Related papers: First-principles study of temperature-dependent di…
The transport of charged energetic particles in the presence of strong intermittent heliospheric turbulence is computationally analyzed based on known properties of the interplanetary magnetic field and solar wind plasma at 1 Astronomical…
Thermal decomposition behaviors of TiH2 powder under a flowing helium atmosphere and in a low vacuum condition have been studied by using in-situ EXAFS technique. By an EXAFS analysis containing the multiple scattering paths including H…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
The thermo-mechanical effect in superfluid helium is used to create an initial chemical potential difference, $\Delta \mu_0$, across a solid $^4$He sample. This $\Delta \mu_0$ causes a flow of helium atoms from one reservoir filled with…
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
We study finite-temperature magnetization transport in a one-dimensional anisotropic Heisenberg model, focusing in particular on the gapped phase. Using numerical simulations by two different methods, a propagation of localized wavepackets…
We investigate the ExB diffusion of fusion born \alpha particles in tokamak plasmas. We determine the transport regimes for a realistic model that has the characteristics of the ion temperature gradient (ITG) or of the trapped electron…
A model of charged hole-pair bosons, with long range Coulomb interactions and very weak interlayer coupling, is used to calculate the order parameter -Phi- of underdoped cuprates. Model parameters are extracted from experimental superfluid…
The coefficient of diffusion of hydrogen in crystalline silicon is calculated using tight-binding molecular dynamics. Our results are in good quantitative agreement with an earlier study by Panzarini and Colombo [Phys. Rev. Lett. 73, 1636…
We present first-principles theoretical determination of the three-body polarizability and the third dielectric virial coefficient of helium. Coupled-cluster theory and the full configuration interaction procedure were used to perform…
Diffusion of Cu adatoms and dimers on Cu(111) and Ag(111) surfaces is analyzed basing on ab-initio surface potentials. As compared to the simple single adatom jumps that alternate between two states, dimers undergo more complex diffusion…
The mass flux of a low-density granular binary mixture obtained previously by solving the Boltzmann equation by means of the Chapman-Enskog method is considered further. As in the elastic case, the associated transport coefficients $D$,…
A method for first principles predictions of observed temperature-dependent NQR spectra is presented using density functional theory (DFT) and the isobaric T-dependent NQR frequencies of 35Cl and 14N nuclei are computed for the two…
The propagation of incoherent elastic energy in a three-dimensional solid due to the scattering by many, randomly placed and oriented, pinned dislocation segments, is considered in a continuum mechanics framework. The scattering mechanism…
Temperature-dependent transport data, including diffusion coefficients and ionic conductivities, are routinely analysed by fitting empirical models such as the Arrhenius equation. These fitted models yield parameters such as the activation…
Hydrogenated amorphous carbon (a-C:H) has been proposed as one of the carbonaceous solids detected in the interstellar medium. Energetic processing of the a-C:H particles leads to the dissociation of the C-H bonds and the formation of…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
We present results of molecular dynamics simulations of the electron system on the surface of liquid helium. The simulations are done for 1600 electrons with periodic boundary conditions. Electron scattering by capillary waves and phonons…
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…