Defect structure and migration in Fe3O4

We present the results of a computer simulation study of the defect formation and migration energies in Fe₃O₄. Calculated Frenkel and Schottky energies are found to be similar in magnitude and both are considerably reduced by screening due to electron redistribution around the charged-defect species. The calculations also suggest that cation diffusion is mainly effected by a colinear interstitialcy mechanism at low P_o2 and by a simple octahedral vacancy mechanism at higher P_o2.     

基于简单碰撞理论煤粉燃烧动力学模型的研究-PART Ⅲ:氧气可达比表面积

根据不同温度下氧分子平均自由程的大小,比较了小孔、中孔和大孔中三种扩散速率与煤焦表面燃烧速度的大小.研究表明2000 K以内,颗粒表面分子扩散速率比氧化反应速率大1个数量级以上,过度扩散速率不小于氧化速率.温度小于1200K时,燃烧速率比Knudsen扩散速率小1～5个数量级,扩散孔径小于15～28 nm,反应主要在内外表面进行;1200～1600K时,燃烧速率与Knudsen扩散速率相当,扩散临界孔径28～38 nm,反应在外表面及浅层内表面进行;温度1600K以上时,Knudsen扩散速率比燃烧速率小1个数量级,孔径38～50 nm以下内表面上碳的氧化速度受扩散控制.煤焦的氧化主要发生在Knudsen扩散临界孔径10～50 nm以上的氧气可达表面上.     

Spiral tip meandering induced by excitability modulation

In this work, we introduce a spatiotemporal modulation for excitability into an excitable medium, the Barkley model. The modulation can make the spiral wave tip meandering. Various types of periodic spiral and quasiperiodic meandering spiral motions can be observed numerically by varying the modulation. And the theoretical analysis for the conditions of Hopf bifurcation, based on an ordinary-differential-equation (ODE) model, is applied to well explain the rich behaviors of numerical simulations.     

Hydrogen and deuterium diffusion in non-stoichiometric spinel

High pressure/temperature annealing experiments are used to determine diffusivities of H⁺ and D⁺ in non-stoichiometric spinel, a low-pressure analogue for nominally anhydrous minerals in Earth’s mantle. Data are fitted to the following Arrhenius law: Diffusivity (m²/s)?=?4?±?1?×?10^?12 exp(?54?±?2 kJ?mol^?1/RT). At low temperatures, H⁺ and D⁺ diffusion in non-stoichiometric spinel is charge balanced by flux of O vacancies, with infrared data consistent with protonation of both octahedral and tetrahedral O–O edges in non-stoichiometric spinel, and additional fine structure due to Mg–Al mixing and/or coupling of structurally incorporated H⁺ with cation vacancies. Absence of changes in the fine structure of O–H absorption bands indicates that H⁺ can become locally coupled and uncoupled to other defects during bulk diffusion. As such, proton conductivity in spinel group minerals, arising from faster flux of uncoupled H⁺, can only be calculated from H⁺ mobility data if the extent of defect coupling is constrained.     

Quantum qualitative dynamics

We describe our work on qualitative methods for visualizing the quantum eigenstates of systems with nonlinear classical dynamics. For two-degree-of-freedom systems, our approach is based on the use of generalized coherent states, and allows systems with nonoscillator kinematics to be investigated. The general approach is illustrated with two examples involving vibration-rotation interaction in polyatomic molecules. We apply the coherent states of the Lie groupH ₄SU(2) to define quantum surfaces of section for a model involving centrifugal coupling of a harmonic bend with molecular rotation, andSU(2)SU(2) coherent states to study two harmonic normal modes coupled to overall molecular rotation through coriolis interaction. In both systems, quantum states are visualized on the rotational surface of section and compared with the corresponding classical phase space structure. Striking classical-quantum correspondence is observed. We then describe recent results on the quantum states of (N 3)-dimensional systems of coupled nonlinear oscillators, which reveal a quantum delocalization that is reminiscent of classical Arnold diffusion.     

The attractor—basin portrait of a cellular automaton

Local space-time structures, such as domains and the intervening dislocations, dominate a wide class of cellular automaton (CA) behavior. For such spatially-extended dynamics regular domains, vicinities, and attractors are introduced as organizing principles to identify the discretized analogs of attractors, basins, and separatrices: structures used in classifying dissipative continuous-state dynamical systems. We describe the attractor-basin portrait of nonlinear elementary CA rule 18, whose global dynamics is largely determined by a single regular attracting domain. The latter's basin is analyzed in terms of subbasin and portal structures associated with particle annihilation. The conclusion is that the computational complexity of such CA is more apparent than real. Transducer machines are constructed that automatically identify domain and dislocation structures in space-time, count the number of dislocations in a spatial pattern, and implement an isomorphism between rule 18 and rule 90. We use a transducer to trace dislocation trajectories, and confirm that in rule 18, isolated dislocation trajectories, as well as a dislocation gas, agree extremely well with the classical model of annihilating diffusive particles. The CA efficiently transforms randomness of an initial pattern ensemble into a random walk of dislocations in space-time.     

Mechanism of proton anisotropic velocity distribution in the solar wind

Although it has been long that spacecraft observed the anisotropy of velocity protons in the solar wind, there is still not a reasonable explanation. In this paper we try to give an explanation from the diffusion plateau of protoncyclotron resonance predicted by the quasi-linear theory for the resonance between the protons and the parallel propagating waves. We consider the effect of dispersion relation on diffusion plateau and notice that the diffusion plateau we have got by using cold plasma dispersion relation accords with the density contours in the velocity phase space detected at 0.3 AU in fast solar wind. For explaining proton distributions obtained in the fast solar wind from 0.7 AU to 1 AU hot plasma dispersion relation should be considered. We also give a theoretical relation of proton thermal anisotropy A and plasma parameter β.     

A moving grid finite element method applied to a model biological pattern generator

Many problems in biology involve growth. In numerical simulations it can therefore be very convenient to employ a moving computational grid on a continuously deforming domain. In this paper we present a novel application of the moving grid finite element method to compute solutions of reaction–diffusion systems in two-dimensional continuously deforming Euclidean domains. A numerical software package has been developed as a result of this research that is capable of solving generalised Turing models for morphogenesis.     

Initial oxidation kinetics of copper (1 1 0) film investigated by in situ UHV-TEM

Previous studies of the initial stage of oxidation on clean single crystal of Cu(1 0 0) have been extended to the case of the Cu(1 1 0) surface. The dynamic observation of the nucleation and growth of Cu oxide by means of in situ ultra high vacuum transmission electron microscopy (UHV-TEM) shows a highly enhanced oxidation rate on Cu(1 1 0) surface as compared to Cu(1 0 0). The kinetic data on the nucleation and growth of the three-dimensional oxide islands agree well with our heteroepitaxial model of surface diffusion of oxygen.