温度对bcc铁中He行为影响的模拟研究

温度对bcc铁中的He行为有重要的影响,基于bcc晶格的晶格动力学蒙特卡罗（Lattice Kinetic Monte Carlo,LKMC）方法,模拟研究了298—1298 K范围内温度对bcc铁中He行为的影响.结果表明：温度对bcc铁中He行为的影响可以分为4个阶段：（1）298—598 K,（2）598—798 K,（3）798—998 K,（4）998—1298 K.第一阶段随着温度的增加,晶粒内He原子浓度略有降低,但He泡中平均He原子个数迅速增加;第二阶段随着温度的增加,晶粒内的He原子浓度迅速降低,但He泡中平均He原子个数几乎不变;第三阶段随着温度的增加,晶粒内的He原子浓度和He泡中平均He原子个数均迅速减少;第四阶段随着温度的增加,晶粒内He原子浓度以及He泡中平均He原子个数均有所增加,到1298 K时,晶粒内He原子浓度与室温时相近,几乎没有He原子从铁晶粒内逃逸出.模拟结果与文献正电子湮灭实验结果有很好的吻合. 关键词： bcc铁 He 晶格动力学蒙特卡罗 温度     

氦离子低温预辐照对不锈钢中氦泡生长抑制作用的Monte Carlo模拟研究

实验中已发现氦离子低温预辐照不锈钢材料能有效抑制高温辐照阶段的氦泡生长,但这一结果一直缺少理论解释.基于持续注入粒子的三维格子气模型,采用Monte Carlo模拟方法研究了不同温度模式对氦泡生长行为的影响.研究发现,计算结果能很好地再现氦离子低温预注入抑制高温氦泡生长的实验现象,其原理为低温预注入时材料中形成了较高数密度的小氦泡,由于氦泡数量较多从而限制了氦泡平均尺寸的增大.     

蒙特卡罗方法在低能电子致原子内壳层电离截面测量中的应用

在Monte Carlo方法模拟keV电子碰撞薄膜／厚衬底靶过程中,输入材料数据中采用的内壳层电离截面数据不同,得到的反映膜厚及村底对电离截面测量结果影响的修正因子值也有差别。讨论了Monte Carlo模拟得到的修正因子值受输入材料数据中内壳层电离截面影响的程度,并完成了入射keV电子在法拉第筒中逃逸率的估算工作。 The sensitivity of the correction factor, which describes the combined effect of finite film thickness and the thick substrate in the measurement of atomic inner-shell ionization cross-sections by low-energy electron impact, to the adopted ionization cross-sections in the Monte Carlo simulation is discussed. Moreover, the electron escape ratio from the Faraday cup in our experiment is also obtained by Monte Carlo method.     

电子束光刻的邻近效应及其模拟

用Monte Carlo方法模拟和分析了电子束光刻中限制其分辨率的主要因素——邻近效应的影响.分析了入射电子束的形状、入射电子的能量、衬底材料和厚度对邻近效应大小的影响，并与实验结果进行了比较，发现模拟结果与实验结果符合得很好.分析表明高斯分布的电子束比理想电子束的邻近效应大；衬底原子序数越大，衬底越厚，入射电子束能量越低，邻近效应越大. 关键词： 电子束光刻 邻近效应 Monte Carlo     

近程碰撞对He+离子诱发背向电子发射贡献比例的计算

用Monte Carlo方法模拟了高速He+离子入射到C，Cu和Al固体表面所诱发的电子发射.用这个程序计算了背向的电子发射产额，并且同时计算了近程碰撞对总的背向电子发射产额的贡献比例，对C，Cu和Al其值分别是05，055和0.42.对在近程碰撞中产生的高能δ电子（E＞10O eV）对背向电子发射行为的影响也进行了详尽地讨论，只有那些能量为几百个eV的δ电子对产额的贡献比例较大.对于C靶，δ电子对电子阻止本领最大值附近的二次电子发射行为会产生影响.计算所得到的电子发射产额与实验结果符合得很好. 关键词： 二次电子发射 Monte Carlo模拟 近程碰撞 δ电子     

材料中氦泡迁移-融合的蒙特卡罗模拟及其参数优化

基于迁移-融合机制, 建立了一套用于模拟材料中氦泡生长行为的蒙特卡罗程序, 探讨了时间步长等控制参数对演化的影响。 研究指出,在考察此类参数对计算的影响时必须考虑氦的初始分布,另外指出在选取邻居半径时除了要考虑到初始分布外还要考虑邻居更新的快慢。 The evolution of helium bubbles in materials has been simulated by Monte Carlo methods based on the migration coalescence mechanism. The influences of simulation parameters on the results are studied. It is found that the initial depth distribution must be considered when assessing the parameters influence, and the frequency of updating neighbor list should also be taken into account when selecting the cutoff range for neighbors.     

电子与固体相互作用的Monte Carlo模拟

本文提出了一个描述电子与固体相互作用的物理模型及Monte Carlo模拟方法。其计算结果较为简单,对背散射系数、透射系数及x射线深度分布函数的计算结果与文献报道的实验结果相符。本模型己成功地应用于薄膜、微颗粒体x射线定量分析的工作中。     

Monte Carlo方法模拟光在生物组织中传播的新进展

Monte Carlo方法已被广泛用于模拟复杂的随机介质如生物组织中光的辐射传输.在生物光子应用中,早期的Monte Carlo模拟模型忽略了光在组织中传输的波动性,而用中性粒子光子包来模拟其传播过程.然而,许多光学诊断技术是基于光在组织中的偏振效应和多重散射的相干性来揭示组织的生理和病理信息,这就要涉及光辐射的波动性.本文阐述了用Monte Carlo方法模拟光在生物组织中传播的最新进展.     

温度及深度对钛中氦泡释放过程影响的分子动力学研究

利用分子动力学模拟方法对温度及He泡深度给金属Ti内He泡的体积、压强和释放过程等带来的影响进行了研究. 首先, 通过研究室温下He泡在金属Ti内不同深度处的状态, 得到He泡的形状、压强、体积等物理量随其深度的变化规律. 发现He泡压强随其深度增加逐渐变大, 体积则逐渐减小, 但当He泡深度增大到2.6 nm时, 二者均维持在某个固定值附近. 然后对包含有He泡的Ti体系在温度作用下的演化过程进行了模拟, 发现不同深度处He泡从金属Ti内释放出来所需要的临界温度有很大差别, 总体来看He泡越深, 释放所需的临界温度越高. 但不同温度下He原子的释放速率没有明显差别, 释放过程几乎均为瞬间完成. 最后通过对He泡内部压强和其上方金属Ti薄层的抗张强度进行统计对比, 阐述了金属Ti 体内He泡的释放机制: 当He泡内部压强大于其上方Ti薄层抗张强度时, He泡就会将Ti 薄层撕裂, 从而使He原子得到释放.     

变分累积展开方法中确定相变点的新方法

在计算有限温度SU(2)格点规范模型Polyakov线的过程中,考虑到变分累积展开法中有限距离相互作用效应与Monte Carlo中的有限体积效应的相似性,采用了新的方法来确定相变点.与已有的方法以及Monte Carlo模拟给出的结果比较,新方法给出的结果更接近Monte Carlo结果.     

金属表面下氦泡融合与释放研究

采用分子动力学方法研究了钛金属表面下不同深度处氦泡的行为,分析了氦泡融合与释放的竞争,对比了不同深度处氦泡的释放对金属的影响。结果表明：在接近金属表面处,氦泡很难通过融合无限长大,当达到临界尺寸后,氦泡将会释放而不再与邻近的氦泡发生融合;植入深度对氦泡的融合有一定的影响,深度越大,越有利于形成具有较高氦密度的大氦泡;较深处氦泡的释放会在金属表面形成较大的突起和表面针孔。实验中观察到的不同尺寸的表面孔,其部分原因来自于金属表面下不同深度处氦泡的释放。     

金属表面下氦泡融合与释放研究

采用分子动力学方法研究了钛金属表面下不同深度处氦泡的行为,分析了氦泡融合与释放的竞争,对比了不同深度处氦泡的释放对金属的影响.结果表明:在接近金属表面处,氦泡很难通过融合无限长大,当达到临界尺寸后,氦泡将会释放而不再与邻近的氦泡发生融合;植入深度对氦泡的融合有一定的影响,深度越大,越有利于形成具有较高氦密度的大氦泡;较深处氦泡的释放会在金属表面形成较大的突起和表面针孔.实验中观察到的不同尺寸的表面孔,其部分原因来自于金属表面下不同深度处氦泡的释放.     

Molecular dynamics study of helium bubble pressure in titanium

In this paper,the pressure state of the helium bubble in titanium is simulated by a molecular dynamics(MD) method.First,the possible helium/vacancy ratio is determined according to therelation between the bubble pressure and helium/vacancy ratio;then the dependences of the helium bubble pressure on the bubble radius at different temperatures are studied.It is shown that the product of the bubble pressure and the radius is approximately a constant,a result justifying the pressure-radius relation predicted by thermodynamics-based theory for gas bubble.Furthermore,a state equation of the helium bubble is established based on the MD calculations.Comparison between the results obtained by the state equation and corresponding experimental data shows that the state equation can describe reasonably the state of helium bubble and thus could be used for Monte Carlo simulations of the evolution of helium bubble in metals.     

Radiation defects induced by helium implantation in gold-based alloys investigated by positron annihilation spectroscopy

The formation of gas bubbles in metallic materials may result in drastic degradation of in-service properties. In order to investigate this effect in high density and medium-low melting temperature (T _M) alloys, positron annihilation spectroscopy measurements were performed on helium-implanted gold–silver solid solutions after isochronal annealing treatments. Three recovery stages are observed, attributed to the migration and elimination of defects not stabilized by helium atoms, helium bubble nucleation and bubble growth. Similarities with other metals are found for the recovery stages involving bubble nucleation and growth processes. Lifetime measurements indicate that He implantation leads to the formation of small and over-pressurized bubbles that generate internal stresses in the material. A comprehensive picture is drawn for possible mechanisms of helium bubble evolution. Two values of activation energy (0.26 and 0.53 eV) are determined below and above 0.7T _M, respectively, from the variation of the helium bubble radius during the bubble growth stage. The migration and coalescence mechanism, which accounts for these very low activation energies, controls the helium bubble growth.     

Positron annihilation study of helium clustering in alpha irradiated copper

Abstract

Helium clustering in alpha irradiated copper has been investigated by positron annihilation spectroscopy. Pure copper samples have been homogeneously helium implanted using a cyclotron, yielding helium concentrations of 100 appm and 400 appm. Post-implantation positron lifetime and Doppler broadened annihilation lineshape measurements have been carried out on these Cu samples as a function of isochronal annealing temperature. An annealing stage observed in the isochronal annealing curve viz., a marked reduction in the resolved lifetime τ₂ and an increase of its intensity I ₂, is explained as due to the formation of helium bubble embryos. At higher annealing temperatures, τ₂ corresponding to helium bubbles increases and saturates while its intensity I ₂ decreases, indicating an increase in the size of the bubble with a concomitant decrease in the bubble concentration. This stage is interpreted to be the bubble growth stage. From an analysis of positron lifetime parameters in the growth stage, helium stom density, bubble size and bubble concentration have been deduced at various annealing temperatures. The bubble characteristics are found to be affected by the helium dose. The present results on direct helium implanted Cu are compared with those of our earlier study on n-irradiated Cu-B, where helium was introduced using ¹⁰B(n, α)⁷ Li reaction.     

In-situ TEM observation of the evolution of helium bubbles in Mo during He+ irradiation and post-irradiation annealing

The evolution of helium bubbles in purity Mo was investigated by in-situ transmission electron microscopy (TEM) during 30 keV He⁺ irradiation (at 673 K and 1173 K) and post-irradiation annealing (after 30 keV He⁺ irradiation with the fluence of 5.74×10¹⁶ He⁺/cm² at 673 K). Both He⁺ irradiation and subsequently annealing induced the initiation, aggregation, and growth of helium bubbles. Temperature had a significant effect on the initiation and evolution of helium bubbles. The higher the irradiation temperature was, the larger the bubble size at the same irradiation fluence would be. At 1173 K irradiation, helium bubbles nucleated and grew preferentially at grain boundaries and showed super large size, which would induce the formation of microcracks. At the same time, the geometry of helium bubbles changed from sphericity to polyhedron. The polyhedral bubbles preferred to grow in the shape bounded by {100} planes. After statistical analysis of the characteristic parameters of helium bubbles, the functions between the average size, number density of helium bubbles, swelling rate and irradiation damage were obtained. Meanwhile, an empirical formula for calculating the size of helium bubbles during the annealing was also provided.     

氦泡对铝的弹性性质的影响

主要利用分子动力学方法模拟计算了含氦泡的铝的弹性性质,首先,应用第一性原理的方法计算了Al-He的相互作用势.其次,从两个不同的方面研究了氦泡对铝弹性常数的影响,一是不同的氦泡尺寸(直径分别是16, 20, 25, 30和3.5nm),二是不同的氦泡压力(即固定氦泡大小,氦泡内氦原子的个数与空位的比分别大约是5％,15％,45％ 和85％).结果表明弹性常数随着氦泡半径的增大而减小,对于固定大小的氦泡,随着氦泡内的压力变化弹性常数基本保持恒定.最后通过建立弹性复合体模型,得到的解析解定性上解释了氦泡的大小以及内压对铝的弹性常数的影响,与分子动力学模拟结果吻合. 关键词： 辐照损伤 氦泡 分子动力学 弹性常数     

Annealing Behaviour of Helium Bubbles in Titanium Films by Thermal Desorption Spectroscopy and Positron Beam Analysis

Helium-containing Ti Glms are prepared using magnetron sputtering in the helium-argon atmosphere. Isochronal annealing at different temperatures for an hour is employed to reveal the behaviour of helium bubble growth. Ion beam analysis is used to measure the retained helium content. Helium can release largely when annealing above 970K. A thermal helium desorption spectroscopy system is constructed for assessment of the evolution of helium bubbles in the annealed samples by linear heating （OAK/s） from room temperature to 1500K. Also, Doppler broadening measurements of positron annihilation radiation spectrum are performed by using changeable energy positron beam. Bubble coarsening evolves gradually below 680K, migration and coalescence of small bubbles dominates in the range of 68-970 K, and the Ostwald ripening mechanism enlarges the bubbles with a massive release above 970K.     

Evolution of helium bubbles in nickel-based alloy by post-implantation annealing

Nickel-based alloys have been considered as candidate structural materials used in generation IV nuclear reactors serving at high temperatures. In the present study, alloy 617 was irradiated with 180-keV helium ions to a fluence of 3.6×10¹⁷ ions/cm² at room temperature. Throughout the cross-section transmission electron microscopy (TEM) image, numerous over-pressurized helium bubbles in spherical shape are observed with the actual concentration profile a little deeper than the SRIM predicted result. Post-implantation annealing was conducted at 700 ℃ for 2 h to investigate the bubble evolution. The long-range migration of helium bubbles occurred during the annealing process, which makes the bubbles of the peak region transform into a faceted shape as well. Then the coarsening mechanism of helium bubbles at different depths is discussed and related to the migration and coalescence (MC) mechanism. With the diffusion of nickel atoms slowed down by the alloy elements, the migration and coalescence of bubbles are suppressed in alloy 617, leading to a better helium irradiation resistance.