钨中自间隙原子团簇扩散行为的分子动力学模拟

钨被视为未来聚变堆中最有可能全面使用的面对等离子体材料。而在未来聚变堆真实环境下,氘氚聚变反应产生的14 MeV高能中子辐照将在材料中产生严重的原子离位损伤和各种缺陷积累。其中自间隙原子(SIA)及其团簇是中子辐照损伤中最常见的缺陷种类。本文采用分子动力学模拟系统研究钨中1/2〈111〉和〈100〉SIA团簇的稳定结构和形成能,发现SIA团簇最稳定结构是1/2〈111〉SIA团簇结构,SIA团簇聚集后会稳定存在。并研究了不同尺寸1/2〈111〉SIA团簇的动力学扩散行为,发现单个SIA在温度高于700 K时易扩散和转向,而两个以上的SIA团簇在300～900 K时主要表现为一维方向的运动。为准确描述各种尺寸SIA团簇的动力学行为,给出了一套计算SIA团簇跃迁频率的经验参数。相关结果将为更大尺度的动力学蒙特卡罗和团簇动力学模拟提供准确和完备的输入参数,为正确掌握和评价钨中子辐照行为提供依据。     

非均匀形核对辐照诱导钨内微结构演化行为影响的团簇动力学模拟

金属钨(W)及其合金作为未来聚变堆最具应用前景的面向等离子体结构材料(PFMs),其服役性能直接影响聚变堆长期服役的安全性,辐照诱导W及其合金内微结构演化导致的辐照脆化现象始终是限制其工程应用的关键因素。本文基于分子动力学计算结果,进一步完善了辐照诱导材料微结构演化行为的团簇动力学模型,采用更加完备的物理模型描述材料内辐照缺陷的产生行为,并进一步探讨了W基体内辐照缺陷产生过程对微结构演化行为的影响。模拟结果表明,高能初始离位原子(PKA)诱发级联碰撞直接产生的缺陷团簇是W内位错环、空洞演化中最重要的形核机制;非均匀形核所产生的间隙团簇的扩散行为对位错环的长大行为有重要影响,会导致位错环尺寸分布中出现亚尖峰与台阶状形貌。     

电子辐照条件下高纯铁中位错环演化的多尺度模拟

辐照诱导材料微观结构演化导致的材料力学性能降级或尺寸不稳定性是限制反应堆安全与经济性的关键因素之一。本文基于速率理论建立了辐照诱导材料微观结构演化的物理模型,并开发了模拟程序Radieff。采用分子动力学计算了高纯铁中缺陷的形成能、结合能、迁移能以及间隙原子位错环的构型,在此基础上模拟了电子辐照诱导高纯铁内位错环的演化过程,并与实验结果进行了对比。基于分子动力学的计算结果表明,当间隙原子团簇包含3个间隙原子时,团簇的排列方式为〈110〉构型,间隙原子团簇包含4个以上间隙原子时,团簇排列方式变为〈111〉构型。此外基于Radieff研究了400~600K温度范围内,损伤速率为1.5×10-4 dpa/s电子辐照条件下,位错密度对位错环演化的影响,位错密度对位错环数密度及其平均尺寸的影响取决于位错以及间隙原子团簇对间隙原子的阱强度;在464K和550K温度下辐照,位错环数密度及其平均尺寸分别在位错密度增加到1011 cm-2和1010 cm-2后急剧减小,这是由于此时位错对间隙原子的阱强度会大于间隙原子团簇对间隙原子的阱强度。     

聚变堆金属材料中子辐照多尺度计算模拟

中子辐照条件下材料结构与性能是中国聚变工程实验堆(CFETR)以及未来聚变反应堆工程设计的重要依据。钨材料是CFETR拟全面使用的壁材料,但中子辐照导致钨硬度升高和韧性大幅下降,严重影响材料的服役性能,进而影响CFETR运行的安全性和稳定性。在目前缺乏聚变中子源进行辐照实验的情况下,开展聚变堆材料中子辐照模拟研究显得愈发重要和紧迫。在国家磁约束核聚变能发展研究专项的支持下,本文以钨为模型材料,构建金属材料聚变中子辐照模拟平台,解决中子辐照模拟的共性关键技术问题,实现中子级联损伤→辐照微结构→力热性能的多尺度模拟,籍此预测聚变中子辐照条件下材料的行为。     

聚变堆金属材料中子辐照多尺度计算模拟

中子辐照条件下材料结构与性能是中国聚变工程实验堆（CFETR）以及未来聚变反应堆工程设计的重要依据。钨材料是CFETR拟全面使用的壁材料,但中子辐照导致钨硬度升高和韧性大幅下降,严重影响材料的服役性能,进而影响CFETR运行的安全性和稳定性。在目前缺乏聚变中子源进行辐照实验的情况下,开展聚变堆材料中子辐照模拟研究显得愈发重要和紧迫。在国家磁约束核聚变能发展研究专项的支持下,本文以钨为模型材料,构建金属材料聚变中子辐照模拟平台,解决中子辐照模拟的共性关键技术问题,实现中子级联损伤→辐照微结构→力热性能的多尺度模拟,籍此预测聚变中子辐照条件下材料的行为。     

聚变驱动次临界堆第一壁材料辐照损伤的初步研究

介绍了中子对材料的辐照损伤原理及化合物原子平均离位(DPA)截面计算方法;使用辐照损伤计算程序SPECTER计算了聚变驱动次临界堆(FDS-I)第一壁材料CLAM钢的辐照损伤参数,并将CLAM钢的辐照损伤计算结果与相同条件下316SS、SiC等聚变堆结构材料的计算结果进行了比较.     

中国低活化马氏体钢在电子辐照下产生位错环的原位观察

高流强的中子辐照在结构材料内部产生严重的级联离位损伤,使得材料性能下降,而辐照缺陷是聚变堆材料性能下降的根本原因.为了研究结构材料在高辐照剂量下的损伤机理,针对中国低活化马氏体钢(CLAM钢),通过使用高能电子辐照来模拟中子对材料造成的高剂量辐照损伤,并对微观结构进行原位观察.进行了辐照下产生的位错环随辐照剂量的演化过程的观察,并分析了位错环浓度和尺寸随辐照剂量和温度的变化规律.     

哑铃型氧间隙缺陷在UO2材料内扩散的分子动力学研究

以UO2材料为对象，采用分子动力学方法模拟计算了哑铃型氧间隙缺陷的扩散行为，研究了几种温度条件下拉伸应变方向和拉伸应变对哑铃型氧间隙缺陷扩散行为的影响。研究发现，哑铃型氧间隙缺陷在UO2材料内存在扩散现象且为三维扩散，扩散能力与材料温度和拉伸应变有关。利用模拟结果计算了哑铃型氧间隙缺陷的扩散系数，结果表明：哑铃型氧间隙缺陷在扩散过程中始终沿〈111〉方向排布；材料体系温度越高扩散现象越明显；拉伸应变越大扩散现象越明显；沿〈111〉方向拉伸应变对哑铃型氧间隙缺陷扩散现象影响最大；无论有无拉伸应变，〈100〉方向始终是哑铃型氧间隙缺陷的主要扩散方向。本文的研究结果能为UO2材料的辐照损伤效应研究提供依据。     

哑铃型氧间隙缺陷在UO_2材料内扩散的分子动力学研究

以UO_2材料为对象,采用分子动力学方法模拟计算了哑铃型氧间隙缺陷的扩散行为,研究了几种温度条件下拉伸应变方向和拉伸应变对哑铃型氧间隙缺陷扩散行为的影响。研究发现,哑铃型氧间隙缺陷在UO_2材料内存在扩散现象且为三维扩散,扩散能力与材料温度和拉伸应变有关。利用模拟结果计算了哑铃型氧间隙缺陷的扩散系数,结果表明:哑铃型氧间隙缺陷在扩散过程中始终沿〈111〉方向排布;材料体系温度越高扩散现象越明显;拉伸应变越大扩散现象越明显;沿〈111〉方向拉伸应变对哑铃型氧间隙缺陷扩散现象影响最大;无论有无拉伸应变,〈100〉方向始终是哑铃型氧间隙缺陷的主要扩散方向。本文的研究结果能为UO_2材料的辐照损伤效应研究提供依据。     

两类钒基合金的辐照硬化研究

钒合金(V-Cr-Ti系列)是重要的聚变堆结构候选材料,但是相比于铁素体/马氏体钢等其他候选材料,有关钒合金(V-Cr-Ti)的辐照损伤研究较为缺乏。利用载能离子束模拟聚变堆中子辐照条件,对V-4Cr-4Ti和V-5Cr-5Ti两种样品进行了载能He离子和重离子辐照实验。实验采用离子束梯度减能方法在样品中产生辐照损伤的坪区,利用纳米压痕技术测试材料的辐照硬化效应。结果表明,样品纳米硬度的深度递减现象可以用Nix-Gao模型很好描述,高能重离子辐照的样品中软基体效应可以有效避免;在He离子辐照情形,He浓度(以原子百万分率计(Atomic parts per million,APPM))/位移损伤(以每原子平均离位数计(Displacement per atom,DPA))大于4 200/0.2时,两种钒合金样品出现硬化饱和现象;相近位移损伤水平下,He与空位的结合导致缺陷集团的加速长大,致使材料的辐照硬化远大于重离子辐照情形。     

Kinetics of self-interstitial cluster aggregation near dislocations and their influence on hardening

Kinetic Monte Carlo (KMC) computer simulations are performed to determine the kinetics of SIA cluster ‘clouds’ in the vicinity of edge dislocations. The simulations include elastic interactions amongst SIA clusters, and between clusters and dislocations. Results of KMC simulations that describe the formation of ‘SIA clouds’ during neutron irradiation of bcc Fe and the corresponding evolution kinetics are presented, and the size and spatial distribution of SIA clusters in the cloud region are studied for a variety of neutron displacement damage dose levels. We then investigate the collective spatio-temporal dynamics of SIA clusters in the presence of internal elastic fields generated by static and mobile dislocations. The main features of the investigations are: (1) determination of the kinetics and spatial extent of defect clouds near static dislocations; (2) assessment of the influence of localized patches of SIA clouds on the pinning-depinning motion of dislocations in irradiated materials; and (3) estimation of the radiation hardening effects of SIA clusters. The critical stress to unlock dislocations from self-interstitial atom (SIA) cluster atmospheres and the reduced dislocation mobility associated with cluster drag by gliding dislocations are determined.     

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.     

Mobility of self-interstitial atom clusters in vanadium, tantalum and copper

Molecular dynamics (MD) simulations were performed to investigate the mobility of isolated self-interstitial atoms (SIAs) and their clusters in V, Ta and Cu. The migration of an isolated SIA is accompanied by rotation of a dumbbell axis to the close-packed direction of metals. The migration of an SIA cluster strongly depends on its structure. A relatively smaller-size cluster can migrate with simultaneous rotation of the axes of SIA pairs in the cluster to the same close-packed direction, which is the glissile configuration of the cluster. The transformation to the glissile configuration takes place more frequently than the dumbbell rotation of an isolated SIA in V and Ta, while it takes place less frequently in Cu. The smaller cluster can still change its diffusion direction. A greater-size cluster in the bcc metals, on the other hand, has the thermally stable form of densely-packed, parallel crowdions. It migrates without any changes of diffusion direction. The migration behavior of 7-SIAs clusters in Ta was also evaluated as a function of tensile and compressive strains.     

钨/铜界面处氢原子与空位相互作用的第一性原理计算

钨/铜界面是聚变堆偏滤器的重要连接界面,在高热流密度和强中子辐照下会成为氢同位素渗透滞留的高速通道和捕获陷阱。本文利用第一性原理方法研究了钨/铜界面处氢原子与点缺陷的相互作用,考察了氢原子的滞留行为和空位在界面处的形成行为,分析了氢原子的优先占据位置及氢原子与空位的作用机理。结果表明：在钨/铜界面中,氢原子稳定存在于钨/铜界面中间及铜晶格中;对于空位,界面附近的铜空位不稳定,会自发移动到钨/铜界面的顶端表面,而钨空位相对稳定存在;相比于铜空位,钨空位吸引氢原子的能力更强。氢原子的存在会抑制铜空位的迁移现象,从而可能形成氢泡。     

金属钨级联碰撞中势函数的影响

原子间相互作用势函数的精确性会影响分子动力学级联碰撞模拟结果的精确性。本文选取5种典型的金属钨势函数进行比较测试,通过分子动力学方法,用能量为10 keV和50 keV的初级碰撞原子进行级联碰撞模拟,讨论和分析了辐照过程中缺陷的产生、缺陷团簇和位错环的分布。结果表明：对于最终稳定状态下的弗兰克尔对的数目,不同势函数的模拟结果没有明显差别,而对于缺陷的空间分布、缺陷团簇分数及位错环的分布,不同势函数的模拟结果各有特点。本文结果为用于辐照级联模拟势函数的选择提供了参考,也为钨基势函数的进一步优化提供了指导。     

Positron annihilation study of neutron irradiated model alloys and of a reactor pressure vessel steel

The hardening and embrittlement of reactor pressure vessel steels are of great concern in the actual nuclear power plant life assessment. This embrittlement is caused by irradiation-induced damage, and positron annihilation spectroscopy has been shown to be a suitable method for analysing most of these defects. In this paper, this technique (both positron annihilation lifetime spectroscopy and coincidence Doppler broadening) has been used to investigate neutron irradiated model alloys, with increasing chemical complexity and a reactor pressure vessel steel. It is found that the clustering of copper takes place at the very early stages of irradiation using coincidence Doppler broadening, when this element is present in the alloy. On the other hand, considerations based on positron annihilation spectroscopy analyses suggest that the main objects causing hardening are most probably self-interstitial clusters decorated with manganese in Cu-free alloys. In low-Cu reactor pressure vessel steels and in (Fe, Mn, Ni, Cu) alloys, the main effect is still due to Cu-rich precipitates at low doses, but the role of manganese-related features becomes pre-dominant at high doses.     

Nucleation and growth of self-interstitial atom clusters in β-SiC during irradiation: Kinetic Monte-Carlo modeling

In order to clarify formation kinetics of self-interstitial atoms (SIA) clusters in cubic silicon carbide (β-SiC) during irradiation, the nucleation and growth process of SIA-clusters have been investigated by a kinetic Monte-Carlo (KMC) simulation technique. It has been found from the KMC simulations that the formation kinetics of SIA-clusters in β-SiC during irradiation is classified into the following two types, depending on temperature. At relatively high temperatures, the thermal stability of an SIA-cluster is crucial for the nucleation and growth of the cluster, in which the composition of the cluster is almost stoichiometric. In contrast, at relatively low temperatures where the cluster thermal stability is no longer crucial, even an SIA-cluster far from stoichiometric composition is formed.     

Cluster Dynamics modelling of irradiation growth of zirconium single crystals

This paper aims at modelling irradiation growth of zirconium single crystals as a function of neutron fluence. The Cluster Dynamics approach is used, which makes it possible to describe the variation of irradiation microstructure (dislocation loops) with neutron fluence. From the irradiation microstructure, the strain can be calculated along the axes of the lattice structure. The model is applied to the growth of annealed zirconium single crystals at 553 K measured by Carpenter and Rogerson in 1981 and 1987. The model is found to fit the experimentally measured growth of Zr single crystals very nicely, even at large neutron fluence where the ‘breakaway growth’ occurs. This was made possible by considering in the model the growth of vacancy loops in the basal planes. This growth of vacancy loops in the basal planes could be modelled by taking into account that diffusion of self-interstitial atoms (SIA) is anisotropic and that there exist in the basal planes some nucleation sites for vacancy loops (iron clusters), the density of which is considered constant over time.