N2, Ne, Ar, Xe), fused and crystalline quartz and sapphire. By varying the…
Central collisions induced by high energy radioactive beams can be used as a novel means to obtain crucial information about the high density ({\rm HD}) behaviour of nuclear symmetry energy. This information is critical for understanding…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…
W-O deposits with complex morphologies and significant He contents will growth on the surface of plasma facing components exposed to He discharges. To mimic the re/co-deposition process, W-O-He coatings were produced by implanting He+ ions…
We have used a combination of density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(110). We find that the overall energy barrier for NH3 + O…
Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…
We investigate the behavior of the collective excitations of adsorbed $^4$He in an ordered hexagonal mesopore, examining the crossover from a thin film to a confined fluid. Here we present the inelastic scattering results as a function of…