辐照条件下空洞超点阵形成过程的相场模拟

钨(W)具有高熔点、高热导率和优异的抗辐照能力等优点,是未来聚变堆面向等离子体部件的重要候选材料。然而中子辐照后的纯W中会产生空洞超点阵,严重影响其服役性能。本文改进了辐照条件下纯W中空洞超点阵形成过程的相场模型,采用更合理的体系总自由能函数表达形式,且考虑了空间与时间上随机分布的辐照点缺陷的产生。模拟结果表明:辐照过程中,间隙原子的定向扩散及其与空位的相互作用是空洞超点阵形成的主要原因;间隙原子沿不同方向的定向扩散形成了不同类型的空洞点阵;点阵中空洞的排列会随模拟时间的延长变得有序,空洞尺寸也会变得基本一致,而空洞形状并非标准的圆形,模拟结果与实验结果基本一致。     

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。     

辐照过程中间隙环形成的Fokker—Planck方程解

空洞和间隙环的形成,是辐照过程中材料微观结构演变的基本问题。本文给出了间隙环形成的Fokker-Planck方程解。该解表征了辐照过程中不同尺寸的间隙环随时间形成的主要特征。对于316不锈钢,计算值与实验值一致。该方法能快速,精确地算出高剂量下的大尺寸间隙环浓度。     

双束同时辐照对低活性Fe-Cr-Mn(W,V)合金相稳定性影响

采用电子束 /He+ ion束同时复合辐照方式 ,研究了低活性Fe Cr Mn(W ,V)合金高温长时时效后组织稳定性 ,评价了He对辐照相稳定性影响。结果表明 ,单独电子辐照 ( 10a-1 )只引起相界面低密度空洞形成。而双束同时辐照对组织损伤具有协同效果 ,加剧相稳定性发生变化 ,如 :促进相间溶质原子扩散 ,导致析出相长大 ;新相的形成 ;发生结构无序化 ,促进析出相改性。从He原子与晶体辐照点缺陷与溶质原子相互作用和扩散等机制 ,讨论了辐照相稳定性发生变化的原因。     

氦对低活性Fe-Cr-Mn(W,V)合金辐照损伤影响

采用低能离子加速器和超高压电镜相连接复合辐照装置,研究注入He后经电子束辐照,观察低放射性Fe-Cr-Mn（W,V）合金的辐照损伤特征;研究He对辐照过程中产生二次缺陷,空洞肿胀,诱起晶界偏析的影响。实验结果证明He的存在,增加辐照初期位错密度,促进空洞核心形成及空洞肿胀增加,抑制晶界近旁溶质元素偏析。     

双束同时辐照低活性Fe-Cr-Mn(W、V)合金微观组织损伤的影响

研究了时效热处理低活性Fe Cr Mn(W、V)钢双束同时辐照损伤行为 ,结果表明 :92 3K/ 3 0 0 0h时效合金 ,经单独电子辐照 (1 0a- 1)出现低密度空洞 ,而经双束同时辐照的时效合金 ,在辐照初期就形成间隙型位错环和微小空洞。与无时效合金相比 ,随时效温度增加 ,空洞尺寸、空洞密度和空洞肿胀量增大。随时效温度的提高碳化物析出数量增多 ,奥氏体中合金元素Cr、Mn、W、V降低 ,He的存在有效地促进空洞肿胀量增大。     

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。     

BCC铁中的级联碰撞模拟研究

正材料在受到辐照时,入射粒子与材料晶格原子相互作用,经历碰撞、缺陷形成及退火等过程,最终导致材料内部微观结构的演化。在入射粒子与晶格原子碰撞之后,首先产生初级离位原子(PKA);之后,PKA在晶格之间引发一系列碰撞级联,随着时间推移,有很大一部分在级联碰撞过程中产生的离位原子逐渐湮灭;几ps之后,材料内部组织渐趋稳定,并有间隙原子、空位等缺陷残留。由于整个级联碰撞过程时间非常短,难以通过实验观察其演变过程,一般采用计算机模拟的     

氦对Fe-Cr-Ni合金和Fe-Cr-Mn合金辐照损伤的影响

利用超高压电镜与高能离子加速器连接装置 ,研究了氦 (He)对Fe Cr Ni和Fe Cr Mn两类奥氏体型合金辐照损伤行为的影响。观察了辐照过程中二次点缺陷的演变、空洞的形成以及辐照诱导晶界处溶质元素浓度的变化。实验结果表明 :He能促进两类合金空洞核心的增加 ,但空洞尺寸和密度不同 ;He能有效抑制辐照诱起晶界元素偏析 ,但对不同原子尺寸的溶质原子抑制效果不同。该差别是由于He的注入提高空位移动激活能和改变点缺陷与溶质原子相互作用的效果     

电子辐照高纯铁电阻率回复的团簇动力学模拟

电阻率回复实验是研究材料辐照损伤机理的有效手段,可表征材料中辐照缺陷数量的变化。本文基于平均场速率理论开发了模拟辐照缺陷演化的团簇动力学程序,模拟了高纯铁经3MeV电子辐照至2.0×10-6 dpa后等时时效过程的缺陷演化过程,并与电阻率回复实验结果进行了对比。模拟结果表明,辐照缺陷数量随温度升高的演化过程与电阻率的变化趋势吻合得很好,电阻率回复的峰值分别对应于间隙原子、间隙原子团簇、空位团簇等缺陷的数量变化。该方法对于研究材料辐照损伤机理具有重要意义。     

The damage structure formed in molybdenum by irradiation in a fast reactor at 650°c

Transmission electron microscopy has been used to study the damage structure of commercially pure and zone-refined molybdenum irradiated in a fast reactor to a total dose of $\text{～3 × 10}{}^{22}\text{n/cm}{}^2$ at ～650°C. In all cases the structures consist of coarsely distributed dislocation segments and loops, and a considerably finer distribution of small voids. The voids tend to be ordered on a bcc superlattice parallel to the underlying host lattice. Although the loops are predominantly interstitial in nature, a significant number of small vacacy loops are present in both the commercially pure and zone-refined materials. The formation of vacancy loops during irradiation can only be accounted for by in-site collapse of displacement spikes. The occurrence of such a process implies that the formation and growth of voids is dependent on emission of vacancies from the loops. An important practical consequence of having a high density of voids compared to other sinks for point defects is that the voids themselves act as dominant neutral sinks for vacancies and interstitials, leading to an early saturation in void growth.     

Void superlattice formation in electron irradiated CaF2: Theoretical analysis

CaF₂ is widely adopted as deep-UV window material and thin film optical coating. The void superlattice was observed experimentally under electron irradiation at room temperature. We performed kinetic Monte Carlo (kMC) simulations of the initial stages of the process when short- and intermediate-range order of defects in small Ca colloids and larger interstitial aggregates (F₂ gas voids) is created. The kMC model includes fluorine interstitial-vacancy pair creation, defect diffusion, similar defect attraction and dissimilar defect recombination. Special attention is paid to the statistical analysis of the defect aggregate distribution functions under different conditions (dose rate, defect migration and recombination rates). These simulations demonstrate that under certain conditions the dissimilar aggregate recombination is strongly suppressed which stimulates growth of mobile interstitial aggregates that is a precondition for further void ordering into a superlattice.     

Radiation-induced formation, annealing and ordering of voids in crystals: Theory and experiment

Void ordering has been observed in very different radiation environments ranging from metals to ionic crystals bombarded with energetic particles. The void ordering is often accompanied by a saturation of the void swelling with increasing irradiation dose, which makes an understanding of the underlying mechanisms to be both of scientific significance and of practical importance for nuclear engineering. We show that both phenomena can be explained by the original mechanism based on the anisotropic energy transfer provided by self-focusing discrete breathers or quodons (energetic, mobile, highly localized lattice solitons that propagate great distances along close-packed crystal directions). The interaction of quodons with voids can result in radiation-induced “annealing” of selected voids, which results in the void ordering under special irradiation conditions. We observe experimentally radiation-induced void annealing by lowering the irradiation temperature of nickel and copper samples pre-irradiated to produce voids or gas bubbles. The bulk recombination of Frenkel pairs increases with decreasing temperature resulting in suppression of the production of freely migrating vacancies (the driving force of the void growth). On the other hand, the rate of radiation-induced vacancy emission from voids due to the void interaction with quodons remains essentially unchanged, which results in void dissolution. The experimental data on the void shrinkage and void lattice formation obtained for different metals and irradiating particles are explained by the present model assuming the quodon propagation length to be in the micron range, which is consistent with independent data on the irradiation-induced diffusion of interstitial ions in austenitic stainless steel.     

Void ordering in ion-irradiated Nb and Nb-1% Zr

Experimental results are presented which show that ordered void arrays are formed in Nb or in Nb-1 at.% Zr alloy during 3.2-MeV Ni⁺ or V⁺ irradiation only if the oxygen-impurity concentration exceeds a threshold amount. Empirical and theoretical equations are presented that define the relationship between the ordered void lattice constant, void dimension, irradiation temperature and oxygen-impurity concentration. These results suggest that the void spacing in ordered arrays is basically due to interstitial solute segregation to void surfaces.     

Calculations of the trapping and migration of vacancies and nickel self-interstitials in the presence of rare gases and dislocations

Recent models of swelling, void growth, and solute segregation under irradiation all require knowledge of the trapping and migration of vacancies and self-interstitials in the presence of lattice defects. The present calculations include trapping of both vacancies and nickel self-interstitials to substitutional and interstitial rare gas atoms. The results show a systematic dependence on rare gas atom size. It is found for example, that a vacancy is bound to a small fixed rare gas interstitial (He) by ～0.5 eV and to a large fixed interstitial (Xe) by ≥3 eV. In addition, a fixed substitutional rare gas or rare gas interstitial is found to be a strong trap for a self-interstitial. It is found that a single vacancy can significantly affect the migration energy of another vacancy. For example, a 0.4 eV decrease in migration energy is found at a distance of three half-lattice constants. However, this interaction is of limited range; at distances greater than five half-lattice constants vacancy migration is unaffected. The migration of vacancies near the core of a partial dislocation was also investigated. This partial is found to provide a 1 eV (compared to 1.4 eV in the bulk) path for the pipe diffusion of vacancies. In addition, the activation energy for vacancy migration along the slip plane is reduced by as much as 0.2 eV.     

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。     

Observation of a partially-ordered void lattice in aluminium irradiated with 400 keV Al+ ions

Transmission electron microscopy observations of voids formed in aluminium during irradiation at 50°C and 75°C with 400 keV Al⁺ ions, have shown that partially-ordered void arrays are often present. These arrays occur in high-purity annealed aluminium, which has been implanted with 10^?4 atom/atom helium before ion irradiation. The void concentration is found to be $\text{～3 × 10}{}^{16}\text{/ cm}{}^3$, and the void lattice parameter ～ 700 Å. The ratio of void lattice parameter to void radius is ～ 12. Ordered void lattices have been observed frequently in irradiated body-centred cubic metals but the only previous observation for a face-centred cubic metal was in nickel. Theoretical predictions of void lattices in metals are discussed and related to the observations reported herein.