Defect turbulence in quasi-2D creeping dusty-plasma liquids

We report the intermittent and heterogeneous plastic structural rearrangement at the kinetic level in a quasi-2D creeping dusty-plasma Coulomb liquid through directly tracking each particle trajectory and measuring the evolution of each associated local bond-orientational order. The thermal agitation and external shear have comparable strengths. Their interplay with the Coulomb coupling enhances particle hopping, and induces the loss of local structural memory and avalanche-type excitation of topological defect clusters following the universal scaling behaviors of cluster size in xyt space, akin to the generic behavior of self-organized criticality. Increasing shear tends to reduce the aspect ratio of the temporal to the spatial spans of the defect cluster in xyt space.     

Structural signature of plastic deformation in metallic glasses

The structure feature of a model CuZr metallic glass during deformation is investigated by molecular dynamics simulations. A spatially heterogeneous irreversible rearrangement is observed in terms of nonaffine displacement. We find that regions with smaller nonaffine displacement have more Voronoi pentagons, while in those with larger nonaffine displacement other types of faces are more populated. We use the degree of local fivefold symmetry (LFFS) as the structural indicator to predict plastic deformation of local structures and find that the plastic events prefer to be initiated in regions with a lower degree of LFFS and propagate toward regions with a higher degree of LFFS.     

熔融Cu55团簇在铜块体中凝固过程的分子动力学模拟

应用基于嵌入原子势函数的分子动力学方法,模拟了嵌入在具有面心立方结构同质块体中的熔融Cu55团簇在不同急冷温度下微观结构的演变情况.通过计算熔融Cu55团簇的均方位移和原子平均能量随时间步的变化,并应用键对分析技术,分析了急冷温度对熔融Cu55团簇结构变化的影响.研究结果表明,由于受到块体结构的影响,在所研究的急冷温度范围内,熔融Cu55团簇在凝固过程中形成了以面心立方结构为主的微观结构.结晶过程是原子不断交换其位置的过程,团簇原子位置的重排敏感于温度的变化.随着急冷温度的升高,原子的扩散范围增大.在100,300和500 K三个较低的温度下有利于形成稳定的面心立方结构,但当急冷到100 K时,团簇中的原子在没有找到其最佳位置之前就已经完成晶化.在急冷到500 K时,团簇中的原子在块体中扩散充分,与块体中的原子形成理想的面心立方结构.在700,900和1100 K三个较高的温度上,局域结构表现为随时间步波动性变化.     

High temperature extended x-ray absorption fine structure study of multiferroic BiFeO(3)

Local atomic structure modifications around Fe atoms in polycrystalline multiferroic BiFeO(3) are studied by Fe K edge x-ray absorption spectroscopy as a function of temperature across the Néel temperature (T(N)?=?643?K) in order to reveal local structure modifications related to the magnetic transition. This work demonstrates that on crossing T(N) the local structure around Fe shows peculiar changes: the Fe-O bond lengths get shorter, the ligand symmetry increases and the Fe-O bond length disorder (σ(2)) deviates from Debye behaviour. These results suggest that the structural transition at the ferroelectric Curie temperature (T(C)?=?1103?K) is anticipated by early local rearrangement of the structure starting already at T(N).     

Heavy-mass fermi liquid near a ferromagnetic instability in layered ruthenates

Low temperature magnetic, thermal, and transport measurements in Ca2-xSrxRuO4 clarify the appearance of a cluster glass phase, after the evolution of a nearly ferromagnetic heavy-mass Fermi liquid from the spin-triplet superconductor Sr2RuO4. As the Mott transition is approached across a 2nd-order structural transition, both the magnetization and specific heat decrease considerably while the transport scattering rate diverges. A metamagnetic transition to a highly spin polarized state, with a local moment S=1/2, is observed. We argue that an orbital rearrangement with Ca substitution changes itinerant ferromagnetism to antiferromagnetism of localized moments.     

熔融Cu55团簇在铜块体中凝固过程的分子动力学模拟

应用基于嵌入原子势函数的分子动力学方法,模拟了嵌入在具有面心立方结构同质块体中的熔融Cu₅₅团簇在不同急冷温度下微观结构的演变情况.通过计算熔融Cu₅₅团簇的均方位移和原子平均能量随时间步的变化,并应用键对分析技术,分析了急冷温度对熔融Cu₅₅团簇结构变化的影响.研究结果表明,由于受到块体结构的影响,在所研究的急冷温度范围内,熔融Cu₅₅团簇在凝固过程中形成了以面心立方结构为主的微观结构.结晶过程是原子不断交换其位置的过程,团簇原子位置的重排敏感于温度的变化.随着急冷温度的升高,原子的扩散范围增大.在100,300和500 K三个较低的温度下有利于形成稳定的面心立方结构,但当急冷到100 K时,团簇中的原子在没有找到其最佳位置之前就已经完成晶化.在急冷到500 K时,团簇中的原子在块体中扩散充分,与块体中的原子形成理想的面心立方结构.在700,900和1100 K三个较高的温度上,局域结构表现为随时间步波动性变化. 关键词： 团簇 分子动力学 计算机模拟 凝固     

Local modification of thin oxide films on a titanium surface

It is shown that a controllable structural rearrangement of a thin titanium oxide film, accompanied by a change in the bandgap width, can be accomplished under the probe tip of a scanning tunneling microscope (STM). The mechanism of the rearrangement is considered to be the migration of cations and oxygen vacancies in the electric field of the STM.     

Impact of observational incompleteness on the structural properties of protein interaction networks

The observed structure of protein interaction networks is corrupted by many false positive/negative links. This observational incompleteness is abstracted as random link removal and a specific, experimentally motivated (spoke) link rearrangement. Their impact on the structural properties of gene-duplication-and-mutation network models is studied. For the degree distribution a curve collapse is found, showing no sensitive dependence on the link removal/rearrangement strengths and disallowing a quantitative extraction of model parameters. The spoke link rearrangement process moves other structural observables, like degree correlations, cluster coefficient and motif frequencies, closer to their counterparts extracted from the yeast data. This underlines the importance to take a precise modeling of the observational incompleteness into account when network structure models are to be quantitatively compared to data.     

Shear banding in mesoscopic dusty plasma liquids

We experimentally demonstrate shear banding and construct a microscopic dynamic picture of a sheared 2D mesoscopic dust Coulomb liquid at the kinetic level. Under the topological constraints from the discreteness and finite boundary, the nonlinear threshold-type response of motion to the local stress induced by thermal and external drives leads to shear thinning and the enhanced avalanche-type local topological transitions with stress relaxation in the form of clusters. It causes the formation of the outer shear bands in which the mean shear rate, the velocity fluctuations, and the structural rearrangement rate are all enhanced, and leaves a weakly perturbed center band. The typical size of the cooperative hopping vortex (about three interparticle distance) sets up a common length scale for the widths of the confinement induced layering and the shear band.     

Statistical fluctuations in hot rotating nuclei

Thermal fluctuations in angular momentum due to excitation is investigated. Shape changes or structural rearrangement are observed as a consequence of fluctuation in second moment of spin. The uncertainty in angular momentum is considerably enhanced due to thermal fluctuation and is strongly dependent on spin and structural changes.     

Elastic properties of magnetic materials

This review discusses the theoretical aspects of magnetoelastic coupling with emphasis on the magnetic perturbation of elastic properties. The basic theory of magnetostriction is set out with application to ferromagnets, ferrimagnets and antiferromagnets, and is followed by a discussion of the physical origin of the magnetoelastic coupling coefficients in both localized and itinerant magnetic systems. Magnetic contributions to elastic compliance are then discussed and sound velocity anomalies near magnetic phase transitions investigated, including the cooperative Jahn-Teller limit for which the acoustic mode itself drives a structural transition even when magnetic ordering does not occur. The review concludes with discussion of magnetoelastic (or mixed magnon-phonon) waves in low temperature magnetically ordered phases and with a study of local striction phenomena in magnetically dilute materials. The latter leads to a recognition of internal rearrangement modes which may also be present in concentrated magnetic systems, and which may or may not couple significantly to bulk homogenous strain.     

Absorption and fluorescent properties of pyrylium compounds: II. Spectra and cross sections for absorption from the ground and excited states of the structurally rearranged form

The nonstationary absorption of solutions of 2,4,6-substituted pyrylium salt is studied by the pump-probe method. The solutions in methylene chloride are studied upon picosecond pumping and probing with different time delays. The solutions in methyl ethyl ketone are studied upon pumping and synchronous probing by nanosecond pulses. It is shown that excitation of the initially nonplanar molecule causes its structural rearrangement. As a result, substituent 2 enters into the pyrylium ring plane and two nonstationary conformers are formed that differ in the position of substituent 6. The motion upon structural rearrangement has a small amplitude, and localization of molecular orbitals changes only slightly. The temperature dependence of the nonstationary absorption is studied in the range from 293 to 223 K. The spectra and cross sections are measured for transitions from the S₀ and S₁ states. In addition, the activation energies and kinetic parameters of the rearrangement in the ground and excited states are determined. Experimental data are compared with theoretical calculations of the transitions from the S₁ state. It is shown that a partial flattening of conformer molecules results in the long-wavelength shift of the bands and an increase in the cross sections for transitions localized on a flat part of the molecule and does not change parameters of the band localized on the molecular part that did not change upon the rearrangement but remained nonplanar.     

Effect of spatial heterogeneity on level of rejuvenation in Ni80P20 metallic glass

Understanding the relation between spatial heterogeneity and structural rejuvenation is one of the hottest topics in the field of metallic glasses (MGs). In this work, molecular dynamics (MD) simulation is implemented to discover the effects of initial spatial heterogeneity on the level of rejuvenation in the Ni$_{80}$P$_{20 }$MGs. For this purpose, the samples are prepared with cooling rates of $10^{10}$ K/s-$10^{12}$ K/s to make glassy alloys with different atomic configurations. Firstly, it is found that the increase in the cooling rate leads the Gaussian-type shear modulus distribution to widen, indicating the aggregations in both elastically soft and hard regions. After the primary evaluations, the elastostatic loading is also used to transform structural rejuvenation into the atomic configurations. The results indicate that the sample with intermediate structural heterogeneity prepared with 10$^{11}$ K/s exhibits the maximum structural rejuvenation which is due to the fact that the atomic configuration in an intermediate structure contains more potential sites for generating the maximum atomic rearrangement and loosely packed regions under an external excitation. The features of atomic rearrangement and structural changes under the rejuvenation process are discussed in detail.     

X‐ray irradiation induces local rearrangement of silica particles in swollen rubber

X‐ray photon correlation spectroscopy (XPCS) of swollen rubber containing spherical silica nanoparticles is reported. It is shown that irradiation by intense X‐rays leads to the breakdown of cross‐links, thereby inducing the local rearrangement of silica nanoparticles. This rearrangement process depends on the cross‐link density and is characterized by a compressed exponential relaxation with aging behaviour, which resembles a common feature of complex fluids observed with XPCS.     

Rearrangement of lipid ordered phases upon protein adsorption due to multiple site binding

This study involves the interactions of proteins with Langmuir monolayers of a metal-chelating lipid, where adsorption is driven by a strong specific interaction between histidines on the proteins and divalent metal ions loaded into the lipid headgroups. A comparison of the structural rearrangement of the lipid film upon adsorption of myoglobin and a synthetic peptide, each of which have multiple histidines, with that upon the adsorption of lysozyme, which has only one histidine, suggests that the lipid rearrangement in the former case is due to the multiplicity of binding sites. The kinetics and manner of rearrangement change with the binding energy and film pressure.     

A spectrofluorimetric study of the interaction of myosin with ATP

Formation of the enzymatically active rnyosin-ATP complex produces a reversible change in the fluorescence of the tryptophan residues, which may be interpreted in terms of a structural rearrangement causing the tryptophan to enter a more hydrophobic environment. Fluorescence is used to follow the kinetics of the formation and decomposition of the enzyme-substrate complex.     

First principles study of α -boron: can the B12 cage host hetero-atoms?

The peculiar electronic and structural properties of elemental boron are studied with first principles calculations including both density functional theory and wave-function based approaches. Interaction between boron and atomic hydrogen and lithium, is considered. In particular trapping a hetero-atom, such as hydrogen or lithium in a B₁₂ icosahedral cage, proceeds by a highly endothermic reaction and induces structural and bonding rearrangement of the host boron lattice. The peculiar charge distribution of the B₁₂ icosahedron favours bonding that points radially outwards from the icosahedral centre.     

Understanding the nature of the kinetic process in a VO2 metal-insulator transition

Understanding the kinetics during the metal-insulator transition process is crucial to sort out the underlying physical nature of electron-lattice interactions in correlated materials. Here, based on the temperature-dependent in situ x-ray absorption fine structure measurement and density-functional theory calculations, we have revealed that the monoclinic-to-tetragonal phase transition of VO2 near the critical temperature is characterized by a sharp decrease of the twisting angle δ of the nearest V-V coordination. The VO2 metallization occurs in the intermediate monoclinic like structure with a large twist of V-V pairs when the δ angle is smaller than 1.4°. The correlation between structural kinetics and electronic structure points out that the structural rearrangement is a key factor to narrow the insulating band gap.     

Temperature and concentration dependences of the frequency shift of the Rayleigh line fine-structure components in aqueous solutions of γ-picoline

The frequency shift of the fine-structure components of the Rayleigh light scattering line in aqueous solutions of γ-picoline is studied in a wide range of concentrations (0.1–1 ppm) and temperatures (10–80°C). The specific features of the temperature-concentration behavior of this shift are discussed in view of structural rearrangement of solutions with changing picoline concentration.