Search results for "Surface diffusion"

Monte Carlo Calculations on Phase Transitions in Adsorbed Layers

2007

Non-Arrhenius Behavior of Surface Diffusion Near a Phase Transition Boundary

1997

We study the non-Arrhenius behavior of surface diffusion near the second-order phase transition boundary of an adsorbate layer. In contrast to expectations based on macroscopic thermodynamic effects, we show that this behavior can be related to the average microscopic jump rate which in turn is determined by the waiting-time distribution W(t) of single-particle jumps at short times. At long times, W(t) yields a barrier that corresponds to the rate-limiting step in diffusion. The microscopic information in W(t) should be accessible by STM measurements.

Comment on “Finite-size scaling behavior of the tracer surface diffusion coefficient near a second-order phase transition” by F. Nieto et al.

2000

Anomalous surface diffusion of protons on lipid membranes.

2014

AbstractThe cellular energy machinery depends on the presence and properties of protons at or in the vicinity of lipid membranes. To asses the energetics and mobility of a proton near a membrane, we simulated an excess proton near a solvated DMPC bilayer at 323 K, using a recently developed method to include the Grotthuss proton shuttling mechanism in classical molecular dynamics simulations. We obtained a proton surface affinity of −13.0 ± 0.5 kJ mol−1. The proton interacted strongly with both lipid headgroup and linker carbonyl oxygens. Furthermore, the surface diffusion of the proton was anomalous, with a subdiffusive regime over the first few nanoseconds, followed by a superdiffusive re…

Role of Diffusion in Superplasticity and Brittleness of Fine-Grained Binary Eutectics

2005

Mechanical properties of interphase boundaries (IB), stability of defects and microstructure in heavily deformed binary eutectics (Al-Sn, Zn-Sn, Pb-Sn, Cd-Sn, Bi-Sn) have been investigated at room temperature. Experiments were carried out on atomically clean surfaces of alloys and on bimetallic joints with clean interface. It has been shown that after severe deformation the phases are strengthened and relaxation processes occur mainly on the boundaries in all eutectics. For superplastic eutectics with low interphase boundary energy the intensive development of the diffusion – controlled processes of self- healing, sintering, segregation and enveloping were observed. These diffusion processe…

Interface Diffusion Controlled Sintering of Atomically Clean Surfaces of Metals

2003

The electronic and atomic structure of SrTiO3, BaTiO3, and PbTiO3(001) surfaces: Ab initio DFT/HF hybrid calculations

2005

In our first-principles study, the electronic properties of the (001) surfaces of three key perovskite crystals, namely SrTiO"3 (STO), BaTiO"3 (BTO), and PbTiO"3 (PTO), have been calculated by means of the density functional theory (DFT) using the exchange-correlation functional containing ''hybrid'' of the non-local Hartree-Fock (HF) exchange, DFT exchange, and Generalized Gradient Approximation (GGA) correlation functionals, commonly known as B3PW. Such a technique allows us to get the optical bulk band gap very close to experiment unlike previous calculations of perovskites. Special attention is paid to careful calculations of the surface rumpling and change of the distances between thre…

Competition between surface reaction and diffusion of gold deposited onto ZrTe3

2003

Abstract Surface reaction and diffusion of gold, deposited onto the (0 0 1) ZrTe 3 van der Waals (vdW) surface, is studied by transmission electron and scanning tunneling microscopy. It is shown that both processes compete at temperatures as low as room temperature. In case of diffusion the deposited gold mostly disappears from the surface and intercalates into the vdW gaps of the substrate. Residual unreacted gold agglomerates are rather mobile and are often displaced by the scanning tip along the [1 0 0] direction of the substrate. In case of reaction, which usually takes place at somewhat higher substrate temperatures, grains of Zr 3 Te 2 , AuTe 2 and/or Au 2 Te 3 are formed. Contrary to…

Domain formation in monolayers

1995

For phospholipids at the air/water interface we demonstrate that molecular chirality in some, but not in all, cases influences the domain shapes. In other cases chirality in the head group region can cause a chiral structure considering the tail arrangement. This indicates head group ordering. Minute changes of the molecular structure may change domain morphology from circular to dendritic. This can be related to slight changes of the lattice structure. In case of a dendritic domain the chains are more tilted, the deviation from hexagonal symmetry is more pronounced, and hence the lattice anisotropy is larger. This can be understood also in view of recent simulations considering diffusion-l…

Modeling of surface vs. bulk ionic conductivity in fixed charge membranes

2003

A two-region model for describing the conductivity of porous fixed charge membranes is proposed. In the surface region, the conductivity is due to the mobile positive ions (counterions) around the negative fixed charges. In the pore center region, the conductive properties resemble those of the external electrolyte solution because the fixed charges are assumed to be effectively neutralized by the counterions in the surface region. Activation energies and surface diffusion coefficients are estimated by assuming that the counterion jump from a fixed charge group is the rate limiting process for surface transport. The barrier energy for this jump is calculated using a simple electrostatic mod…