Simulation Of Electron Transport Research Articles

Gyrokinetic simulations of neoclassical electron transport and bootstrap current generation in tokamak plasmas in the TRIMEG code

For magnetic confinement fusion in tokamak plasmas, some of the limitations to the particle and energy confinement times are caused by turbulence and collisions between particles in toroidal geometry, which determine the “anomalous” and the neoclassical transport, respectively. Neoclassical effects are also responsible for the intrinsically generated bootstrap current, and only the self-consistent modeling of neoclassical and turbulent processes can ultimately give accurate predictive results. In this work, we focus on the implementation of neoclassical physics in the gyrokinetic code TRIMEG, which is a TRIangular MEsh-based Gyrokinetic code that can handle both the closed and open field line geometries of a divertor tokamak. We report on the implementation of a simplified Lorentz collision operator in TRIMEG. For comparison with neoclassical theory, the calculation of flux surface averages is necessary. Since the code uses an unstructured mesh, a procedure for calculating the flux surface averages of particle and energy fluxes and the bootstrap current is derived without relying on the poloidal coordinate, which is useful also for other simulations in unstructured meshes. With the newly implemented collision operator, we study electron transport and bootstrap current generation in a plasma with a finite density gradient but uniform temperature for various simplified and realistic geometries. Compared with neoclassical theory, good agreement is obtained for the large aspect ratio case regarding the particle and energy fluxes as well as the bootstrap current. However, some discrepancies are observed at moderate aspect ratio and for a case with the realistic geometry of the ASDEX Upgrade tokamak. These deviations can be explained by different treatments and approximations in theory and simulation. In this paper, we demonstrate the capability to calculate the electron transport and bootstrap current generation in TRIMEG, which will allow for the self-consistent inclusion of neoclassical effects in gyrokinetic simulations in the future.

Frontiers, challenges, and solutions in modeling of swift heavy ion effects in materials

Since a few breakthroughs in the fundamental understanding of the effects of swift heavy ions (SHIs) decelerating in the electronic stopping regime in the matter have been achieved in the last decade, it motivated us to review the state-of-the-art approaches in the modeling of SHI effects. The SHI track kinetics occurs via several well-separated stages and spans many orders of magnitude in time: from attoseconds in ion-impact ionization depositing an extreme amount of energy in a target to femtoseconds of electron transport and hole cascades, to picoseconds of lattice excitation and response, to nanoseconds of atomic relaxation, and even longer times of the final macroscopic reaction. Each stage requires its own approaches for quantitative description. We discuss that understanding the links between the stages makes it possible to describe the entire track kinetics within a hybrid multiscale model without fitting procedures. The review focuses on the underlying physical mechanisms of each process, the dominant effects they produce, and the limitations of the existing approaches, as well as various numerical techniques implementing these models. It provides an overview of the ab initio-based modeling of the evolution of the electronic properties, Monte Carlo simulations of nonequilibrium electronic transport, molecular dynamics modeling of atomic reaction including phase transformations and damage on the surface and in the bulk, kinetic Mote Carlo of atomic defect kinetics, and finite-difference methods of track interaction with chemical solvents describing etching kinetics. We outline the modern methods that couple these approaches into multiscale and combined multidisciplinary models and point to their bottlenecks, strengths, and weaknesses. The analysis is accompanied by examples of important results, improving the understanding of track formation in various materials. Summarizing the most recent advances in the field of the track formation process, the review delivers a comprehensive picture and detailed understanding of the phenomenon. Important future directions of research and model development are also outlined.

Simulations of hot electron transport in the radiation-ablated plasmas

Abstract The transport of hot electrons in inertial confinement fusion (ICF) is integrated problem due to the coupling of hydrodynamic evolution. Here a hot electron transport code is developed and coupled to the radiation hydrodynamic code MULTI1D. Using the code, the hot electron beam slowing-down and ablation processes are simulated. The ablation pressure scaling law of hot electron beams is confirmed in our simulations. We attempt to simulate the hot electron transport in the condition of indirect drive ICF, where the spatial profile of hot electron energy deposition is presented around the compressed region. It is shown the hot electron can prominently increase the total ablation pressure in the early phase of radiation-ablated plasmas. So, our studies suggest a potential driven asymmetry mechanism may occur due to irradiation of asymmetry energetic hot electron beam. The possible degradation from the hot electron transport and preheating is also discussed.

Monte Carlo electron transport simulation study based on NPTS program

Monte Carlo programs are increasingly considered the most accurate tool for simulating particle transport problems. The neutron-photon transport simulation capabilities of domestic particle transport Monte Carlo softwares are relatively advanced, while the electron transport simulation functions have not been well developed yet. This paper independently developed the functions of electron transport and photon-electron transport in the CH (condensed history technique) scheme based on the NPTS (Neutron Photon Transport System) program, and implemented the multi-coupling transport simulation of neutrons, photons, and electrons, which can meet the needs of actual applications. Several test models were run on both NPTS and the popular programs such as EGS and RMC to verify the correctness of NPTS. In addition, an energy deposition tally is developed. It is shown both theoretically and experimentally that the energy deposition calculation by NPTS are more accurate than RMC.

Scanning drift tube measurements and kinetic studies of electron transport in CO

We present scanning drift tube measurements of electron swarm transport coefficients in CO as a function of the reduced electric field at room temperature under time-of-flight conditions. The measurements are compared to modeling results and other available experimental data on swarm transport over the broad range of from 2 Td to 1603 Td. The modeling results are obtained in Monte Carlo simulations and by solving the electron Boltzmann equation using a multi-term approach and the density gradient expansion procedure. We find generally good agreement between the measured and calculated transport coefficients. We propose a strategy to improve the cross-section set used to explain certain discrepancies at lower values. Measurements and calculations of electron transport coefficients under hydrodynamic conditions are complemented by Monte Carlo simulations of electron transport in an idealized steady-state Townsend (SST) setup. The ionization coefficient is calculated as a function of from the spatial density profiles of the electrons and compared to the corresponding values evaluated from the knowledge of the effective ionization frequency, drift velocity and longitudinal diffusion coefficient. Contrary to the traditional views, according to which the spatial relaxation of the mean energy and other transport properties for electrons in molecular gases is most commonly monotonic or quasi-monotonic, we find a ‘window’ of where the SST transport properties of the electrons exhibit oscillatory behavior as they relax towards the equilibrium state far downstream from the electron emitting boundary.

Light-transport incorporated plastic scintillator response to prompt gamma-rays for use in range verification of proton therapy

In this study, the prompt gamma-rays (PGs) produced during the interactions of proton beams of various energies have been investigated using the MCNPX2.6 Monte Carlo code. Having considered a detection setup consisting of a thick lead collimator and a commercial plastic scintillator, the event-by-event data, generated by the PTRAC card of the MCNPX code, when the scintillator is exposed to PGs have been extracted before they are used in a dedicated light transport code, PHOTRACK. The plastic scintillator response when it is moved along the phantom axis determines the flux variation of proton-induced PGs which can be further related to the longitudinal deposition energy profile of protons, i.e., the Bragg curve. The present study shows that the Bragg peak location is ∼3.7 cm after the PG peak for different proton energies of interest. The uncertainty in the Bragg peak location data is about 0.02 cm which can be improved by taking into account the precise electron-transport simulation details.

Efficient Ohmic Contact in Monolayer CrX2N4 (X = C, Si) Based Field‐Effect Transistors

AbstractDeveloping Ohmic contact systems or achieving low contact resistance is significant for high‐performance semiconductor devices. This work comprehensively investigates the interfacial properties of CrX2N4 (X = C, Si) based field‐effect transistors (FETs) with different metal (Ag, Au, Cu, Ni, Pd, Pt, Ti, and graphene) electrodes by using electronic structure calculations and quantum transport simulations. It is highlighted that the stronger interlayer coupling allows CrC2N4 to form an n‐type Ohmic contact with Ti electrode in the vertical direction. Furthermore, the absence of tunneling barrier at the CrC2N4–Ti interface greatly improves the electron injection efficiency. On the other hand, the studied metals form Schottky contact with CrC2N4 at the lateral interface due to Fermi level pinning (FLP) effects. Surprisingly, the strong FLP effects restrict the Schottky barrier heights of CrSi2N4‐metal contacts to a narrow range. Where Ag, Au, Ni, Pd, Pt, Ti electrodes and Ag, Ti electrodes form ideal ohmic contact with CrSi2N4 in the vertical and lateral directions, respectively, while the other metals form quasi‐ohmic contact. Ti exhibits the highest contact performance as the electrode in both CrC2N4 and CrSi2N4 based FETs. The findings may provide fundamental understanding for designing high‐performance and energy‐efficient FETs based on CrX2N4.

Dual transmission channels at metal-MoS2/WSe2 hetero-bilayer interfaces.

van der Waals heterostructures (vdWHs) open the possibility of creating novel semiconductor materials at the atomic scale that demonstrate totally new physics and enable unique functionalities, and have therefore attracted great interest in the fields of advanced electronic and optoelectronic devices. However, the interactions between metals and vdWHs semiconductors require further investigation as they directly affect or limit the advancement of high-performance electronic devices. Here we study the contact behavior of MoS2/WSe2 vdWHs in contact with a series of bulk metals using ab initio electronic structure calculations and quantum transport simulations. Our study shows that dual transmission paths for electrons and holes exist at the metal-MoS2/WSe2 hetero-bilayer interfaces. In addition, the metal-induced bandgap state (MIGS) of the original monolayer disappears due to the creation of the heterolayer, which weakens the Fermi level pinning (FLP) effect. We also find that the creation of the heterolayer causes a change in the Schottky barrier height (SBH) of the non-ohmic contact systems, whilst this does not occur so easily in the ohmic contact systems. In addition, our results indicate that when Al, Ag and Au are in contact with a MoS2/WSe2 hetero-bilayer semiconductor, a low contact barrier exists throughout the whole transmission process causing the charge to tunnel to the MoS2 layer, irrespective of whether the MoS2 is in contact with the metals as the nearest layer or as the next-nearest layer. Our work not only offers new insights into electrical contact issues between metals and hetero-bilayer semiconductors, but also provides guidance for the design of high-performance vdWHs semiconductor devices.

Evaluated electron scattering cross section dataset for gaseous benzene in the energy range 0.1-1000 eV.

In this study, a complete and self-consistent cross section dataset for electron transport simulations through gaseous benzene in the energy range 0.1-1000 eV has been critically compiled. Its reliability has been evaluated through a joint experimental and computational procedure. To accomplish this, the compiled dataset has been used as input for event-by-event Monte Carlo simulations of the magnetically confined electron transport through gaseous benzene, and the simulated transmitted intensity has been compared with the experimental one for different incident energies and benzene gas pressures.

Mathematical Simulation of Electron Transport in the Primary Photosynthetic Processes.

Summarized results of investigation of regulation of electron transport and associated processes in the photosynthetic membrane using methods of mathematical and computer modeling carried out at the Department of Biophysics, Faculty of Biology, Lomonosov Moscow State University, are presented in this review. Detailed kinetic models of processes in the thylakoid membrane were developed using the apparatus of differential equations. Fitting of the model curves to the data of spectral measurements allowed us to estimate the values of parameters that were not determined directly in experiments. The probabilistic method of agent-based Monte Carlo modeling provides ample opportunities for studying dynamics of heterogeneous systems based on the rules for the behavior of individual elements of the system. Algorithms for simplified representation of Big Data make it possible to monitor changes in the photosynthetic apparatus in the course of culture growth in a photobioreactor and for the purpose of environmental monitoring. Brownian and molecular models describe movement and interaction of individual electron carrier proteins and make it possible to study electrostatic, hydrophobic, and other interactions leading to regulation of conformational changes in the reaction complexes. Direct multiparticle models explicitly simulate Brownian diffusion of the mobile protein carriers and their electrostatic interactions with multienzyme complexes both in solution and in heterogeneous interior of a biomembrane. The combined use of methods of kinetic and Brownian multiparticle and molecular modeling makes it possible to study the mechanisms of regulation of an integral system of electron transport processes in plants and algae at molecular and subcellular levels.

Electron transport with the McKelvey–Shockley flux method: The effect of electric field and electron–phonon scattering

The McKelvey–Shockley (McK–S) flux method is a semi-classical transport theory that captures ballistic and non-equilibrium effects and can treat carrier flow from the nano-scale to the macro-scale. This work introduces a revised formulation of the McK–S flux equations for electron transport, in order to resolve the energy dependence of the fluxes, capture the effect of electric field, and include acoustic/optical phonon scattering. This updated McK–S formalism is validated by simulating electron transport across a finite-length semiconductor under the influence of a constant electric field under varying conditions, from ballistic to diffusive and from near-equilibrium to non-equilibrium, and benchmarked against solutions of the Boltzmann transport equation (BTE). The McK–S results display good agreement with those of the BTE, including the directed fluxes and heating profiles, with the electron density showing larger differences when far from equilibrium. Compared to other more rigorous techniques, the McK–S flux method is physically intuitive and computationally efficient and, thus, well suited to treat systems that are complex and/or span multiple length scales.

Low-pressure THGEM-based operation with Ne＋ H2 Penning mixtures

The operation of Thick Gas Electron Multipliers (THGEMs) in Time Projection Chambers (TPCs) using various gas mixtures has applications in various nuclear and particle physics experiments. Of particular interest in low-energy nuclear physics is study of nuclear reactions involving Ne isotopes. These reactions can be studied using Ne-based gas mixtures at low pressures in TPCs used as active targets for radioactive beams. We report on the low-pressure operation of THGEMs in Ne + H2 gas mixtures. We show that, since the Ne+H2 forms a Penning pair, higher gains with THGEMs are achievable compared to pure neon gas. Moreover, H2 acts as a quench gas allowing for higher THGEMs voltages while producing minimal background in reactions such as fusion compared to carbon-based neon gas mixtures. Detailed electron transport and amplification simulations have been performed and they qualitatively agree with the increased gain H2 provides in the Ne:H2 mixture. The higher THGEM gains that are achieved with a Ne:H2 mixture will enhance the study of Ne-based reactions in active-target detectors that have high-granularity pad planes, leading to higher spatial-resolution heavy-ion track data.

Numerical analysis of isotope effect in NIFS negative ion source

Result of hydrogen (H) and deuterium (D) experiments done by NIFS research and development negative ion source (RNIS) demonstrated that the co-extracted electron current with the negative ions and the electron density in the driver region in the D experiment have been around three times higher than that in the H experiment. To investigate mechanism of this difference, electron transport simulation using 3D kinetic particle tracking model KEIO-MARC code has been modified and applied to analysis of the isotope effect in the NIFS negative ion source. Simulation result suggests that impacts of isotope effects of sheath potential drop, coulomb collisions, and some reactions of ground state molecules and ions on the electron density is not large to explain the experimental result of the increase in the electron density in the plasma.

Simulating the Feasibility of Using Liquid Micro-Jets for Determining Electron-Liquid Scattering Cross-Sections.

The extraction of electron–liquid phase cross-sections (surface and bulk) is proposed through the measurement of (differential) energy loss spectra for electrons scattered from a liquid micro-jet. The signature physical elements of the scattering processes on the energy loss spectra are highlighted using a Monte Carlo simulation technique, originally developed for simulating electron transport in liquids. Machine learning techniques are applied to the simulated electron energy loss spectra, to invert the data and extract the cross-sections. The extraction of the elastic cross-section for neon was determined within 9% accuracy over the energy range 1–100 eV. The extension toward the simultaneous determination of elastic and ionisation cross-sections resulted in a decrease in accuracy, now to within 18% accuracy for elastic scattering and 1% for ionisation. Additional methods are explored to enhance the accuracy of the simultaneous extraction of liquid phase cross-sections.

Interfacial electrical properties and transport properties of monolayer black AsP alloy in contact with metal

With strong structural stability, ultra-high carrier mobility and controllable direct band gap of semiconductors, the new two-dimensional (2D) monolayer black arsenic-phosphorus (ML b-AsP) alloy has recently attracted much attention in nanoelectronic devices. Through first-principles electronic structure calculations and quantum transport simulations, the interfacial electrical properties of the ML b-AsP/metal (Ag, Al, Au, Fe, Pd, Pt) contacts and transport properties of the integral field effect transistor (FET) configurations constructed with ML b-AsP alloy are investigated first and systematically. The results of electronic structure calculations show that the ML b-AsP alloy is strongly adsorbed to metal substrates and has undergone metallization, which leads to a weak Schottky contact at all the AsP/metal interfaces. Whereas quantum transport simulations show that, with the exception of Pt electrode FET configuration, there are small lateral transport barriers at the electrode/channel interfaces for the other five configurations. The calculations show that the FET configuration with Pt electrode provides better electrical transport performance. In addition, except for the Pd electrode configuration, other configurations exhibit an excellent negative differential conductance (NDC) effect, and some configurations exhibit significant rectifying behavior. These theoretical findings provide guidance, inspiration and insight for the design of future electronic devices based on the ML b-AsP alloy.

Evaluation of the electron transport algorithm in magnetic field in EGS5 Monte Carlo code.

To evaluate the accuracy of electron transport in the magnetic field of Electron Gamma Shower version 5 (EGS5) by using the special Fano cavity test. To simulate electron transport in the magnetic field, the trajectory of the electron was reconstructed with a short step length to restrict fractional energy loss, and the maximum user step length (mxustep) was set at 0.01cm or 0.001cm. For the special Fano cavity test, three-layer slab Fano test geometry was used, and uniform and isotropic per unit mass mono-energetic electrons with 0.01, 0.1, 1.0, and 10MeV were permitted from the central axis of geometry in 0.35T and 1.5T. Furthermore, the magnetic field strength was scaled based on the mass density of the material. The relative difference between the calculated dose to gap and the theoretical value was evaluated. Furthermore, the special Fano cavity test was also performed using EGSnrc with the electron-enhanced electric and magnetic field macros under the same conditions, and the results were compared with those of EGS5. Deviations in 0.35T were within 0.3% regardless of the parameter settings. In 1.5T, stable results within 0.3% were obtained using 0.001cm as the mxustep, except for one at 10MeV. Further, the accuracy of EGSnrc was within 0.2%, except for 10MeV for a 0.2-cm gap in 1.5T. EGS5 with the appropriate parameter settings enable electron transport in magnetic fields similar with the accuracy of EGSnrc.

A complete data set for the simulation of electron transport through gaseous tetrahydrofuran in the energy range 1\u2013100 hbox {eV}

A self-consistent data set, with all the necessary inputs for Monte Carlo simulations of electron transport through gaseous tetrahydrofuran (THF) in the energy range 1–100 eV, has been critically compiled in this study. Accurate measurements of total electron scattering cross sections (TCSs) from THF have been obtained, and considered as reference values to validate the self-consistency of the proposed data set. Monte Carlo simulations of the magnetically confined electron transport through a gas cell containing THF for different beam energies (3, 10 and 70 eV) and pressures (2.5 and 5.0 mTorr) have also been performed by using a novel code developed in Madrid. In order to probe the accuracy of the proposed data set, the simulated results have been compared with the corresponding experimental data, the latter obtained with the same experimental configuration where the TCSs have been measured.Graphic

Assessment of scattered radiation from hand-held dental x-ray equipment using the Monte Carlo method

The objective of the present study was to evaluate the intensity and spatial distribution of the scattered radiation caused by the use of hand-held x-ray equipment in the zone occupied by the operator, using the Monte Carlo simulation for radiographic views of the upper and lower incisor teeth, and the consequent evaluation of the equivalent dose in the lens. In order to carry out this evaluation, the geometry of a typical dental facility with plaster walls containing the scattering object was used for the computational scenario implemented for the Monte Carlo method simulation. The PENELOPE code for Monte Carlo simulation of electron and photon transport was used with the radiation beam represented by a 60 kV spectrum, 1.5 mm Al and tungsten target. The simulations were carried out with typical parameters for workload and the number of radiographs/week. The results showed that the exposure levels varied significantly according to the angle of the x-ray beam and with the distance to the scattering object. It is concluded that the incorporation of hand-held equipment in dental radiology must be accompanied by the surveillance of occupational exposure levels and a review of the training structure of professionals in dental radiology regarding aspects of radiological protection and the particularities of using this type of equipment.

Effect of a Model of the Electron Angular Scattering on the Electron Runaway Rate in Helium

It is known that, in the strong electric field, electrons undergo continuous acceleration [runaway electrons (REs)] even in dense media, receiving from the field more energy than lose via interactions with the ambient atomic particles. We, here, analyze the effect of the angular scattering of electrons in inelastic interactions on the runaway process. For this purpose, we developed a Monte Carlo (MC) code and, having carried out simulations of electron transport in the helium of atmospheric density, calculated the runaway rate at the field strengths of 50–300 kV cm−1. We show that different models of the electron scattering lead to a tenfold difference in the runaway rate magnitudes.

Betaboltz: A Monte-Carlo simulation tool for gas scattering processes

We present an open-source code for the simulation of electron and ion transport for user-defined gas mixtures with static uniform electric and magnetic fields. The program provides microscopic interaction simulation and is interfaced with cross-section tables published by LXCat[1]. The framework was validated against drift velocity tables available in literature obtaining an acceptable match for atomic and non-polar molecular gases with spherical symmetry. The code is written in C++17 and is available as a shared library for easy integration into other simulation applications. Program summaryProgram Title: BetaboltzCPC Library link to program files:https://doi.org/10.17632/hjhx8bj45c.1Licensing provisions: LGPL v3Programming language: C++17Nature of problem: Simulations of electron and ion transport in arbitrary gas mixture under static uniform electric and magnetic fields.Solution method: Particle motion using classical and relativistic equation via interaction sampling using Monte-Carlo techniques.Additional comments including restrictions and unusual features: At the time of writing only static uniform electromagnetic fields are supported. However, the implementation of arbitrary fields can be added given an analytical solution is available. A custom XML format for cross-section was developed, because full compatibility with LXCat [1] XML format was not possible. Cross-section databases in the new format are available in the download section of the LXCat site [2].