Calculation of the surface tension of pure tin from atomistic simulations of liquid–vapour systems

Monte Carlo simulations of heterogeneous systems of tin at liquid–vapour equilibrium have been performed at several temperatures from 600 to 1500 K, using a modified embedded atom model potential. Surface tension of the corresponding planar interfaces has been evaluated using the test area method. Calculation results are in good agreement with experiments presenting a maximum deviation of 10% from experiments. In addition, the Monte Carlo simulations provide a temperature coefficient (the derivative of the surface tension in regard with temperature) in reasonable agreement with the experimental coefficient.     

蒙特卡洛方法计算材料表面激发参数

电子非弹性散射平均自由程（IMFP）是用表面电子能谱进行表面化学定量分析时极为重要的一个参数,它可以用测量的弹性峰电子能谱分析以及蒙特卡洛模拟来确定.为了更加精确地确定电子非弹性散射平均自由程,必须对弹性峰电子能谱中的表面激发效应进行修正,通常使用介电响应理论方法计算得到的表面激发参数.然而,通过理论计算得到的表面激发参数不能包含电子在材料内部输运过程中弹性散射的影响,进而影响所测的电子非弹性散射平均自由程的准确度.在这个工作中,我们采用蒙特卡洛方法来确定包含弹性散射效应时的表面激发参数.所得到的表面激发参数在不同能量、角度情况下,尤其是在弹性散射效应显著的60°以上的大角度入射、出射情况下,都与实验测量值符合得非常好.基于这些新确定的表面激发参数,可以在弹性峰电子能谱测量中获得更为准确的电子非弹性散射平均自由程数据.     

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.     

Computer modeling of morphological evolution and RHEED intensity oscillations of thin-film growth by laser molecular beam epitaxy

The morphological evolution of the unit cell by unit cell layer growth of thin films by laser molecular beam epitaxy (laser MBE) is simulated by the Monte Carlo (MC) method. As a more realistic simulation, the effect of the surface terrace on reflection high-energy electron diffraction (RHEED) intensity oscillations is considered in our model. The calculation shows that the surface terrace effect has an obvious influence on the intensity oscillation shapes. Moreover, we consider the growth units impinging on the surface batch by batch rather than one by one. It is found that the surface morphologies are different, with different numbers of units impinging by a laser pulse on the surface. Furthermore, the surface roughness increases with a decrease in substrate temperature and with an increase in the unit impinging rate (which is determined by the energy of each laser pulse). The validity of the growth model is demonstrated by comparing our MC-simulated RHEED intensity oscillations with those observed in laser MBE experiments.     

Selective spectroscopy of tunneling transitions between the Landau levels in vertical double-gate graphene–boron nitride–graphene heterostructures

The spectral and total electron densities of states in two-dimensional FeAs clusters, which simulate iron-based superconductors, have been calculated using the generalized quantum Monte Carlo algorithm within the full two-orbital model. Spectra have been reconstructed by solving the integral equation relating the Matsubara Green’s function and spectral density by the method combining the gradient descent and Monte Carlo algorithms. The calculations have been performed for clusters with dimensions up to 10 × 10 FeAs cells. The profiles of the Fermi surface for the entire Brillouin zone have been presented in the quasiparticle approximation. Data for the total density of states near the Fermi level have been obtained. The effect of the interaction parameter, size of the cluster, and temperature on the spectrum of excitations has been studied.     

热辐射输运问题的隐式蒙特卡罗方法求解

热辐射与物质相互作用及辐射光子在物质中的传输是惯性约束聚变研究中的重要课题. 介绍了基于隐式蒙特卡罗方法的辐射输运方程,在该方程的积分-微分形式基础上,推导了利于蒙特卡罗方法模拟的等价的积分输运方程;基于积分方程设计数值模拟流程,编写三维蒙特卡罗数值模拟程序;针对热辐射输运典型问题及benchmark问题开展了数值实验,计算结果验证了方法的适应性及程序的正确性. 关键词： 热辐射 惯性约束聚变 输运方程 隐式蒙特卡罗     

单晶硅微纳构件加工表面性能的时变性研究

采用蒙特卡罗方法和分子动力学方法相结合, 模拟单晶硅微纳构件加工表面的时效过程, 研究其对加工表面质量和构件力学性能的影响. 模拟结果表明: 在时效过程中, 单晶硅微纳构件加工变质层的有序度显著提高, 残余应力大幅降低, 表面粗糙度略有增加, 此外还发现加工变质层中非晶硅原子在时效过程中大幅减少, 部分非晶硅出现了再结晶现象, 其中部分BCT5-Si以及金属相(Si-Ⅱ)结构原子转化为金刚石结构(Si-I). 时效作用对加工后单晶硅微纳构件表面性能具有重要的影响, 同时可以提高微纳构件的拉伸力学性能. 关键词： 蒙特卡罗方法 纳米加工 表面性能 时变性     

Dosimetric measurements and Monte Carlo simulation for achieving uniform surface dose in pulsed electron beam irradiation facility

A prototype pulsed electron beam irradiation facility for radiation processing of food and medical products is being commissioned at our centre in Indore, India. Analysis of surface dose and uniformity for a pulsed beam facility is of crucial importance because it is influenced by various operating parameters such as beam current, pulse repetition rate (PRR), scanning current profile and frequency, scanning width and product conveying speed. A large number of experiments are required to determine the harmonized setting of these operating parameters for achieving uniform dose. Since there is no readily available tool to set these parameters, use of Monte Carlo methods and computational tools can prove to be the most viable and time saving technique to support the assessment of the dose distribution. In the present study, Monte Carlo code, MCNP, is used to simulate the transport of 10 MeV electron beam through various mediums coming into the beam path and generate an equivalent dose profile in a polystyrene phantom for stationary state. These results have been verified with experimentally measured dose profile, showing that results are in good agreement within 4%. The Monte Carlo simulation further has been used to optimize the overlapping between the successive pulses of a scan to achieve ±5% dose uniformity along the scanning direction. A mathematical model, which uses the stationary state data, is developed to include the effect of conveyor speed. The algorithm of the model is discussed and the results are compared with the experimentally measured values, which show that the agreement is better than 15%. Finally, harmonized setting for operating parameters of the accelerator are derived to deliver uniform surface dose in the range of 1–13 kGy/pass.     

Mechanism of associative oxygen desorption from Pt(111) surface

Mechanism of the associative desorption of oxygen from the Pt(111) surface has been studied on atomic level by means of DFT/GGA calculations and kinetic Monte Carlo simulations. It has been found that two oxygen adatoms can occur, with sufficient probability, in neighboring on-top sites, which is essential for formation and subsequent evaporation of the oxygen molecule. Monte Carlo simulations have demonstrated effectiveness of this channel for O₂ formation on Pt(111) and strongly support the suggested model of associative desorption from transition metal surfaces.     

Backward Monte Carlo simulation for apparent directional emissivity of non-isothermal semitransparent slab

A backward Monte Carlo method based on radiation distribution factor is extended to compute the apparent directional emissivity of one-dimensional absorbing-emitting-scattering semitransparent slab with specular semitransparent surface and opaque diffuse substrate. A non-isothermal semitransparent slab is taken as an example to examine the efficiency of backward Monte Carlo method. The apparent directional emissivity of the semitransparent slab is determined by backward Monte Carlo simulation and compared with that determined by forward Monte Carlo simulation. The results show that the backward Monte Carlo method is very efficient in solving the apparent directional emissivity of the semitransparent slab. The backward Monte Carlo method converges more quickly than the forward Monte Carlo method.     

蒙特卡罗模拟在非平衡动态系统中的应用

非平衡系统几乎存在于自然和人造系统的各个层面上,它以非零连续的流量为特征。完全非对称简单排他过程被认为是对这类系统建模和模拟的一个范例。对蒙特卡罗方法如何模拟该类系统进行了介绍。分析了通过蒙特卡罗模拟观察到的一些有趣的物理现象如自发性对称破缺、有限尺寸效应和跳跃过程。非对称的低-低密度相破缺与系统的有限尺寸效应密切相关,建议开展更细致的蒙特卡罗模拟以进一步加深对仍处于争论中的非平衡系统有限尺寸效应的认识。     

Surface scattering resonance absorption of free electron in nano structured materials

A physical model has been established for calculating the electronic transportation in nano structured material when it is irradiated by a laser pulse with a power density in a magnitude of GW/cm². The Monte Carlo technique has been selected to deal with the electron scattering process. In the process of electrons absorbing laser energy, a surface scattering resonance absorption mechanism and a small-size effect can be found. The regularities of electron energy changes with laser wavelength, structure dimension, and orientation of nano-line have been analyzed.     

MONTE CARLO STUDIES OF RADIATION DAMAGE INDUCED BY FUSION DYNAMIC SIMULATION OF SPUTTERING

In this paper, the sputtering caused by fusion of ⁴He particles in the first wall materials is investigated by using the dynamic Monte Carlo simulation, which is based on the binary collision approximation. The dependences of sputtering yields on the incident energy and angle, as well as the comparisons of results calculated using the Monte Carlo methed with results from experiments, are discussed. Energy spectrum and angular distributions of sputtered species, the depth of origin of the sputtered particles as well as range distributions of incident ions are given. From a comparison between the related experimental data and the calculated results with static and dynamic simulation it has been found that a better agreement is obtained for dynamic simulation.     

Adsorption-induced step formation

Through an interplay between density functional calculations, Monte Carlo simulations and scanning tunneling microscopy experiments, we show that an intermediate coverage of CO on the Pt(110) surface gives rise to a new rough equilibrium structure with more than 50% step atoms. CO is shown to bind so strongly to low-coordinated Pt atoms that it can break Pt-Pt bonds and spontaneously form steps on the surface. It is argued that adsorption-induced step formation may be a general effect, in particular at high gas pressures and temperatures.     

Monte Carlo simulation of photoelectron angular distribution

A practical simulation method has been performed for studies of the influence of surface excitations on the angular distributions of photoelectron peak intensities. The surface effects have been incorporated into simulations by using the surface excitation parameters (SEPs) which have been calculated with the extended Drude dielectric function. Also, elastic scattering cross sections are calculated using the finite difference method for a Hartree-Fock-Wigner-Seitz potential in the Dirac equation to take into account the solid-state effect. Results of Monte Carlo simulations reveal that surface effects lead to a reduction of the intensities at small detection angles and a sharp decrease at large angles since the surface excitation is most probable for glancing electrons. The calculated results taking into account surface effects are in better agreement with the experimental data.     

Investigation of nucleation and grain growth in 2-dimensional systems by using generalized Monte Carlo simulations

In this study, nucleation and grain growth was studied by using 2-dimensional generalized Monte Carlo simulations and experiments. As an attempt to improve the JMAK model, we proposed a new differential equation to be able to model nucleation and growth phenomena using nonextensive thermostatistics. One of the reasons that we would like to perform generalized Monte Carlo simulations in studying of nucleation and grain growth phenomena is that the generalized Monte Carlo algorithm was shown to be more effective than the standard Monte Carlo algorithm and also than the standard Molecular Dynamic algorithm in locating the minimum energy configuration. Therefore, for a given temperature, the fact that a configuration of the system with lower energy could be obtained by using the generalized Monte Carlo simulation means that a different textural configuration of grain growth could be also expected. In this respect, it is possible to say that the nonextensive statistics might be an appropriate tool in studying of nucleation and growth phenomena.     

Study on the structure functions of electrons and the energy flow in the soft component of cosmic-ray extensive air showers

Summary Cosmic-ray air shower structure functions for the distance dependence of electron density in cosmic-ray air showers in the size range 10⁴⋎10⁸ have been computed for their intercomparison and comparison with Monte Carlo simulation results and measurements from recent experiments. The analysis has yielded the present status of theoretical structure functionsvis à vis experimental results and Monte Carlo simulation distributions. The effect of core location error on the lateral distribution of electrons is also discussed from the point of view of different theoretical and experimental results. The energy flow in the soft component of air showers of size ∼4·10⁵ has been evaluated within a ring of radius 10m about the axis of the showers.     

Simple numerical model of radio wave multiple scattering effects in the ionospheric plasma layer

Numerical simulation of radio energy transfer in the ionospheric layer with random small-scale irregularities for the case of a point ground-based source and total reflection has been carried out using a specially designed algorithm based on Monte Carlo method ideas. The model demonstrates a redistribution of the reflected radiation power at the Earth's surface caused by multiple scattering. The data obtained can serve as confirmation of the effect of the anomalous attenuation of the signal power in the vicinity of the sounder. This result is in agreement with a more rigorous theory of the anomalous attenuation effect based on the solution of the radiative transfer equation.     

Recent applications of Monte Carlo methods for semiconductor microdevice simulation

Monte Carlo simulations for semiconductor devices are very time consuming. We have investigated ways to speed up calculations on supercomputers and a method to incorporate overshoot effects in simple drift-diffusion models for submicron devices, using coefficients obtained from Monte Carlo experiments. An Ensemble Monte Carlo algorithm, suitable for self-consistent device simulation, has been vectorized, and in preliminary runs three times faster on a CRAY X/MP 48 supercomputer. The inclusion of overshoot terms in a drift-diffusion simulation for a MESFET structure, shows that the main overshoot effects can be incorporated in a simple model suitable for circuit simulation. Increased problems in stability, however, reduce the efficiency of traditional finite difference schemes and require further refinement in the numerical methods.     

MONTE CARLO STUDIES OF RADIATION DAMAGE INDUCED BY FUSION:DYNAMIC SIMULATION OF SPUTTERING

In this paper, the sputtering caused by fusion of ⁴He particles in the first wall materials is investigated by using the dynamic Monte Carlo simulation, which is based on the binary collision approximation. The dependences of sputtering yields on the incident energy and angle, as well as the comparisons of results calculated using the Monte Carlo methed with results from experiments, are discussed. Energy spectrum and angular distributions of sputtered species, the depth of origin of the sputtered particles as well as range distributions of incident ions are given. From a comparison between the related experimental data and the calculated results with static and dynamic simulation it has been found that a better agreement is obtained for dynamic simulation.