Hydrogen migration on the C60 fullerene

We investigate the migration barriers, transition states, and optimum migration paths of hydrogen on the C₆₀ fullerene using the ab initio density functional theory. Calculated energy barriers tend to be higher for non-local exchange-correlation functionals. We find that the migration between adsorption sites with the same energy has high migration barriers, and thus the initial stages of the H nucleation requires desorption–adsorption cycles. The migration barrier is reduced near another H adsorbate. The migration may be involved more in the later stages of the regio-selective hydrogenation of C₆₀. We find that the migration barriers are reduced by the presence of hydrogen sources, and the hydrogenating agents in the environment are required in order to reach the regio-selective hydrogenation of the C₆₀ fullerene.     

锆掺杂二氧化铀中氧缺陷扩散机制的密度泛函计算研究

应用基于量子力学的密度泛函计算和过渡态搜寻的CI-NEB方法,研究了锆掺杂前后二氧化铀晶格中氧空位和氧间隙本征缺陷的扩散机理,计算了扩散路径和扩散能垒。计算结果表明,锆掺杂使得氧空位缺陷<100>方向的扩散能垒降低了0.40 eV,氧间隙交换机制的扩散能垒降低了0.07 eV。锆掺杂后,氧空位远低于氧间隙缺陷的扩散能垒。最后分析了扩散过程中氧原子和金属原子之间的键长,说明锆掺杂导致点缺陷扩散能垒降低与晶格畸变密切相关。Oxygen vacancy and interstitial diffusion mechanisms in uranium dioxide doped with zirconium are investigated by the density functional theory calculations. The migration pathways and barriers are identified using the climbing-image nudge elastic band (CI-NEB) method. It is found that the vacancy migration barrier along the <100> direction decreases by about 0.40 eV, while the indirect interstitial migration barrier decreases by about 0.07 eV in the zirconium doped uranium dioxide. The oxygen vacancy migration barrier is far lower than the oxygen interstitial migration barrier in the uranium dioxide doped with zirconium. Based on the analysis of bond length of local structures during the migration of oxygen atoms, it is concluded that the lattice distortion may be responsible for the reduction of oxygen migration barrier.     

Energy of migration of monovalent ions in NaCl: An experimental and theoretical study

Experimental diffusion measurements show that migration enthalpies of Cl^?, Br^? and I^? in NaCl are comparable, while that of F^? is considerably lower. Earlier studies had shown that migration enthalpies of Na⁺, K⁺, Rb⁺ and Cs⁺ in NaCl were similar. The polarised point ion model predicts migration energies of ions (by vacancy mechanism) to monotonically increase with ion size, contrary to experiment. Inversely, the shell model calculations rightly predict the variation of migration energies with ionic size. Thus, migration energies by vacancy mechanism do not vary significantly for ions larger than the host ions. However, in the case of the small ions, Li⁺ and F^?, the migration energies by vacancy mechanism are much lower and in good agreement with experiment for F^?.     

Theoretical approaches to bird migration

Birds are often considered to be one of the best studied groups of organisms. However, only a few investigations have been devoted to a theoretical analysis of avian migration patterns in time and space. This paper is meant to be a first step into this direction. We start by presenting different types of observational data sets that are available and discuss their advantages and disadvantages for use in quantitative analysis of bird movement and migration. Based on ring recovery and satellite telemetry data we perform a statistical analysis of the migratory patterns of the white stork Ciconia ciconia. We find that standard methods from random walk theory can be applied, but have to be carefully interpreted and possibly modified to analyse migration movement data which are dominated by seasonal drift. Our analysis reveals two different modes of movement – fast, directed migration and slow, undirected resting. Furthermore, we present a conceptional network model of avian migration. In our model a number of discrete breeding, resting and wintering habitats are linked by migration in the form of seasonally driven transition probabilities that are described by a unimodal circular function of time. Our study emphasises the need for more rigorous quantitative data analysis and mathematical modelling to gain a better understanding of the dynamic processes of avian migration.     

Migration mechanisms of radionuclides from a clay repository toward adjacent aquifers and the surface

This article is a critical review of the current understanding of migration processes of solutes in clay. The major migration mechanisms are examined: advection through compaction, thermal convection, migration by hydrocarbon expulsion, gravitational flow, osmosis, molecular diffusion, hydrodynamic dispersion. Examples are taken from the Callovo-Oxfordian clays of the Paris basin in the Meuse/Haute Marne area, near Bure, where France is studying the feasibility of a potential nuclear waste disposal facility. Recent work on the helium distribution in the aquifers of the Paris Basin confirms the importance of molecular diffusion for solute transport in clays. Migration in aquifers is also described, and the major causes of uncertainties for solute migration are discussed. To cite this article: G. de Marsily et al., C. R. Physique 3 (2002) 945–959.     

Radiation-induced glide motion of interstitial clusters in concentrated alloys

We propose a mechanism for glide motion, i.e. one-dimensional (1D) migration, of interstitial clusters in concentrated alloys driven by high-energy particle irradiation. Interstitial clusters are fundamentally mobile on their respective 1D migration tracks, but in concentrated random alloys they are stationary at the position where the fluctuating formation energy achieves a local minimum. Irradiation changes the microscopic distribution of solute atoms through atomic displacement and recovery of the produced Frenkel pairs, which causes cluster 1D migration into a new stable position. In molecular dynamics simulations of interstitial clusters up to 217i in Fe–Cu alloys, stepwise 1D migration was observed under interatomic mixing or shrinkage of the cluster: a single 1D migration was induced by two exchanges per atom or cluster radius change by two interatomic distances. The 1D migration distance ranged up to several nanometers. We compared the frequency and distance of 1D migration with those for in situ observation using high-voltage electron microscopy, allowing for the extremely large rate of interatomic mixing and cluster shrinkage in the present simulation.     

Oxygen vacancy formation and migration in Sr- and Mg-doped LaGaO3: a density functional theory study

Oxygen vacancy formation and migration in La0.9Sr0.1Ga0.8Mg0.2O3-5 （LSGM） with various crystal symmetries （cubic, rhombohedral, orthorhombic, and monoclinic） are studied by employing first-principles calculations based on density functional theory （DFT）. It is shown that the cubic LSGM has the smallest band gap, oxygen vacancy formation energy, and migration barrier, while the other three structures give rise to much larger values for these quantities, implying the best oxygen ion conductivity of the cubic LSGM among the four crystal structures. In out calculations, one oxygen vacancy migration pathway is considered in the cubic and rhombohedral structures due to all the oxygen sites being equivalent in them, while two vacancy migration pathways with different migration barriers are found in the orthorhombic and monoclinic symmetries owing to the existence of nonequivalent O1 and 02 oxygen sites. The migration energies along the migration pathway linking the two 02 sites are obviously lower than those along the pathway linking the O1 and 02 sites. Considering the phase transitions at high temperatures, the results obtained in this paper can not only explain the experimentally observed different behaviours of the oxygen ionic conductivity of LSGM with different symmetries, but also predict the rational crystal structures of LSGM for solid oxide fuel cell applications.     

Scale-free human migration and the geography of social networks

The “gravitational law of social interaction”, by which the probability of a social link decreases inversely with the square of the geographic distance, has been recently documented. The source of this spatial property of social networks, however, is yet unknown. The formation of social links is related to human dynamics both on the day-to-day, typically small scale, level of mobility, and on larger scale migration (or reallocation) movements. In this study we analyze human migration patterns by investigating the migration of 46.8 million individuals across the US during 1995-2000. We find that the probability of migration decreases as a power law of the distance, with exponent −1. We show that this finding offers an explanation for the gravitational law of social interaction. Possible explanations and implications of the scale-free migration pattern are discussed.     

Global Migration Can Lead to Stronger Spatial Selection than Local Migration

The outcome of evolutionary processes depends on population structure. It is well known that mobility plays an important role in affecting evolutionary dynamics in group structured populations. But it is largely unknown whether global or local migration leads to stronger spatial selection and would therefore favor to a larger extent the evolution of cooperation. To address this issue, we quantify the impacts of these two migration patterns on the evolutionary competition of two strategies in a finite island model. Global migration means that individuals can migrate from any one island to any other island. Local migration means that individuals can only migrate between islands that are nearest neighbors; we study a simple geometry where islands are arranged on a one-dimensional, regular cycle. We derive general results for weak selection and large population size. Our key parameters are: the number of islands, the migration rate and the mutation rate. Surprisingly, our comparative analysis reveals that global migration can lead to stronger spatial selection than local migration for a wide range of parameter conditions. Our work provides useful insights into understanding how different mobility patterns affect evolutionary processes.     

Determination of sodium migration in sol-gel deposited titania films on soda-lime glass with r.f. glow discharge optical emission spectroscopy

Transparent TiO₂ films were produced via sol-gel spin and dip-coating techniques. Soda-lime glass (SLG) and SiO₂ precoated glass were used as substrates. The thin films were characterized by X-ray diffraction (XRD), X-ray reflectometry (XRR), optical profilometer and glow discharge optical emission spectroscopy (GD-OES). Na migration was detected in the amorphous TiO₂ films which are deposited on SLG substrates. In order to prevent sodium migration a barrier layer was introduced between TiO₂ film and glass. The beneficial role of this barrier layer on alkali migration is verified and the mechanism of prevention of migration is proposed relying on the results of GD-OES depth profile measurements.     

Entropy and enthalpy of formation and migration of lattice defects in Na(I)

The self-diffusion coefficients of Na⁺ and I^?, as well as the ionic conductivity, are measured in Na(I) single crystals, pure and doped with Ca²⁺ ions. The computer analysis of the whole set of data shows that the atom transport in Na(I) is ensured essentially by the free vacancies with a very small contribution (～4%) of the vacancy pairs. The thermodynamic parameters of vacancy formation and migration are derived by taking the long range interactions into account (activity coefficients on the concentrations and relaxation factors on the mobilities). The respective entropies of Schottky defect formation, cation migration and anion migration are equal to 7.64, 3.23 and 2.91 k while the corresponding enthalpies are equal to 2.00, 0.58 and 0.77 eV.     

Colored diffusion-limited aggregation for urban migration

In this paper we study the growth probability and cluster morphologies which emerge in an off-lattice, two-dimensional, colored diffusion-limited aggregation model for urban dynamics, particularly migration. To reach this goal, three immobile interacting clusters that include the geographical concept of gravity are studied by exact enumeration. In our simulations we find a strong correlation between the seed’s distance, migration rules and number of aggregated particles. The growth probability of a certain angular subset and its rate and route of convergence to a Normal distribution when migration cost is acting are also shown. We search how all the factors mentioned above determine the cluster morphologies.     

Evaluation of Stability and Sensitivity of Cell Fluorescent Labels When Used for Cell Migration

The directed migration of mammalian cells is a foundation of development and growth. A variety of processes such as tissue development, wound healing, pathogen recognition/destruction as well as cancer metastasis are the result of regulated or dysregulated cell migration. While the ability to measure a cell’s propensity to migrate has clinical relevance in several settings, no universal protocol has been established to measure cell migration. A variety of techniques are currently used to measure migration including manual counting, flow cytometry or Coulter counting, microfluidic devices, computerized spectroscopic methods, or the use of various tracking dyes interfaced with fluorescent or non-fluorescent plate readers. In order to expedite the measurement of migration, we compared several common cytoplasmic and lipophilic cell tracking dyes to determine the best dye for determining migration of rare population of cells. CellVue® Burgundy was found to be superior over calcein AM, Cell Tracker Green CMFDA (chloromethyl fluorescein diacetate), Vybrant CFDA (carboxy fluorescein diacetate succinimidyl ester) in its retention within cells, superior to CellVue® NIR 815, PKH67, and CM DiI with regard to signal to noise ratio, and superior to PKH26 with regard to instrument versatility.     

Stability and mobility of mono- and di-interstitials in alpha-Fe

We report a detailed ab initio study of the stability and migration of self-interstitial atoms (SIAs) and di-interstitials (di-SIAs) in alpha-Fe. The <110> dumbbell is confirmed to be the most stable SIA configuration, 0.7 eV below the <111> dumbbell. The lowest-energy migration path corresponds to a nearest-neighbor translation-rotation jump with a barrier of 0.34 eV. The most stable configuration for di-SIAs consists of <110> parallel dumbbells. Their migration mechanism is similar to that for SIAs, with an activation energy of 0.42 eV. These results are at variance with predictions from existing empirical potentials and allow one to reconcile theory with experiments.     

Single grain boundary migration

Various driving forces which cause migration of grain boundaries in bicrystals are discussed. The analysis of experimental data for migration of symmetrical tilt grain boundaries 37° <001> 5 in Fe-3 wt. % Si bicrystals indicates that the migration velocity is proportional to the driving force only for relatively fast boundary movement. The observed deviation from linearity might be related to segregation of impurities at the grain boundary.     

Migration of adatom adsorption on graphene using DFT calculation

DFT calculations of various atomic species on graphene sheet are investigated as prototypes for the formation of nano-structures on graphene. We investigate computationally the adsorption energies and migration energies in adsorption sites on graphene sheet for many atomic species, including transition metals, noble metals, nitrogen and oxygen, from atomic number 1 to 83, using the DFT calculation. The calculations are done for adatoms at three sites having symmetry, H6, B and T on a 3×3 super cell. For adsorption energy and migration energy, we performed a study that covered almost all the periodic table. The calculated results show that adsorption for metal and transition metal elements is mainly on the H6-site, whereas nonmetallic elements showed a tendency to adsorb on the B-site. When we consider a metal-graphene junction, not only the adsorption energy but also the migration energy is important. We estimate the minimum limit of the migration energy of the adatom. We found that 3d transition metals and some nonmetallic elements had very high migration energy. Our calculation will be very helpful for experimental groups that are considering the choice of electrode materials for metal-graphene junctions, and in designing nano devices, nano wires and nano switches.     

Atomistic simulation of the point defects in B2-type MoTa alloy

The formation and migration mechanisms of three different point defects (mono-vacancy, anti-site defect and interstitial atom) in B₂-type MoTa alloy have been investigated by combining molecular dynamics (MD) simulation with modified analytic embedded-atom method (MAEAM). From minimization of the formation energy, we find that the anti-site defects Mo_Ta and Ta_Mo are easier to form than Mo and Ta mono-vacancies, while Mo and Ta interstitial atoms are difficult to form in the alloy. In six migration mechanisms of Mo and Ta mono-vacancies, one nearest-neighbor jump (1NNJ) is the most favorable due to its lowest activation and migration energies, but it will cause a disorder in the alloy. One next-nearest-neighbor jump (1NNNJ) and one third-nearest-neighbor jump (1TNNJ) can maintain the ordered property of the alloy but require higher activation and migration energies, so the 1NNNJ and 1TNNJ should be replaced by straight [1 0 0] six nearest-neighbor cyclic jumps (S[1 0 0]6NNCJ) or bent [1 0 0] six nearest-neighbor cyclic jumps (B[1 0 0]6NNCJ) and [1 1 0] six nearest-neighbor cyclic jumps ([1 1 0]6NNCJ), respectively. Although the migrations of Mo and Ta interstitial atoms need much lower energy than Mo and Ta mono-vacancies, they are not main migration mechanisms due to difficult to form in the alloy.     

Behavior of hydrogen in stainless steel under irradiation

A nondestructive method of the simultaneous analysis of hydrogen and helium in combination with the technique of studying hydrogen migration provides fundamentally new information about the hydrogen behavior in metal-hydrogen systems: about hydrogen migration in metals directly under irradiation and about the mutual effect of implanted hydrogen and helium in constructional materials of nuclear and thermonuclear reactors. The irradiation of metals and alloys with ionizing radiation (ion beams, electrons, and x-ray quanta) causes intense hydrogen migration due to the excitation of electron states from metal-hydrogen bonds whose lifetime is sufficient for hydrogen to leave its regular positions and for nonequilibrium migration. Hydrogen migration over and escape from metals and alloys under the action of electrons and x-ray quanta with an energy below the threshold of defect formation are accompanied by the rearrangement of the defect structure of the material: the annealing of defects of the hydrogen origin due to the annihilation of defects (interstitial atoms and hydrogen-free vacancies). Hydrogen dissolved in metals and alloys reduces the trapping coefficient of the implanted helium, which is due to the formation of fine complexes HV and HV₂ and, as a result, to a decrease in the probability of formation of large vacancy complexes which are effective traps for helium.     

Si中30度部分位错弯结运动特性的分子模拟

首先使用分子动力学方法(MD)得出了左弯结(LK)和右弯结(RK)在不同温度和剪应力作用下的速度特性和运动过程.然后利用基于紧束缚势(TB)的nudged elastic band(NEB)方法计算LK和RK的迁移势垒.由计算结果得出,单个LK或RK的势垒很高,运动速度相对较慢;LK中的多弯结对结构和由RK分解产生的右弯结-重构缺陷(RC)能够加速位错运动;其中,RC能促进30°部分位错更快地迁移.     

The effect of temperature on the parameters of the phosphorescence spectrum of naphthalene in glassy toluene

The temperature shift and the shape of the 0–0 band of the phosphorescence spectrum of naphthalene in glassy toluene are studied in the presence and absence of excitation migration over triplet levels. In the absence of excitation migration, an increase in the temperature from 77 to 110 K has no effect on the position of the maximum of the 0–0 band and on its shape, which is a Gaussian. In the presence of migration, the shape of the 0–0 band at 77 K is non-Gaussian; upon heating to 110 K, it becomes Gaussian, and the band maximum is shifted toward the short-wavelength range by 35 cm^?1. It is shown that the reason for this is thermal activation of excitation transfer, in the course of excitation migration, to high-lying triplet levels within the range of their inhomogeneous broadening.