相关论文: Vacancy diffusion in the Cu(001) surface I: An STM…

Silicon dangling bonds (DBs) on an adsorbate-covered Si(100) surface can be created in a scanning tunneling microscope (STM) with high precision required for a number of applications. However, vacancies containing DBs can diffuse,…

We study the topological configurations and dynamics of individual point defect vacancies and interstitials in a two-dimensional colloidal crystal. Our Brownian dynamics simulations show that the diffusion mechanism for vacancy defects…

The hydrodynamics of crystals with vacancies is developed on the basis of local-equilibrium thermodynamics, where the chemical potential of vacancies plays a key role together with a constraint relating the concentration of vacancies to the…

The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H…

Diffusion and clustering of lattice vacancies in silicon as a function of temperature, concentration, and interaction range are investigated by Kinetic Lattice Monte Carlo simulations. It is found that higher temperatures lead to larger…

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 report the first study of the dynamics of point defects, mono and di-vacancies, in a confined 2-D colloidal crystal in real space and time using digital video microscopy. The defects are introduced by manipulating individual particles…

We use ab initio static relaxation methods and semi-empirical molecular-dynamics simulations to investigate the energetics and dynamics of the diffusion of adatoms, dimers, and vacancies on Cu(100). It is found that the dynamical energy…

The mean-first-passage-times (MFPTs) for a vacancy that diffuses (via one- and six-jump cycles) in a two dimensional ordered binary alloy are evaluated using the properties of random walks on networks. We investigate the effect of…

The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…

Aims. Atomic diffusion, including the effect of radiative accelerations on individual elements, leads to important variations of the chemical composition inside the stars. The accumulation in specific layers of the elements, which are the…

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…

To locate the position and characterize the dynamics of a vacancy in a crystal, we propose to represent it by the ground state density of a quantum probe quasi-particle for the Hamiltonian associated to the potential energy field generated…

Melting behaviors of defective crystals under extreme conditions are theoretically investigated using the statistical moment method. In our theoretical model, heating processes cause missing atoms or vacancies in crystal structures via…

Dislocations can climb out of their glide plane by absorbing (or emitting) point defects (vacancies and self-interstitial atoms (SIAs)). In contrast with conservative glide motion, climb relies on the point defects' thermal diffusion and…

Diffusional jumps can produce fluctuating electric field gradients at nuclei of jumping atoms. Using perturbed angular correlation of gamma rays (PAC), jumps of probe atoms cause nuclear quadrupole relaxation that can be fitted to obtain…

We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular dynamics simulations. The <111>-split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other <111> directions as the…

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…

We performed molecular dynamics simulations of coalescence of two vacancies in a tungsten (W) crystal to elucidate the effect of temperature and hydrogen atoms. Simulations were performed for two types of vacancy structures, $\mathrm{V}_9 +…

The interaction between vacancies and edge dislocations in face centered cubic metals (Al, Au, Cu, Ni) is studied at different length scales. Using empirical potentials and static relaxation, atomic simulations give us a precise description…