Energy Distributions Of Atoms Research Articles

Neutron-induced damage simulations: Beyond defect production cross-section, displacement per atom and iron-based metrics

Nuclear interactions can be the source of atomic displacement and post-short-term cascade annealing defects in irradiated structural materials. Such quantities are derived from, or can be correlated to, nuclear kinematic simulations of primary atomic energy distributions spectra and the quantification of the numbers of secondary defects produced per primary as a function of the available recoils, residual and emitted, energies. Recoils kinematics of neutral, residual, charged and multi-particle emissions are now more rigorously treated based on modern, complete and enhanced nuclear data parsed in state of the art processing tools. Defect production metrics are the starting point in this complex problem of correlating and simulating the behaviour of materials under irradiation, as direct measurements are extremely improbable. The multi-scale dimensions (nuclear-atomic-molecular-material) of the simulation process is tackled from the Fermi gradation to provide the atomic- and meso-scale dimensions with better metrics relying upon a deeper understanding and modelling capabilities of the nuclear level. Detailed, segregated primary knock-on-atom metrics are now available as the starting point of further simulation processes of isolated and clustered defects in material lattices. This allows more materials, incident energy ranges and particles, and irradiations conditions to be explored, with sufficient data to adequately cover both standard applications and novel ones, such as advanced-fission, accelerators, nuclear medicine, space and fusion. This paper reviews the theory, describes the latest methodologies and metrics, and provides recommendations for standard and novel approaches.

Kinetic energy and radial momentum distribution of hydrogen and oxygen atoms of water confined in silica hydrogel in the temperature interval 170–325 K

Kinetic energy and radial momentum distribution of hydrogen and oxygen atoms of water confined in silica hydrogel in the temperature interval 170–325 K

Электронно-стимулированная десорбция атомов цезия с графена на иридии, интеркалированного и не интеркалированого цезием

Electron stimulated desorption (ESD) of neutral atomic Cs from graphene on Ir has been studied for two cases: when Cs intercalation does present and when it does not take place. Two peaks have been found at desorbed atom energy distribution: high-energy (HE) at the energy of 0.36 eV and low-energy (LE) one at the energy of 0.13 eV. HE peak has been observed for both cases, we attribute it with excitation of 2s carbon core level. LE peak was observed only when intercalation does not take place; we attribute it with excitation of 4f and 5p core levels of Ir. A model is put forward to describe atomic Cs ESD; we proposed that graphene on Ir acts as dielectric in the processes discussed above.

The effects of wall roughness on the methane flow in nano-channels using non-equilibrium multiscale molecular dynamics simulation

This paper presents a non-equilibrium multiscale molecular dynamics simulation method to investigate the effects of periodic wall surface roughness on the structure and mass transfer of methane fluid through the silicon nano-channels. In order to accurately capture the trajectories and microstructure of methane nano-fluidics, the present modification of OPLS fully atomic model is employed. Meanwhile, we introduce the corresponding coarse-grained model to solve the problem of wall–fluid interaction for methane Poiseuille flow within silicon atomic walls using the classical Lorentz–Berthelot mixing rules. The geometries of the upper wall roughness are modeled by rectangular waves with different amplitudes and wavelengths. The three-dimensional number densities of C (H) atom and kinetic energy distribution plots give a clear observation of the impacts of surface roughness on the localization micro-information of methane fluid. Moreover, the slip length of fluid over rough surface decreases with the increase in amplitude. The diffusion coefficients appear anisotropic, and the radial distribution functions decrease with the increase in the amplitude. These properties should be taken into account in the design of energy-saving emission reduction nano-fluidic devices. All numerical results also indicate that the presented method not only can well solve the issue of wall–fluid interactions, but also could accurately predict the micro-information and dynamic properties of methane Poiseuille flow.

Kinetic Energy and Angular Distributions of He and Ar Atoms Evaporating from Liquid Dodecane.

We report both kinetic energy and angular distributions for He and Ar atoms evaporating from C12H26. All results were obtained by performing molecular dynamics simulations of liquid C12H26 with around 10-20 noble gas atoms dissolved in the liquid and by subsequently following the trajectories of the noble gas atoms after evaporation from the liquid. Whereas He evaporates with a kinetic energy distribution of (1.05 ± 0.03) × 2RT (corrected for the geometry used in experiments: (1.08 ± 0.03) × 2RT, experimentally obtained value: (1.14 ± 0.01) × 2RT), Ar displays a kinetic energy distribution that better matches a Maxwell-Boltzmann distribution at the temperature of the liquid ((0.99 ± 0.04) × 2RT). This behavior is also reflected in the angular distributions, which are close to a cosine distribution for Ar but slightly narrower, especially for faster atoms, in the case of He. This behavior of He is most likely due to the weak interaction potential between He and the liquid hydrocarbon.

High-temperature sputtering of bimetallic clusters by low-energy argon clusters

Molecular dynamic simulation of sputtering of bimetallic bipartite clusters bombarded by Ar1 and Ar13 particles is performed. The bombarded targets are 390-atom clusters consisting of two parts with equal number of atoms of the monocomponent fractions, Cu–Au and Ni–Al. The energy distributions of atoms in clusters and distributions of sputtered atoms with respect to the time of emission from clusters are obtained; these distributions testify to the increasing contribution of thermal evaporation of atoms into the sputtering yield of the metallic cluster with increasing size and energy of bombarding particles.

Molecular dynamics study on the liquid phosphorus tribromide by applying force-fields derived from quantum chemical approach

The purpose of this paper is to study the molecular dynamics simulation of phosphorus tribromide (PBr3) as the condensed inorganic liquid. To this aim, four regional intermolecular potential functions of phosphorus tribromide in the gas phase were considered. The potential energy data of 9 phosphorous tribromide configuration dimers were calculated at the B3LYP/6-31+G (d) level of theory. The calculated potential data were employed to construct a 4-site all-atom force field model. Then, the force field parameters were used to perform the molecular dynamics simulations and compared the simulation results with experimental data. Quantitative agreements for the atomic number density, internal energy, enthalpy, heat capacity and radial distribution function over a wide range of experimental conditions were obtained as a consequence of the parameters force field validation without using experimental data a priori.

Molecular Dynamics Simulations of Platinum Plasma Sputtering: A Comparative Case Study

Molecular Dynamics simulations are carried out for investigating atomic processes of platinum sputtering. Sputtered Pt atom energy distribution functions are determined at different sputtering argon ionenergies: 100, 500 and 1000 eV. Calculated energy distribution functions show a cross-over from Thompson theory to binary collision model when increasing argon ion energy and Pt atom sputtered energy. Implanted argon ion number is depending on its kinetic energy, while it is not the case in binary collision approximation. Finally sputtering yields are greater for Thompson theory than for binary collision model at low energy, but converge to the close values at high energy.

Molecular dynamics study of the tensile mechanical properties of polycrystalline graphene

Grain boundaries (GBs) are known to have an important influence on material properties, so understanding how GBs in graphene change its physical properties is important both scientifically and technologically. In this paper, we perform a series of molecular dynamics simulations to investigate the energies, mechanical properties and fracture process of 29 graphene GBs (symmetric and nonsymmetric) under tensile strains. With different arrangements of the pentagonal and heptagonal rings, the misorientation angle () ranges from 3.5 to 27.8. The GBs defects in graphene can produce a pre-strain that will lead to an increase of the energy of GBs. We study the atomic energy distribution around GBs and define a new parameter: single defect energy (Esingle) to calculate the average energy per GBs defect. It is found that Esingle shows a clear linear relation between and defect density (), because pre-strain filed can be cancelled out locally with the increase of defect density. And this pre-stain can reduce the strength of the C-C bond contained in GBs defects. Hence, with very few exceptions, mechanical failure always starts from the defective region. Furthermore, the energy of GBs can be used to reflect the strength of GBs indirectly. The simulated results show that the tensile strength of GBs is linearly related to the highest atomic energy (Emax), and it also depends on Esingle monotonically. Owing to the pre-strain, load distribution along GBs is uneven. Because some bonds are stretched while others are compressed, that is, the real number of bearing carbon bonds is less than the nominal number. Therefore, at the beginning of tension, the Young's modulus of polycrystalline graphene is significantly lower than that of the monocrystal one. But with the increase of strain, it becomes comparable to that of the monocrystal graphene at sufficiently large strain. The results of fracture process indicate that formation and propagation of crack are both dependent on strength GBs. For low GB strength, the fracture mechanism is transgranular fracture in the form of direct fracture of C-C bonds. When stress reaches a critical value, the weakest C-C bonds in GBs will breakdown and form a fracture site. Because of the uneven bearing condition, the C-C bonds in front of the crack possess considerable residual strength and could prevent crack from propagating. As a result, many other fracture sites in the GBs defect can be produced with the increase of strain, and finally, these sites emerge gradually along GBs and form a sawtooth crack. In contrast, the fracture process of high strength GBs is always accompanied with the variations of Stone-Wales (S-W) transformation and direct fracture of C-C bonds. Once the fracture site forms, the crack will propagate rapidly predominantly along armchair or zigzag direction and finally could cross GBs, this process can be called intergranular fracture. Our present work provides fundamental guidance for understanding how defects affect the mechanical behaviour, which is important for further research and application of graphene devices.

Influence of a cathode surface oxide film on the energy distributions of ions and fast atoms in a glow discharge

A model of the cathode sheath of a glow discharge in the presence of a thin dielectric oxide film on the cathode is formulated. It takes into account cathode ion-electron emission and the emission of electrons from the cathode metal substrate under a strong electric field generated in the film by the ion surface charge. The influence of the oxide film on the discharge parameters, the ion and fast atom energy spectra near the cathode surface, and the intensity of its sputtering is estimated.

Multipartite model of evaporative cooling in optical dipole traps

We propose and study a model of forced evaporation of atomic clouds in crossed-beam optical dipole traps that explicitly includes the growth of a population in the ``wings'' of the trap and its subsequent impact on dimple temperature and density. It has long been surmised that a large wing population is an impediment to the efficient production of Bose-Einstein condensates in crossed-beam traps. Understanding the effect of the wings is particularly important for $\ensuremath{\lambda}=1.06\phantom{\rule{0.16em}{0ex}}\ensuremath{\mu}\mathrm{m}$ traps, for which a large ratio of Rayleigh range to beam waist results in wings that are large in volume and extend far from the dimple. Key ingredients to our model's realism are (1) our explicit treatment of the nonthermal, time-dependent energy distribution of wing atoms in the full anharmonic potential and (2) our accurate estimations of transition rates among dimple, wing, and free-atom populations, obtained with Monte Carlo simulations of atomic trajectories. We apply our model to trap configurations in which neither, one, or both of the wing potentials are made unbound by applying a ``tipping'' gradient. We find that forced evaporation in a trap with two bound wing potentials produces a large wing population which can collisionally heat the dimple so strongly as to preclude reaching quantum degeneracy. Evaporation in a trap with one unbound wing, such as that made by crossing one vertical beam and one horizontal beam, also leads to a persistent wing population which dramatically degrades the evaporation process. However, a trap with both wings tilted so as to be just unbound enjoys a nearly complete recovery of efficient evaporation. By introducing to our physical model an ad hoc, tunable escape channel for wing atoms, we study the effect of partially filled wings, finding that a wing population caused by single-beam potentials can drastically slow down evaporative cooling and increase the sensitivity to the choice of $\ensuremath{\eta}$.

Atomic Structure and Energy Distribution of Collapsed Carbon Nanotubes of Different Chiralities

For carbon nanotubes of sufficiently large diameter at sufficiently low temperature, due to the action of the van der Waals forces, the ground state is a bilayer graphene with closed edges, the so-called collapsed configuration. Molecular dynamics simulation of collapsed carbon nanotubes is performed. The effect of length, diameter, and chirality of the nanotubes on their properties is investigated. It is shown that collapsed nanotubes after relaxation have rippled structure which is strongly dependent on the nanotube chirality. The structural properties are studied by calculating the radial distribution function and energy distribution along various regions in the collapsed carbon nanotubes.

Behavior of the relativistic angular and energy distributions of atoms exposed to a strong and low-frequency circularly polarized laser field

In this Letter, we focus on the theoretical analysis of the relativistic energy and angular distributions of the ejected photoelectrons during the relativistic tunnel ionization of atoms by intense, circularly polarized light. We make a small modification of the general analytical expressions for these distributions. The role of the initial momentum, the ponderomotive potential, and the Stark shift are considered. We also present the maximal angle of electron emission.

Multiresolution molecular mechanics: A unified and consistent framework for general finite element shape functions

We present a general mathematical framework for the newly proposed energy-based concurrent atomistic/continuum method Multiresolution Molecular Mechanics (MMM) (Yang et al., 2013). The main features of the generalized framework are: (1) Consistency with the atomistic framework by directly employing the interatomic potential to calculate force and energy; (2) Simple procedure for analytically deriving the optimal summation rule for any given finite element shape function employed in the coarse-grained region. The procedure for obtaining the optimal summation rule is developed based on deriving and then fitting the atomic energy distribution within an element under the constraint of a given shape function. To validate the generalized framework, test problems including non-local harmonic and anharmonic models undergoing tensile, shear and bending deformations will be solved using linear, bilinear and quadratic elements, respectively. Results obtained using the proposed optimal summation rules for the different element types will be compared with Gauss quadrature for accuracy. Through error structure analyses, it is found that the proposed summation rule always outperforms Gauss quadrature, even when the latter employs more quadrature points than the former. It is argued that widely-used numerical quadrature techniques such as Gauss quadrature are not optimal for coarse-grained atomic energy approximation because they do not account for the discrete nature of the atoms. In contrast, the present summation rule is derived consistently from the underlying atomic energy distribution, and thus has better accuracy and smaller computational cost.

PRECIPITATION OF ENERGETIC NEUTRAL ATOMS AND INDUCED NON-THERMAL ESCAPE FLUXES FROM THE MARTIAN ATMOSPHERE

The precipitation of energetic neutral atoms, produced through charge exchange collisions between solar wind ions and thermal atmospheric gases, is investigated for the Martian atmosphere. Connections between parameters of precipitating fast ions and resulting escape fluxes, altitude-dependent energy distributions of fast atoms and their coefficients of reflection from the Mars atmosphere, are established using accurate cross sections in Monte Carlo simulations. Distributions of secondary hot atoms and molecules, induced by precipitating particles, have been obtained and applied for computations of the non-thermal escape fluxes. A new collisional database on accurate energy-angular dependent cross sections, required for description of the energy-momentum transfer in collisions of precipitating particles and production of non-thermal atmospheric atoms and molecules, is reported with analytic fitting equations. 3D Monte Carlo simulations with accurate energy-angular dependent cross sections have been carried out to track large ensembles of energetic atoms in a time-dependent manner as they propagate into the Martian atmosphere and transfer their energy to the ambient atoms and molecules. Results of the Monte Carlo simulations on the energy-deposition altitude profiles, reflection coefficients, and time-dependent atmospheric heating, obtained for the isotropic hard sphere and anisotropic quantum cross sections, are compared. Atmospheric heating rates, thermalization depths, altitude profiles of production rates, energy distributions of secondary hot atoms and molecules, and induced escape fluxes have been determined.

Molecular dynamics simulations of Ar gas ejection from a ruptured subsurface bubble in Cu(100) induced by impact of 200 eV Ar atoms

We present a molecular dynamics simulation of the rupture of a subsurface Ar bubble in Cu(100) and the ejection of Ar atoms and Ar2 dimers. A cavity in the subsurface region was pressurised by inserting Ar atoms until a stability condition was met and the bubble rupture was initiated by the impact of a 200 eV Ar atom. We calculate local temperature and pressure profiles inside the Ar bubble, the angular and energy distributions of emitted Ar atoms and Ar2 dimers and compare with experiments.

Hot oxygen and carbon escape from the martian atmosphere

The escape of hot O and C atoms from the present martian atmosphere during low and high solar activity conditions has been studied with a Monte-Carlo model. The model includes the initial energy distribution of hot atoms, elastic, inelastic, and quenching collisions between the suprathermal atoms and the ambient cooler neutral atmosphere, and applies energy dependent total and differential cross sections for the determination of the collision probability and the scattering angles. The results yield a total loss rate of hot oxygen of 2.3–2.9×1025s−1 during low and high solar activity conditions and is mainly due to dissociative recombination of O2+ and CO2+. The total loss rates of carbon are found to be 0.8 and 3.2×1024s−1 for low and high solar activity, respectively, with photodissociation of CO being the main source. Depending on solar activity, the obtained carbon loss rates are up to ~40 times higher than the CO2+ ion loss rate inferred from Mars Express ASPERA-3 observations. Finally, collisional effects above the exobase reduce the escape rates by about 20–30% with respect to a collionless exophere.

Single-atom transfer in a strongly coupled cavity quantum electrodynamics: experiment and Monte Carlo simulation

The process of single-atom transfer in strongly coupled cavity quantum electrodynamics (QED) with free falling atoms is investigated by experiment and Monte Carlo simulation. We conduct the simulation of the whole physical process and give the corresponding experimental results. In experiment, a high finesse optical cavity is used for real-time detection of the single-atom transits from which the interaction information between single atoms and cavity can be extracted, including the transmission spectra of the cavity strongly coupled to single atoms, the interaction duration of the single atoms in the mode, the probability distribution of atom arrival time and the atomic kinetic energy distribution when arriving at the mode. All these can be completely derived from the transmission spectra of the different initial status. An intracavity far-off resonance trap (FORT) has been established and the single-atom trapping time inside the cavity is about 5 ms which is about 30 times longer than that without FORT. This study gives the detailed analysis of the whole procedure of free-falling atom transfer in cavity QED system and is helpful for optimizing the experimental parameters and design.

Post-shock relaxation in crystalline nitromethane

Molecular dynamics simulations of shocked (100)-oriented crystalline nitromethane were carried out to determine the rates of relaxation behind the shock wave. The forces were described by the fully flexible non-reactive Sorescu-Rice-Thompson force field [D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B 104, 8406 (2000)]. The time scales for local and overall thermal equilibration in the shocked crystal were determined. The molecular center-of-mass and atomic kinetic energy distributions rapidly reach substantially different local temperatures. Several picoseconds are required for the two distributions to converge, corresponding to establishment of thermal equilibrium in the shocked crystal. The decrease of the molecular center-of-mass temperature and the increase of the atomic temperature behind the shock front exhibit essentially exponential dependence on time. Analysis of covalent bond distance distributions ahead of, immediately behind, and well behind the shock front showed that the effective bond stretching potentials are essentially harmonic. Effective force constants for the C-N, C-H, and N-O bonds immediately behind the shock front are larger by factors of 1.6, 2.5, and 2.0, respectively, than in the unshocked crystal; and by factors of 1.2, 2.2, and 1.7, respectively, compared to material sufficiently far behind the shock front to be essentially at thermal equilibrium.

ENERGY RELAXATION OF HELIUM ATOMS IN ASTROPHYSICAL GASES

We report accurate parameters describing energy relaxation of He atoms in atomic gases, important for astrophysics and atmospheric science. Collisional energy exchange between helium atoms and atomic constituents of the interstellar gas, heliosphere, and upper planetary atmosphere has been investigated. Energy transfer rates, number of collisions required for thermalization, energy distributions of recoil atoms, and other major parameters of energy relaxation for fast He atoms in thermal H, He, and O gases have been computed in a broad interval of energies from 10 meV to 10 keV. This energy interval is important for astrophysical applications involving the energy deposition of energetic atoms and ions into atmospheres of planets and exoplanets, atmospheric evolution, and analysis of non-equilibrium processes in the interstellar gas and heliosphere. Angular- and energy-dependent cross sections, required for an accurate description of the momentum-energy transfer, are obtained using ab initio interaction potentials and quantum mechanical calculations for scattering processes. Calculation methods used include partial wave analysis for collisional energies below 2 keV and the eikonal approximation at energies higher than 100 eV, keeping a significant energy region of overlap, 0.1-2 keV, between these two methods for their mutual verification. The partial wave method and the eikonal approximation excellently match results obtained with each other as well as experimental data, providing reliable cross sections in the astrophysically important interval of energies from 10 meV to 10 keV. Analytical formulae, interpolating obtained energy- and angular-dependent cross sections, are presented to simplify potential applications of the reported database. Thermalization of fast He atoms in the interstellar gas and energy relaxation of hot He and O atoms in the upper atmosphere of Mars are considered as illustrative examples of potential applications of the new database.