Related papers: First-principles study of temperature-dependent di…
The properties of helium-filled nanopores in amorphous silicon are elucidated by combining theoretical knowledge of helium electronic structure with the results of Scanning Transmission electron microscopy/electron energy loss spectroscopy…
Helium spin echo experiments combined with ab initio-based Langevin molecular dynamics simulations are used to quantify the adsorbate-substrate coupling during the thermal diffusion of Na atoms on Cu(111). An analysis of trajectories within…
-We have performed a new efficient method to calculate numerically the transport coefficients at high temperature. The collision theory was treated to study singularities that occur when evaluating the collision cross section. The transport…
Recently, CoSi has been identified to have unconventional electronic topology due to lack of inversion center in its B20 cubic structure. The electronic topology has been reported to be present at three nodal points found in the band…
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…
Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…
Diffusion of Ga adatom at the As rich, low temperature c(4$\times$4) reconstructions of GaAs(001) surface is analyzed. We use known energy landscape for the motion of Ga adatom at two different $\alpha$ and $\beta$ surface phases to…
In part I, we presented the ring-polymer instanton with explicit friction (RPI-EF) method and showed how it can be connected to the \textit{ab initio} electronic friction formalism. This framework allows the calculation of tunneling…
A non-equilibrium thermodynamics model able to analyze the combined effect of diffusion and adsorption in porous materials is proposed. The model considers the coupled dynamics of the diffusive phase, described by a diffusion type equation,…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
We report accurate quantum calculations of the sieving of Helium atoms by two-dimensional (2D) graphtriyne layers with a new interaction potential. Thermal rate constants and permeances in an ample temperature range are computed and…
With the use of thermodynamics and general equilibrium conditions only, we study the entropy of a fluid in the vicinity of the critical point of the liquid-vapor phase transition. By assuming a general form for the coexistence curve in the…
We study the diffusion process in binary mixtures using transition probabilities that depend on a mean-field potential. This approach reproduces the Darken equation, a relationship between the intrinsic and the tracer diffusion…
We study the thermodynamics of helium at densities relevant for white dwarf physics. We find evidence that, as the temperature is increased, there is first a first order transition between two superconducting phases followed by a second…
In these proceedings, we compute the heavy quark momentum diffusion coefficient using QCD effective kinetic theory for a plasma going through the bottom-up thermalization scenario until approximate hydrodynamization. This transport…
In the previous paper [Nenashev et al., arXiv:0912.3161] an analytical theory confirmed by numerical simulations has been developed for the field-dependent hopping diffusion coefficient D(F) in one-dimensional systems with Gaussian…
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy…
Grazing incidence fast atom diffraction at crystal surfaces (GIFAD or FAD) has demonstrated coherent diffraction both at effective energies close to one eV ($\lambda_\perp\approx$ 14 pm for He) and at elevated surface temperatures offering…
We calculate the thermomechanical properties of $\alpha$-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasi-harmonic…