相关论文: Surface diffusion coefficients by thermodynamic in…

We discuss the molecular diffusion transport in infinitely dilute liquid solutions under non-isothermal conditions. This discussion is motivated by an occurring misinterpretation of thermodynamic transport equations written in terms of…

We propose a one-dimensional (1D) diffusion equation (heat equation) for systems in which the diffusion constant (thermal diffusivity) varies alternately with a spatial period $a$. We solve the time evolution of the field (temperature)…

Electromigration-induced flow of islands and voids on the Cu(001) surface is studied at the atomic scale. The basic drift mechanisms are identified using a complete set of energy barriers for adatom hopping on the Cu(001) surface, combined…

We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…

The diffusion of two dimensional adatom islands (up to 100 atoms) on Cu(111) has been studied, using the self-learning Kinetic Monte Carlo (SLKMC) method [1]. A variety of multiple- and single-atom processes are revealed in the simulations,…

Motivated by recent research of Nikitin et al. (J.Phys.D vol. 49, 055301(2009)), we examine the effects of interatomic interactions on adatom surface diffusion. By using a mean-field approach in the random walk problem, we derive a…

The Arrhenius crossover temperature, $T_{A}$, corresponds to a thermodynamic state wherein the atomistic dynamics of a liquid becomes heterogeneous and cooperative; and the activation barrier of diffusion dynamics becomes…

We present a model to study the statistics of a single structureless quantum particle freely moving in a space at a finite temperature. It is shown that the quantum particle feels the temperature and can exchange energy with its environment…

Any evolving system can change of state via thermal mechanisms (hopping a barrier) or via quantum tunneling. Most of the time, efficient classical mechanisms dominate at high temperatures. This is why an increase of the temperature can…

We report the prediction of temperature-dependent diffusion coefficients of interstitial hydrogen, deuterium, and tritium atoms in $\alpha$-Ti using transition state theory. The microscopic parameters in the pre-factor and activation energy…

Configuration transitions of individual molecules and atoms on surfaces are traditionally described with energy barriers and attempt rates using an Arrhenius law. This approach yields consistent energy barrier values, but also attempt rates…

In this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si(001) surface. Two different Cu sources are considered: depositing Cu from vacuum, and…

We analyse diffusion at low temperature by bringing the fluctuation-dissipation theorem (FDT) to bear on a physically natural, viscous response-function R(t). The resulting diffusion-law exhibits several distinct regimes of time and…

Nonperturbative expressions are derived for the angular resolved energy transfer spectra in the quantum regime of multiphonon scattering of inert gas atoms from surfaces. Application to He atom scattering from a prototype heatbath…

A combination of experimental techniques and molecular dynamics (MD) computer simulation is used to investigate the diffusion dynamics in Al80Ni20 melts. Experimentally, the self-diffusion coefficient of Ni is measured by the long-capillary…

While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…

Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…

Diffusion of small particles is omnipresent in a plentiful number of processes occurring in Nature. As such, it is widely studied and exerted in almost all branches of sciences. It constitutes such a broad and often rather complex subject…

A microscopic model for thermal excitation of vibrational ground state of a molecule interacting with a condensed medium is developed. The master equation for evolution of occupancies of the vibrational levels is derived. The rate constant…

Deep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of saline aquifers is critical for modelling hydrogen storage. The…