Double and Triple Differential Cross Sections for Single Ionization of Benzene by Electron Impact

Experimental results for the electron impact ionization of benzene, providing double (DDCS) and triple differential cross sections (TDCS) at the incident energy of 90 eV, measured with a multi-particle momentum spectrometer, are reported in this paper. The most intense ionization channel is assigned to the parent ion (C6H6+) formation. The DDCS values are presented for three different transferred energies, namely 30, 40 and 50 eV. The present TDCS are given for two fixed values of the ejected electron energy (E2), at 5 and 10 eV, and an electron scattering angle (θ1) of 10°. Different features related to the molecular orbitals of benzene from where the electron is extracted are observed. In addition, a semi-empirical formula to be used as the inelastic angular distribution function in electron transport simulations has been derived from the present DDCS result and compared with other expressions available in the literature.

Atomic structure evolution and its correlation with the kinetic fragility of liquid tantalum during cooling

The evolution of atomic structures and its correlation with the kinetic fragility of liquid tantalum (Ta) during cooling were investigated through molecular dynamics simulations. Pair distribution function, angular distribution function, and largest standard cluster analysis were used to characterize the atomic configurations in the Ta metal system. Results revealed that canonical Kasper clusters with a coordination number of [Formula: see text]12 play a critical role in the formation of Ta monoatomic metallic glasses. Similar to the pattern observed in many multi-component metallic glass-forming liquids, the three-stage evolution pattern of the self-diffusion coefficient could be observed during cooling. The fragile-to-strong (F–S) transition temperature of liquid Ta is identified to be [Formula: see text]. The possible structural reason for the strong-to-fragile liquid transition is correlated with the formation of abundant Kasper medium-range orders (MROs) and their zigzag competition with the loose configurations in liquid regions. The F–S transition is attributed to the success of MROs in the competition and their subsequent rapid growth.

Correlative Experimental and Theoretical Investigation of the Angle-Resolved Composition Evolution of Thin Films Sputtered from a Compound Mo2BC Target

The angle-resolved composition evolution of Mo-B-C thin films deposited from a Mo2BC compound target was investigated experimentally and theoretically. Depositions were carried out by direct current magnetron sputtering (DCMS) in a pressure range from 0.09 to 0.98 Pa in Ar and Kr. The substrates were placed at specific angles α with respect to the target normal from 0 to ±67.5°. A model based on TRIDYN and SIMTRA was used to calculate the influence of the sputtering gas on the angular distribution function of the sputtered species at the target, their transport through the gas phase, and film composition. Experimental pressure- and sputtering gas-dependent thin film chemical composition data are in good agreement with simulated angle-resolved film composition data. In Ar, the pressure-induced film composition variations at a particular α are within the error of the EDX measurements. On the contrary, an order of magnitude increase in Kr pressure results in an increase of the Mo concentration measured at α = 0° from 36 at.% to 43 at.%. It is shown that the mass ratio between sputtering gas and sputtered species defines the scattering angle within the collision cascades in the target, as well as for the collisions in the gas phase, which in turn defines the angle- and pressure-dependent film compositions.

The Method To Find The Angular Distribution Of Relativistic Magnetized Electron Beam From Measurements Of Their Absorption In A Sequence Of Cylindrical Collimators

In the problem on motion of magnetized relativistic electrons in a cylindrical channel with the radius comparable with characteristic Larmor radius of the electrons, a distribution of electrons with arbitrary initial angular spread absorbed in the channel wall along its axis is found. The solution is obtained by 3D modelling taking into account the reflection of electrons from the cylindrical surface of the channel. Basing on the received solution the multichannel detector of the electron angular spread in the form of sequential absorbing collimators with gradually decreasing diameter is constructed and tested in a real experiment. Mathematical procedure to find the angular distribution function of the electron velocities from the measurements of the collimator currents is described.

Orientational order of liquids and glassesviafluctuation diffraction

Liquids, glasses and other amorphous matter lack long-range order, which makes them notoriously difficult to study. Local atomic order is partially revealed by measuring the distribution of pairwise atomic distances, but this measurement is insensitive to orientational order and unable to provide a complete picture of diverse amorphous phenomena, such as supercooling and the glass transition. Fluctuation scattering with electrons and X-rays is able provide this orientational sensitivity, but it is difficult to obtain clear structural interpretations of fluctuation data. Here we show that the interpretation of fluctuation diffraction data can be simplified by converting it into a real-space angular distribution function. We calculate this function from simulated diffraction of amorphous nickel, generated with a classical molecular dynamics simulation of the quenching of a high temperature liquid state. We compare the results of the amorphous case to the initial liquid state and to the ideal f.c.c. lattice structure of nickel. We show that the extracted angular distributions are rich in information about orientational order and bond angles. The diffraction fluctuations are potentially measurable with electron sources and also with the brightest X-ray sources, like X-ray free-electron lasers.

Structure and Dynamics of Zr4+ in Aqueous Solution: An Ab Initio QM/MM Molecular Dynamics Study

A QM/MM molecular dynamics (MD) simulation has been carried out using three-body corrected pair potential to investigate the structural and dynamical properties of Zr4+ in dilute aqueous solution. Structural data in the form of radial distribution function, coordination number distribution, and angular distribution function were obtained. The results indicate eight water molecules coordinate to zirconium ion and have two angles of O-Zr4+-O, i.e. 72.0° and 140.0° with a Zr4+-O distance of 2.34 Å. According to these results, the hydration structure of Zr4+ ion in water was more or less well-defined square antiprismatic geometry. The dynamical properties have been characterized by the ligand’s mean residence time (MRT) and Zr4+-O stretching frequencies. The inclusion of the three-body correction was important for the description of the hydrated Zr4+ ion, and the results indicated in good agreement with experimental values.

Structural Properties of Liquid SiC during Rapid Solidification

The rapid solidification of liquid silicon carbide (SiC) is studied by molecular dynamic simulation using the Tersoff potential. The structural properties of liquid and amorphous SiC are analyzed by the radial distribution function, angular distribution function, coordination number, and visualization technology. Results show that both heteronuclear and homonuclear bonds exist and no atomic segregation occurs during solidification. The bond angles of silicon and carbon atoms are distributed at around 109° and 120°, respectively, and the average coordination number is <4. Threefold carbon atoms and fourfold silicon atoms are linked together by six typical structures and ultimately form a random network of amorphous structure. The simulated results help understand the structural properties of liquid and amorphous SiC, as well as other similar semiconductor alloys.