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We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
A study of the mobility of n-doped wurtzite III-Nitrides is reported. We have determined the nonequilibrium thermodynamic state of the III-Nitrides systems, driven far away from equilibrium by a strong electric field, in the steady state,…
Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and kinetic Monte Carlo study of macroscopic diffusion…
The structure, magnetic properties, and lattice dynamics of ordered Fe-Pt alloys with three stoichiometric compositions, Fe$_3$Pt, FePt and FePt$_3$, have been investigated using the density functional theory. Additionally, the existing…
Structure and dynamics at soft-matter interfaces play an important role in nature and technical applications. Optical single-molecule investigations are non-invasive and capable to reveal heterogeneities at the nanoscale. In this work we…
This work derives the Navier--Stokes hydrodynamic equations for a model of a confined, quasi-two-dimensional, $s$-component mixture of inelastic, smooth, hard spheres. Using the inelastic version of the revised Enskog theory, macroscopic…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
The response of ionic solutions to time-varying electric fields, quantified by a frequency-dependent conductivity, is essential in many electrochemical applications. Yet, it constitutes a challenging problem due to the combined effect of…
In this communication we report the fluorine ion dynamics in mixed alkali oxyfluro vanadate glasses. We have measured the electrical conductivity using impedance spectroscopy technique Room temperature conductivity falls to 5 orders of…
The measured magnetization dynamics of ferromagnetic iron--cobalt Fe$_{1-x}$Co$_x$ alloys show a strong dependence on the alloy composition, especially near $x=0.25$. Here, we calculate from first principles the electron-phonon coupling…
Biological functionality of cellular aggregates is largely influenced by the activity and displacements of individual constituent cells. From a theoretical perspective this activity can be characterized by hydrodynamic transport…
Static and dynamic structure factors and various transport coefficients are computed for a Lennard-Jones model of a binary fluid (A,B) with a symmetrical miscibility gap, varying both temperature and relative concentration of the mixture.…
Aliovalent rare earth substitution into the alkaline earth site of CaFe2As2 single-crystals is used to fine-tune structural, magnetic and electronic properties of this iron-based superconducting system. Neutron and single crystal x-ray…
Ferroelectrics and ionic conductors are important functional materials, each supporting a plethora of applications in information and energy technology. The underlying physics governing their functional properties is ionic motion, and yet…
We investigate in detail the initial susceptibility, magnetization curves, and microstructure of ferrofluids in various concentration and particle dipole moment ranges by means of molecular dynamics simulations. We use the Ewald summation…
We study the contribution of advection by thermal velocity fluctuations to the effective diffusion coefficient in a mixture of two identical fluids. The steady-state diffusive flux in a finite system subject to a concentration gradient is…
Dynamic conductivity of the one-dimensional ion conductor is investigated at different values of the interaction constant between particles and the modulating field. The consideration is based on the hard-core boson lattice model.…
We have performed optical microscopy, micro-photoelectron spectroscopy, and micro-Raman scattering measurements on Y$_{0.63}$Ca$_{0.37}$TiO$_3$ single crystals in order to clarify the interplay between the microstructure and the temperature…
Polaron-mediated charge transport in {\alpha}-Fe2O3 plays a central role in its performance as a gas-sensing material, yet the atomistic interaction between surface adsorbates and polarons remains insufficiently understood. Here, density…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…