Thermal stability of titanium nitride coatings prepared by the mixing technology with laser and plasma

Titanium samples were treated by the mixing technology with laser and plasma (LPN) using different laser power densities. These nitrided samples were then annealed at 473 K, 673 K, 873 K, and 1073 K for 2 h in vacuum, respectively. The samples before and after annealing were characterized at room temperature and compared in terms of microstructure. X-ray diffraction and cross-sectional optical microscopy studies showed that the layer structure of the titanium nitride coating is preserved after annealing at 1073 K when the coating is formed using a laser power density of 8.0 × 10⁵ W/cm². Therefore, titanium nitride coatings produced by LPN demonstrate excellent thermal stability and are potential candidates for high temperature tribological applications.     

Chemical and structural modifications of laser treated iron surfaces: investigation of laser processing parameters

This study focuses on the chemical, morphological and structural characterization of iron surfaces treated by laser in ambient air. Incorporation of nitrogen over a 1–2 μm thickness (10–30 at.% at the profile maximum) and superficial oxidation on 200–400 nm depth have been evidenced by nuclear reaction analyses. X-ray diffraction at grazing incidence has shown the formation of FeO and Fe₃O₄ oxide phases as well as γ-Fe(N), and ε-Fe_xN for a sufficiently high amount of nitrogen incorporated. Treatments performed with different laser beams indicate that the parameter playing the major role in surface modification processes is the wavelength. Nitrogen incorporation has been found to occur via the interaction of reactive N, present in the laser-induced plasma, and the iron molten bath. The nitriding process is promoted in the IR wavelength range. Oxidation takes place by chemical reaction during the cooling step, and is furthered in the case of UV treatment.     

Study on effective probe depth of optical coherence tomography system by Monte Carlo simulation

The intensities of Class I and Class II signals at several different probing depths and different coherence lengths are analyzed using a Monte Carlo model with a pencil beam, and the result shows that the longitudinal resolution has influence on the effective probe depth. A Monte Carlo model for optical coherence tomography system with a focused Gaussian beam is proposed. The intensities of Class I and Class II signals at different probing depth for different radius and depth of focus of the beam are simulated using this model. We found that increasing of the depth of focus and decreasing of the beam radius can finitely increase effective probing depth. When the effective probing depth is fixed, optimal signal intensity can be achieved by altering the beam radius or the depth of focus.     

Nitridation of iron by the mixing technology with laser and plasma beams

Iron nitride (Fe_xN) is obtained by the mixing technology with laser and plasma beams coaxially on the surface of pure iron in atmosphere. In this technology, laser and plasma provide heat source and nitrogen ion source, respectively, easily to nitriding the sample. The feasibility of the method is analyzed in theory. Small-angle X-ray diffraction measurements reveal formation of iron nitride in the as-treated sample, and scanning tunneling microscope measurements describe the surface profiles of the irradiated area, at different laser energy densities or different scanning velocities.     

Thermal stability of iron nitrides prepared by mixing laser and plasma beam nitriding technology

Thermal stability of iron nitrides prepared by mixing laser and plasma beam nitriding (LPN) technology was studied. The treated samples were annealed in vacuum at different temperature from 473 K to 1273 K. The phases were detected by X-ray diffraction (XRD), the nitride’s contents were calculated from the patterns of XRD, and the microstructures were analyzed by scanning electron microscope (SEM). Three critical temperatures (473 K, 673 K, and 1273 K) are found. Due to deeper nitriding layer in the LPN sample, the nitrides is more stable than that in laser-produced sample at the annealing temperature higher than 973 K. It is important and central for some potential industrial productions and applications.     

On the hydrogen etching mechanism in plasma nitriding of metals

Iron alloys and aluminum were nitrogen implanted in a controlled oxygen atmosphere and the role of hydrogen on the surface etching mechanisms studied. The surface composition was analyzed by in situ photoemission electron spectroscopy (XPS). In iron alloys, hydrogen strongly etches oxygen, improving nitrogen retention on the surface. On the other hand, hydrogen removes nitrogen from aluminum surfaces, with a deleterious effect on the nitriding effectiveness. The oxygen removal in iron alloys is associated with the catalytic effect of electrons in d-orbitals and the nitrogen removal in aluminum is associated with a steric effect.     

Monte Carlo simulation of Hamaker nanospheres coated with dipolar particles

Parallel tempering Monte Carlo simulation is carried out in systems of N attractive Hamaker spheres dressed with n dipolar particles, able to move on the surface of the spheres. Different cluster configurations emerge for given values of the control parameters. Energy per sphere, pair distribution functions of spheres and dipoles as function of temperature, density, external electric field, and/or the angular orientation of dipoles are used to analyse the state of aggregation of the system. As a consequence of the non-central interaction, the model predicts complex structures like self-assembly of spheres by a double crown of dipoles. This interesting result could be of help in understanding some recent experiments in colloidal science and biology.     

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采用蒙特卡罗模型对氮空心阴极放电等离子体鞘层离子(N2 、N )的输运过程进行了模拟研究,计算了阴极鞘层中氮离子(N2 、N )的能量及角分布的空间变化和粒子密度及平均能量随放电参数的变化规律。研究结果表明:空心阴极放电产生的氮离子,在鞘层输运过程中,N2 是密度几乎不变的低能粒子;N 是密度逐渐减少的高能粒子。随着电压增加,N 密度减小,平均能量增加;N2 密度和平均能量变化不明显。能量及入射角的相对分布规律与平板电极氮直流辉光放电基本类似,但圆筒空心阴极放电更有利于氮离子的产生。     

A Monte Carlo study of the classical two-dimensional one-component plasma

We present results from extensive Monte Carlo simulations of the fluid phase of the two-dimensional classical one-component plasma (OCP). The difficulties associated with the infinite range of the logarithmic Coulomb interaction are eliminated by confining the particles to the surface of a sphere. The results are compared to those obtained for a planar system with screened Coulomb interactions and periodic boundary conditions; in this case the infinite tail of the Coulomb interaction is treated as a perturbation. The exact simulation results are used to test various approximate theories, including a semiempirical modification of the hypernetted-chain (HNC) integral equation. The OCP freezing transition is located at a coupling= e²/k_BT–140.     

氮等离子体枪中电子输运行为的蒙特卡罗模拟

采用蒙特卡罗模拟,对氮等离子体枪的两个环形电极间的氮气辉光放电过程中电子的输运过程进行研究.计算在不同平均电场与粒子数密度的比值(E/N)下,电子与氮分子发生不同碰撞的概率、出射电子的平均能量、方向角分布和电子的能量分布.结果表明,电子能量近似服从玻尔兹曼分布.随着E/N的升高,电子平均能量升高,发生激发、离化、电离和离化电离碰撞的概率增大;非均匀分布的电场使分子获得更高的离化率,同时显著增强出射电子的能量.模拟结果为等离子体应用设计提供了参考依据.     

Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo

ABSTRACT

We describe a new algorithm for the molecular simulation of chemical reaction equilibria, which we call the Reactive Kinetic Monte Carlo (ReKMC) algorithm. It is based on the use of the equilibrium Kinetic Monte Carlo (eKMC) method (Ustinov et al., J. Colloid Interface Sci., 2012, 366, 216–223) to generate configurations in the underlying nonreacting system and to calculate the species chemical potentials at essentially zero marginal computational cost. We consider in detail the typical case of specified temperature, T and pressure, P, but extensions to other thermodynamic constraints are straightforward in principle. In the course of this work, we also demonstrate an alternative method for calculating simulation box volume changes in NPT ensemble simulations to achieve the specified P. We consider two sets of example reacting systems previously considered in the literature, and compare the ReKMC results and computational efficiencies with those of different implementations of the REMC algorithm (Turner et al., Molec. Simulation, 2008, 34, 119–146).     

Monte Carlo simulation of Ising models by multispin coding on a vector computer

Rebbi's efficient multispin coding algorithm for Ising models is combined with the use of the vector computer CDC Cyber 205. A speed of 21.2 million updates per second is reached. This is comparable to that obtained by special- purpose computers.     

Study of light propagation in human, rabbit and rat liver tissue by Monte Carlo simulation

Monte Carlo Simulation for light propagation in liver tissues of human and animal was done using Monte Carlo simulation. During the simulation we recorded the photon reflectance, transmittance and absorption of human, rabbit and rat liver tissues. Then their comparative studies were done. Average values of total diffuse reflectance, transmittance and absorption were calculated by the 10 simulations of 100,000 photons for these tissues at 633 nm. We found that diffuse reflectance increases as μ_s increases or g decreases and diffuse transmittance increases as μ_a or μ_s decreases, or as g increases. It is also concluded that the radially resolved diffuse reflectance of the tissues decays exponentially of second order.     

Monte Carlo simulation of a confined hard ellipse fluid

The structural and thermodynamic properties of a confined hard ellipse fluid are studied using Monte Carlo simulation. The angular, average number densities and order parameters of hard ellipses confined between hard parallel walls are obtained for various bulk densities, aspect ratios and wall separations. The results show that the effect of the existence of the wall on the molecular fluid structure, either on their directions or their locations, with respect to the bulk, especially close to the walls, is significant. For this system the pressure is also obtained and it is shown that the average density at the wall is proportional to the pressure, βP=〈ρ_w〉. Our simulation results show that the order parameters depend on the number of the particles in the box unless it exceeds thousand.     

Quantification of surface effects: Monte Carlo simulation of REELS spectra to obtain surface excitation parameter

The surface excitation effect is investigated by using the quantum mechanical frame work of complex self-energy of electrons which interact with a bounded semi-infinite medium. In the self-energy formalism, differential inverse inelastic mean free path (DIIMFP) has contributions from bulk and surface plasmons. Monte Carlo simulation of the interaction of electrons with a solid medium and surface has been performed. The surface excitation parameter (SEP) is then obtained from the simulated reflection electron energy loss spectroscopy (REELS) spectra. The calculated SEP results by Monte Carlo simulation are compared with the previous calculations of total surface excitation probability, which was estimated by a numerical integration of surface term of DIIMFP. The contribution merely due to surface excitations towards REELS spectra is extracted by subtracting the two Monte Carlo simulated REELS spectra that based on the two models of electron inelastic scattering, i.e. a full surface model (SM) and a pure bulk model (BM). The surface excitations found to be significant at low energy losses and diminish at higher energy losses whereas the bulk plasmon contributions show opposite behavior and are negligible at lower energy losses. The average number of surface excitations is then evaluated by the computation of ratio of the integrated surface contribution to the elastic peak. The calculated results for Ag are found to be reasonably in agreement with our previous results for total probability of surface excitations and other reported experimental data for SEP. Surface correction factor (SCF) is calculated using SEP for several metals and is compared with the reported ratio of SCF with Ni sample as reference.     

Monte Carlo simulation of supercooled liquids using a self-consistent local temperature

We combine Creutz energy conservation with Kawasaki spin exchange to simulate the microcanonical dynamics of a system of interacting particles. Relaxation occurs via Glauber spin-flip activation using a self-consistent temperature. Heterogeneity in the dynamics comes from finite-size constraints on the spin exchange that yield a distribution of correlated regions. The simulation produces a high-frequency response that can be identified with the boson peak, and a lower-frequency peak that contains non-Debye relaxation and non-Arrhenius activation, similar to the primary response of supercooled liquids.     

Characterization of the nitrided layers of XC38 carbon steel obtained by R.F. plasma nitriding

XC38 carbon steel was nitrided in a low-pressure R.F. plasma using a mixture of 60% N₂-40% H₂ without cathodic bias on the samples. The experiments were carried out at different temperatures for various time durations. The generated nitride layers were characterized by SEM observations, XRD and GDOS analyses. These analyses indicate that the compound layer was composed of the γ′-Fe₄N phase with a surface content of N close to 6 wt%. An approach was used to study the growth kinetics of the compound layer at 500 °C. Furthermore, it was concluded that its kinetics follows a power law, which deviates from the classical parabolic growth.     

Monte Carlo simulation of grain growth in polycrystalline materials

Understanding the kinetics of grain growth, under the influence of second phase (such as impurities, voids and bubbles) is fundamental to advances in the control of microstructural evolution. As a precursor to this objective, we have investigated the grain growth kinetics in a polycrystalline material using a standard Q-state Potts’ model under Monte Carlo settings. Based on physical reasoning, new modifications are suggested to circumvent some of the disadvantages in the basic Potts model. The efficacy of these modifications vis-à-vis the basic model is verified. The influence of second phase particles on the impurity loaded grain boundaries is investigated for the study of grain growth kinetics.     

空气中激光触发沿面闪络的蒙特卡罗仿真

搭建了空气中脉冲电压下激光触发沿面闪络试验平台,在试验平台上进行了尼龙介质的激光触发沿面闪络特性试验,应用蒙特卡罗方法对尼龙在空气中激光触发沿面闪络过程进行仿真。建立了激光触发沿面闪络的蒙特卡罗仿真模型,对蒙特卡罗算法的实现过程进行了描述,得出激光能量密度不同时的闪络时延。仿真结果显示,随着激光能量密度的上升,激光触发沿面闪络时延下降,这表示激光能量密度增加,在介质表面上产生的电子数增多,使沿面闪络的时延减小,仿真结果与试验结果趋势一致,初步验证了空气中脉冲电压下激光触发沿面闪络机理。     

Monte Carlo simulation of the property of a scintillation bar in the multi-neutron correlation spectrometer

To perform a kinematically complete measurement of the dissociation reaction for neutron-rich nuclei, a multi-neutron correlation spectrometer is proposed at Peking University.A Monte Carlo simulation code based on GEANT4 is developed for a single scintillation bar which processes not only the energy deposition but also the light propagation in the scintillator and the light collection and conversion to signal at the end of the bar in a realistic way. The simulating method is described in detail in this paper, and the timing and position resolutions and detector efficiency are studied based on the simulation and compared with the experimental results.A new method of crosstalk rejection has been demonstrated to be important for the design of the whole spectrometer.