Displacement per atom calculation in YBCO superconductors through Monte Carlo simulation

The results of the calculations of the displacements per atom distribution induced by the gamma irradiation up to 15 MeV on YBa₂Cu₃O_7−x superconducting slabs are presented. Firstly, a calculation procedure for the displacement cross sections and the displacement per atom distributions was applied using the Monte Carlo simulation through the MCNPX code system. Then, based on this algorithm, the displacement per atom in-depth distributions were calculated starting from the energy flux distributions obtained from the simulation process, taking into account the contribution from each atom, obtaining a predominance of the Cu-O₂ planar sites over yttrium and barium atoms and more specifically the oxygen atoms predominate at low energies and the copper atoms at higher energies. Finally, the linear correlation observed between the displacement per atom distributions and energy deposition profiles at each incident energy was analyzed.     

Algorithm for forcing scattered radiation to arbitrary convex regions in neutral particle Monte Carlo simulation

A new algorithm is presented to improve the efficiency of neutral particle Monte Carlo radiation transport. When a radiation quantum is produced from a source or undergoes a scattering event, it is divided into two parts. One continues to undergo the normal analogue transport process. The other is deterministically transported to a randomly selected point on the surface of an arbitrary convex region, from where it continues normal transport. Application of this approach substantially improves efficiency in cases where particles must reach small geometric regions in order to make tally contributions. The algorithm is demonstrated in a simulation of X-ray scattering in a radiographic imaging application.     

The Monte Carlo code CEARCPG for coincidence prompt gamma-ray neutron activation analysis

Prompt gamma-ray neutron activation analysis (PGNAA) is widely used to determine the elemental composition of bulk samples. The detection sensitivities of PGNAA are often restricted by the inherent poor signal-to-noise ratio (SNR). There are many sources of noise (background) including the natural background, neutron activation of the detector, gamma-rays associated with the neutron source and prompt gamma-rays from the structural materials of the analyzer. Results of the prompt gamma-ray coincidence technique show that it could greatly improve the SNR by removing almost all of the background interferences. The first specific Monte Carlo code (CEARCPG) for coincidence PGNAA has been developed at the Center for Engineering Application of Radioisotopes (CEAR) to explore the capabilities of this technique. Benchmark bulk sample experiments have been performed with coal, sulfur, and mercury samples and indicate that the code is accurate and will be very useful in the design of coincidence PGNAA devices.     

A kinetic Monte Carlo approach for the analysis of trapping effect on the defect accumulation in neutron-irradiated Fe

The trapping effect of self-interstitial atom (SIA) clusters in neuron-irradiated Fe was analyzed in terms of generic traps. The effect of the cut-off size between sessile and glissile SIA clusters was investigated. The accumulation of SIA clusters decreased drastically as the cut-off size increased, which originated from the elimination of the SIA clusters at a grain boundary through its one-dimensional motion. When the immobile generic traps were introduced to the kinetic Monte Carlo simulation model, the effect of trap parameters was assessed. An increase in the binding energy between the trap and SIA-species resulted in a decrease in the number of mono-SIAs that were dissociated from the trap and a corresponding delay in visible SIA clusters. The size-dependent prefactor for the dissociation rate of trapped SIA clusters was necessary for a realistic accumulation behavior of SIA clusters. The trap density affects the density and size of the accumulated SIA cluster density during irradiation. This parameterization of generic traps provided insight into the mechanism of accumulation of SIA and SIA cluster.     

Incidence-angle dependent Cs incorporation in Si during low-energy bombardment: A dynamic computer simulation study

The implantation of Cs atoms in silicon was investigated by dynamic computer simulations using the Monte-Carlo code T-DYN that takes into account the gradual change of the target composition due to the Cs irradiation. The incorporation of Cs atoms was studied for incidence angles ranging from 0° to 85° and for four impact energies (0.2, 0.5, 1 and 3 keV). The total implantation fluences were (1-2) × 10¹⁷ Cs/cm², well above the values required to reach a stationary state. The steady-state Cs surface concentrations exhibit a pronounced dependence on impact angle and energy. At normal incidence, they vary between ∼0.57 (at 0.2 keV) and ∼0.18 (3 keV), but decrease with increasing incidence angle. Under equilibrium, the partial sputtering yield of Si exhibits the typical dependence on incidence angle, first increasing up to a maximum value (at ∼70°-75°) and declining sharply for larger angles. For all irradiation conditions a strongly preferential sputtering of Cs as compared to Si atoms is found, increasing with decreasing irradiation energy (from 4.6 at 3 keV to 7.2 at 0.2 keV) and for nearer-normal incidence.     

A Monte Carlo investigation of secondary electron emission from solid targets: Spherical symmetry versus momentum conservation within the classical binary collision model

A Monte Carlo scheme is described where the secondary electron generation has been incorporated. The initial position of a secondary electron due to Fermi sea excitation is assumed to be where the inelastic collision took place, while the polar and azimuth angles of secondary electrons can be calculated in two different ways. The first one assumes a random direction of the secondary electrons, corresponding to the idea that slow secondary electrons should be generated with spherical symmetry. Such an approach violates momentum conservation. The second way of calculating the polar and azimuth angles of the secondary electrons takes into account the momentum conservation rules within the classical binary collision model. The aim of this paper is to compare the results of these two different approaches for the determination of the energy distribution of the secondary electrons emitted by solid targets.     

Modeling of radiation-induced bystander effect using Monte Carlo methods

Experiments showed that the radiation-induced bystander effect exists in cells, or tissues, or even biological organisms when irradiated with energetic ions or X-rays. In this paper, a Monte Carlo model is developed to study the mechanisms of bystander effect under the cells sparsely populated conditions. This model, based on our previous experiment which made the cells sparsely located in a round dish, focuses mainly on the spatial characteristics. The simulation results successfully reach the agreement with the experimental data. Moreover, other bystander effect experiment is also computed by this model and finally the model succeeds in predicting the results. The comparison of simulations with the experimental results indicates the feasibility of the model and the validity of some vital mechanisms assumed.     

Monte Carlo simulations of a portable prompt gamma system for nondestructive determination of chloride in reinforced concrete

In this work, the MCNP code was used to perform Monte Carlo simulations of the operation of a portable prompt gamma neutron activation (PGNA) system for chloride detection in reinforced concrete. The system consists of a moderated ²⁵²Cf neutron source, a high purity germanium (HPGe) gamma ray detector and a portable multichannel analyzer. The system maximum weight is 23 kg with a largest dimension of 31 cm. The simulations utilized a hybrid approach, which consisted of using MCNP simulations to model neutron transport and ray tracing for gamma ray transport, which considerably reduces computation time in comparison to a fully coupled neutron/photon Monte Carlo simulations. The simulations have shown that the current moderator design effectively thermalizes the neutron energy spectrum. At low to moderate chloride concentrations, the hybrid simulation model of the PGNA chloride detector shows very good agreement with experimental data. The MCNP computations predicted that for a standard error of 10% in counting statistics, the detection of a 2000 ppm chloride concentration (the corrosion threshold) in reinforced concrete can be achieved in a seven minute counting period. This represents a significant improvement over the current standard destructive method of measuring chlorides in concrete. Over the range of water to cement (w/c) ratios normally found in concrete mixes (0.38-0.55), the chloride signal strength shows very little variation especially at the lower chloride concentrations. Thus for all practical purposes the chloride signal remains insensitive to the w/c ratio. Similarly, the chloride signal strength does not vary significantly if limestone coarse or fine aggregate is used in place of quartz.     

Unbiased Monte Carlo simulation of the Compton profile

Recent comparisons between analytical (deterministic) computations using the code SHAPE, and Monte Carlo (MC) simulations of Compton scattering using different codes show discrepancies in the shape of the Compton peak (the so-called Compton profile), specially for medium-low energy X-ray excitation. Considering the analytical computations as a reference model, the standard approach adopted for generating the Compton profile in different MC codes (EGSnrc, MCNP, MCSHAPE) has been studied comparatively in order to discover a reason for the difference. Apparently there is a bias in the profile generation which is common to all the codes and is related to the assumption of completely populated atomic orbitals contributing to the scattering. Such an assumption does not agree with the equivalence condition between the integrated Compton profile in the Impulse Approximation (IA) and the Waller-Hartree (WH) scattering function.In this article, we report the comparisons mentioned above for a paradigmatic case and propose an unbiased MC algorithm for the simulation of the Compton scattering.     

Investigation by slow positron beam of defects in CLAM steel induced by helium and hydrogen implantation

Hydrogen and helium ion beams delivering different doses are used in the ion implantation, at room temperature, of China Low Activation Martensitic (CLAM) steel and the induced defects studied by Doppler broadening of gamma-rays generated in positron annihilation. Defect profiles are analysed in terms of conventional S and W parameters, measures of relative contributions of low and high-momentum electrons in the annihilation peak, as functions of incident positron energies E up to 30 keV. The behaviours of the S-E, W-E and S-W plots under different implantation doses indicate clearly that the induced defect size has obvious variation with depth, taking values that interpolate between surface and bulk values, and depend mainly on helium ion fluences. The S-W plot indicates that two types of defects have formed after ion implantation.     

Monte Carlo analysis of pion contribution to absorbed dose from Galactic cosmic rays

Accurate knowledge of the physics of interaction, particle production and transport is necessary to estimate the radiation damage to equipment used on spacecraft and the biological effects of space radiation. For long duration astronaut missions, both on the International Space Station and the planned manned missions to Moon and Mars, the shielding strategy must include a comprehensive knowledge of the secondary radiation environment. The distribution of absorbed dose and dose equivalent is a function of the type, energy and population of these secondary products. Galactic cosmic rays (GCR) comprised of protons and heavier nuclei have energies from a few MeV per nucleon to the ZeV region, with the spectra reaching flux maxima in the hundreds of MeV range. Therefore, the MeV-GeV region is most important for space radiation. Coincidentally, the pion production energy threshold is about 280 MeV. The question naturally arises as to how important these particles are with respect to space radiation problems. The space radiation transport code, HZETRN (High charge (Z) and Energy TRaNsport), currently used by NASA, performs neutron, proton and heavy ion transport explicitly, but it does not take into account the production and transport of mesons, photons and leptons. In this paper, we present results from the Monte Carlo code MCNPX (Monte Carlo N-Particle eXtended), showing the effect of leptons and mesons when they are produced and transported in a GCR environment.     

Modeling and simulation of irradiation hardening in structural ferritic steels for advanced nuclear reactors

Hardening and embrittlement are controlled by interactions between dislocations and irradiation induced defect clusters. In this work we employ the visco plastic self consistent (VPSC) polycrystalline code in order to model the yield stress dependence in ferritic steels on the irradiation dose. We implement the dispersed barrier hardening model in the VPSC code by introducing a hardening law, function of the strain, to describe the threshold resolved shear stress required to activate dislocations. The size and number density of the defect clusters varies with the irradiation dose in the model. We find that VPSC calculations show excellent agreement with the experimental data set. Such modeling efforts can both reproduce experimental data and also guide future experiments of irradiation hardening.     

Detailed spatial measurements and Monte Carlo analysis of the transportation phenomena of thermal and epithermal neutrons from the 12-GeV proton transport line to an access maze

In order to investigate the neutron transportation from a beam-line tunnel to an access maze at a 12-GeV proton accelerator, we measured the spatial distribution of thermal and epithermal neutrons by using the Au activation method in detail. Gold foils were placed at about 70 positions in the maze in the case of the insertion (or extraction) of a copper target of 1 mm thickness into (or from) the beam axis in front of the maze. After the end of accelerator operation, relative activities of the Au foils were simultaneously measured by using an imaging plate technique and the radioactivity of one reference foil was also measured with a HPGe detector to convert to the absolute activities of all foils.It was found that the neutrons reach to the depth of the maze in the case of the insertion of the copper target. This result reflects higher proportion of high-energy particles from the copper target to that from other beam loss points and high-energy particles become the successive source of low-energy neutrons. Furthermore, it was found that several circumstances such as door walls and electric wire cables obviously affect the absorption effect of thermal neutrons. The reaction rates obtained in this study were also used for the benchmark of the Monte Carlo simulation code, MARS15 (version of February 2008). The results of the MARS15 calculations precisely reproduced experimental results and significant effects of the electric wire cables and door walls.     

Vibrational contributions to the stability of point defects in bcc iron: A first-principles study

The purpose of this study is to investigate the modes of vibration of the self-interstitial atoms and the vacancy in bcc iron and to estimate how the vibrational properties can affect the stability of these defects. The phonon density of states of the vacancy and the self-interstitials have been calculated within the quasi harmonic approximation using density functional theory calculations. It was observed that self-interstitial atoms have several localized high frequency modes of vibration related to the stretching of the dumbbell bond, but also soft modes favoring their migration. From the phonon density of states, the vibrational contributions to the free energy have been estimated for finite temperatures. Results are compared to previous work performed by others using empirical potentials. We found a rather large formation entropy for the vacancy, k_B. Our results show that the vibrational entropy can have a significant influence on the formation of the point defects even at moderate temperature. Possible consequences on the mobility of these defects are also discussed.     

Computer simulation of primary damage creation in displacement cascades in copper. I. Defect creation and cluster statistics

Atomic-scale computer simulation has been used to investigate the primary damage created by displacement cascades in copper over a wide range of temperature (100 K ? T ? 900 K) and primary knock-on atom energy (5 keV ? E_PKA ? 25 keV). A technique was introduced to improve computational efficiency and at least 20 cascades for each (E_PKA, T) pair were simulated in order to provide statistical reliability of the results. The total of almost 450 simulated cascades is the largest yet reported for this metal. The mean number of surviving point defects per cascade is only 15-20% of the NRT model value. It decreases with increasing T at fixed E_PKA and is proportional to (E_PKA)^1.1 at fixed T. A high proportion (60-80%) of self-interstitial atoms (SIAs) form clusters during the cascade process. The proportion of clustered vacancies is smaller and sensitive to T, falling from 30% to 60% for T ? 600 K to less than 20% when T = 900 K. The structure of clusters has been examined in detail. Vacancies cluster predominantly in stacking-fault-tetrahedron-type configurations. SIAs tend to form either glissile dislocation loops with Burgers vector b = 1/2<1 1 0> or sessile faulted Frank loops with b = 1/3<1 1 1>. Despite the fact that cascades at a given E_PKA and T exhibit a wide range of defect numbers and clustered fractions, there appears to be a correlation in the formation of vacancy clusters and SIA clusters in the same cascade. The size and spatial aspects of this are analysed in detail in part II [unpublished], where the stability of clusters when another cascade overlaps them is also investigated.     

A new approach for cross section evaluations in the high energy region

A new approach for a cross section evaluation above the resonance region is introduced and described. It employs the KALMAN code and the Monte-Carlo tuning program called the TalysTuner to automatically adjust the model parameters. As a nuclear reaction model code, TALYS is used. The cross sections for ²³⁵U are calculated up to 150 MeV using the new method and compared with the available experimental data and other evaluations.     

用蒙特卡洛方法计算砷化镓中的正电子迁移率

用计算机模拟的方法获得正电子在半导体材料的迁移率，讨论了正电子有效质量，杂质浓度和温度对正电子迁移率的影响。     

Shortening of multi-walled carbon nanotubes by γ-irradiation in the presence of hydrogen peroxide

Multi-walled carbon nanotubes (MWCNTs) were effectively cut with a facile and mild cutting method by using γ-irradiation in the presence of hydrogen peroxide. The TEM, Raman and XRD results showed that the structural integrity of the cut MWCNTs was preserved with a little surface functionalization.     

A study on the effects of the proton flux on the irradiated degradation of GaAs/Ge solar cells

Low-energy proton irradiation is one of the important factors which affect applications of GaAs solar cells in space. The proton flux encountered in orbit is much lower than that used during ground-base radiation experiments, thus ground-based experiments are a so-called accelerated simulating process. In this paper, effects of the proton flux on the degradation of GaAs/Ge solar cells using I-V measurements are investigated. The results indicate that low-energy irradiation seriously damages the solar cells. Regardless of the proton energy, the radiation flux shows no influence on the degradation process of the solar cell. The mechanisms for these effects are discussed in detail here.     

Activation cross sections and isomeric cross section ratios for the (n,2n) reactions on Lu, Pt and Se from 13.5 to 14.6 MeV

The cross sections for the ¹⁷⁵Lu(n,2n)^174m,gLu, ¹⁹⁸Pt(n,2n)^197m,gPt and ⁸²Se(n,2n)^81m,gSe reactions and their isomeric cross section ratios σ_m/σ_g have been measured in the neutron energy range of 13.5-14.6 MeV using the activation technique. Nuclear model calculations using the code HFTT, which employs the Hauser-Feshbach (statistical model) and exciton model (precompound effects) formalisms, were undertaken to describe the formation of the products. The total cross sections for the (n,2n) reaction on ¹⁷⁵Lu, ¹⁹⁸Pt and ⁸²Se are compared with experimental data found in the literature, with results of published empirical formulae, and with values of model calculations including the pre-equilibrium contribution.