氦在铝表面辐照和积聚的团簇动力学模拟

我们利用团簇动力学模型(IRadMat)研究了keV-He离子辐照金属铝的缺陷动力学和氦的聚集行为.通过对不同俘获类型(团簇、晶界和位错)俘获He浓度的定量分析，我们发现大多数He原子被晶界吸收，这成为铝在低辐照通量下发生脆化的主要原因.随着辐照能量的增加，He滞留峰的位置会变得更深.然而，随着辐照通量的增加，He在体内的滞留量会变得更多，但滞留深度的峰值位置不变.我们的结果表明，晶界的影响在He的滞留分布以及铝的脆化行为中起着关键作用，这也有助于我们理解He在金属中的动力学行为和损伤的分布.     

He+等离子体辐照下钨丝表面He通量分布的数值模拟

在He等离子体辐照条件下,钨纳米丝的形成对材料的抗辐照性能及钨丝间隙内He的分布产生显著影响。根据钨丝层中He离子的碰撞过程,建立了He⁺辐照下钨纳米丝表面He通量分布的模型。研究表明钨丝表面He通量随着深度的增大而减小,在深度3.3μm处,钨丝表面He通量是表层的百分之一。钨丝表面He通量随着注入离子通量的增加呈线性增长,但是与注入离子的能量几乎无关。钨丝层厚度越大,钨丝表面He通量越小;随着钨丝半径的增大,钨丝表层的He通量会明显增大。     

中子预辐照损伤对钨中氢滞留行为影响机制的多尺度模拟

高温等离子体作用下的中子辐照损伤和氢氦滞留行为一直是聚变堆钨基材料面临的两个关键问题,尤其是预辐照损伤对氢氦滞留的协同作用。鉴于制约因素的复杂性和实验上的困难,相关基础问题的理论研究至关重要。我们基于发展的顺序多尺度模拟方法研究了多晶钨的中子预辐照损伤及其对低能（20 eV）氢注入下缺陷动力学演化和氢滞留分布的影响。通过定量对比有无中子预辐照的多晶钨中氢的滞留行为,我们发现中子预辐照损伤产生的稳定空位团簇作为新的氢捕获点,加剧了氢在近表面处的滞留和表面损伤,限制了其向深度的扩散,从而导致了低能氢滞留量的急剧增加。相关结果将直接为实际等离子体环境下聚变堆钨基材料的辐照损伤和氢氦效应提供理论指导与预测。     

调幅W(Mo)/Cu纳米多层膜He+离子辐照响应行为

用磁控溅射技术制备不同调幅波长 (L) 的W(Mo)/Cu纳米多层膜,所制膜系在60 keV氦离子 (He⁺) 辐照条件下注入不同剂量: 0, 1×10¹⁷ He⁺/cm², 5×10¹⁷ He⁺/cm². 用X射线衍射仪 (XRD) 和高分辨透射电子显微镜(TEM)表征W(Mo)/Cu纳米多层膜辐照前后微观结构. 研究结果表明: 1) He⁺离子轰击引起温升效应是导致沉积态亚稳相β-W 转变成稳态 α-W相的主因, 而与调幅波长无明确关联; 2) 纳米多层结构中W(Mo) 和Cu膜显现出的辐照耐受性与调幅波长相关, 调幅波长越小, 抗He⁺的辐照性能越强; 3) 在5×10¹⁷ He⁺/cm²注入条件下, 观察到He团簇/泡在纳米结构W(Mo) 和Cu膜中的积聚行为存在明显差异: 在W (Mo) 膜中He团簇/泡的分布与晶粒取向相关, He团簇/泡倾向于沿W (211) 晶面分布; 而Cu膜非晶化且He团簇/泡在其体内呈均匀分布. 关键词： W(Mo)/Cu纳米多层膜 +辐照')" href="#">He⁺辐照 He团簇/泡 相转变     

铝中氦原子行为的密度泛函研究

用密度泛函理论计算了大量He原子存在时He在金属铝中不同位置的能量,并在理论上预测了铝中的氦原子行为.结果表明,铝晶胞内He原子择优占位区是空位,而在整个晶体范围,最有利于容纳He原子的区域是晶界,其次是空位和位错.在fcc-铝的两种间隙位中,He原子优先充填四面体间隙位.间隙He原子的迁移能很小,易于通过迁移在晶内聚集,或被空位、晶界、位错等缺陷束缚.     

钨中氢同位素热脱附实验的速率理论模拟研究

本文采用基于速率理论的模拟方法研究钨材料中氢同位素氘的热脱附谱. 热脱附数据来源于520 K下受等离子体辐照的多晶钨, 入射离子能量为40 eV, 剂量为1× 10²⁶ D/m². 通过调节速率理论中的俘获能、俘获率等参数, 最终获得与实验相符合的热脱附拟合谱. 拟合结果表明, 钨中俘获的氘存在于三种俘获态, 俘获能分别为1.14 eV, 1.40 eV和1.70 eV, 相应脱附温度峰值为500 K, 600 K和730 K. 这三个俘获能分别应对应于第一原理计算得到的空位俘获第3–5个氢原子的俘获能(含零点振动能修正)、空位俘获第1–2个氢原子的俘获能, 空位团簇对氢原子的俘获能. 模拟结果表明, 在本辐照实验条件下, 钨中空位及空位团簇是氘在钨中的主要俘获态.     

NiAl中Ni空位对杂质C原子的多重俘获及温度效应的第一性原理研究

本文应用基于密度泛函理论的第一原理方法,研究了NiAl金属间化合物中Ni空位对杂质C元素的多重俘获.研究结果表明:在Ni空位存在时,单个C原子最易于存在于空位中心附近的富Ni八面体间隙位置且与邻近的Ni原子和Al原子之间存在共价键形式的相互作用.多个C原子在NiAl中倾向于以"Sequential"的方式被Ni空位俘获,进而形成CnVNi(n=1,2,3,4)团簇.通过电荷密度和差分电荷密度分析得到,当Ni空位俘获多个C原子后,C原子之间有着优先于自身成键的特性.进一步,我们应用热力学模型计算了温度对于C_nV_(Ni)(n=1,2,3,4)团簇浓度及空位浓度的影响.研究表明本征Ni空位的浓度会随着温度的升高而升高.在NiAl金属间化合物中,大多数的杂质C原子会被Ni空位俘获而不是存在于远离Ni空位的八面体间隙位置.由于C原子被Ni空位俘获的过程是一个放热过程,使得体系温度升高,因此会进一步激发更多的Ni空位产生.但是在一定的温度范围内(温度小于700 K时),Ni空位均以C_nV_(Ni)团簇的形式存在.     

铝中氦原子行为的密度泛函研究

用密度泛函理论计算了大量He原子存在时He在金属铝中不同位置的能量,并在理论上预测了铝中的氦原子行为。结果表明,铝晶胞内He原子择优占位区是空位,而在整个晶体范围,最有利于容纳He原子的区域是晶界,其次是空位和位错。在fcc-铝的两种间隙位中,He原子优先充填四面体间隙位。间隙He原子的迁移能很小,易于通过迁移在晶内聚集,或被空位、晶界、位错等缺陷束缚。     

高He通量注入条件下F/M和ODS钢中纳米微结构对He泡形核和长大的影响

利用LEAF装置提供的2 MeV的He离子,在500和600 °C分别对新型F/M钢-SIMP钢和ODS钢(MA956和Eurofer-ODS钢)注入1×1017 ions/cm2的高通量He离子,借助透射电子显微镜,表征了辐照后三种材料的肿胀行为,验证了各材料中纳米微结构(晶界,析出相和纳米氧化物)对辐照后He泡成核和长大的影响。结果表明,基于材料中晶界和析出相对He泡生长的抑制作用,温度为500 °C时,SIMP和Eurofer-ODS钢表现出较高的抗辐照肿胀性能,而MA956中纳米界面He泡成核和长大作用不明显,表现出较差的抗辐照肿胀性能;此外,温度为600 °C时,Eurofer-ODS钢由于其晶界和氧化物界面的较强作用,表现出较好的抗辐照肿胀性能。总体来说,在高He通量注入条件下,材料中纳米结构的存在会抑制He泡长大的过程,但不同材料中纳米结构对He影响作用不同。     

计及级联内缺陷空间关联的团簇动力学模拟

团簇动力学（CD）是一种快速模拟材料辐照损伤长时间动力学演化方法.基于平均场速率理论的CD不考虑级联内的缺陷空间关联效应.而实体动力学蒙特卡罗（OKMC）模型虽然考虑空间关联效应,但受到时间尺度和辐照剂量的限制.将模拟粒子初级辐照级联缺陷分布的Monte Carlo模型（IM3D）与OKMC基于常数时间退火方法进行耦合,有效计及级联内的缺陷空间关联性,作为CD模型的有效辐照产生项,建立计及空间关联效应的团簇动力学模型（CD-SC）.结果表明：CD-SC模拟的辐照损伤结果与长时间OKMC结果吻合.有助于提高典型辐照条件下核材料长时间辐照损伤的多尺度模型的准确度和效率.     

Magnetic hysteretic characterization of the irradiation-induced embrittlement of Fe,Fe–Cu model alloys,and reactor pressure vessel steel

Neutron irradiation is known to cause embrittlement of iron-based materials; in the nuclear industry, this effect can be detrimental for reactor pressure vessel steels. In this paper, we investigate the variations of the magnetic hysteretic behavior due to neutron irradiation, for four materials, i.e. nominally pure Fe, Fe-0.1 wt% Cu and Fe-0.3 wt%Cu model alloys, and a reactor pressure vessel steel, JRQ A533-B. Two parameters related to the magnetization loop shape, i.e. maximum relative differential permeability and peak intensity of local interaction field distribution, are measured as a function of neutron fluence. For all materials both parameters decrease with increasing fluence, due to the irradiation-induced formation of nano-size defects. This decreasing trend in magnetic parameters during embrittlement is noticeable regardless the origin of the embrittlement, which can be only Cu-precipitation (thermal aging of Fe–Cu), only matrix damage (irradiation of pure Fe), or both mechanisms (irradiation of Fe–Cu or steel). The magnetic parameters relatively change up to 40%, which indicates the potential of magnetic characterization to assess irradiation-induced material hardening and embrittlement.     

Influence of N~+ implantation on structure,morphology, and corrosion behavior of Al in NaCl solution

Structural and morphological changes as well as corrosion behavior of N~+ implanted Al in 0.6 M Na Cl solution as function of N~+ fluence are investigated. The x-ray diffraction results confirmed Al N formation. The atomic force microscope(AFM) images showed larger grains on the surface of Al with increasing N~+ fluence. This can be due to the increased number of impacts of N~+ with Al atoms and energy conversion to heat, which increases the diffusion rate of the incident ions in the target. Hence, the number of the grain boundaries is reduced, resulting in corrosion resistance enhancement. Electrochemical impedance spectroscopy(EIS) and polarization results showed the increase of corrosion resistance of Al with increasing N~+ fluence. EIS data was used to simulate equivalent electric circuits(EC) for the samples.Strong dependence of the surface morphology on the EC elements was observed. The scanning electron microscope(SEM)analysis of the samples after corrosion test also showed that the surfaces of the implanted Al samples remain more intact relative to the untreated Al sample, consistent with the EIS and polarization results.     

Swift heavy ion induced structural modification and photo-luminescence in CaS:Bi nanophosphors

CaS:Bi nanocrystalline powder of average grain size 35 nm was prepared by wet chemical co-precipitation method and irradiated with 100 MeV oxygen ions at fluences between 1×10¹² and 1×10¹³ ion/cm². The irradiation induced damage and modifications were studied using X-ray Diffraction (XRD), transmission electron microscopy (TEM) and photoluminescence (PL) spectroscopy. With the increase in ion fluences, the crystallinity of CaS was destroyed upto 25.9 % for the reflection (200) and 21.1 % for the reflection (220) and the peaks broadens at a much faster rate due to grain breaking process. Structural parameters such as grain size, strain and dislocation density have shown a significant change after ion irradiation. The effects of different dopant concentrations on PL emission intensity after irradiation were also investigated. A blue shift of the photoluminescence peak with increasing ion fluence was noticed and was also ascribed to a decrease in the CaS grain size.      

Ion-beam-induced collective rotation of nanocrystals

Vapor-deposited nanocrystalline titanium layers have been irradiated at room temperature with 350-MeV-Au ions up to 4x10;{15} Au/cm;{2}. Bombardment-induced texture changes were determined at the BESSY synchrotron light source. During off-normal irradiation, the nanocrystals undergo grain alignment and rotation up to approximately 90 degrees at the highest ion fluence. At the same time, the whole layer exhibits shear flow very similar to that observed previously in amorphous materials. Below 1x10;{15} Au/cm;{2}, a reversal of the ion incidence angle leads to a back rotation of the grains. These effects are absent or immeasurably small in coarse-grained titanium but have also been found in nanocrystalline TiN and NiO. The observations can be modeled by assuming that grain boundaries behave during ion bombardment like amorphous matter or by assuming a generation of disclination dipoles moving along grain boundaries.     

Molecular dynamics simulation of Ga penetration along grain boundaries in Al: a dislocation climb mechanism

Many systems where a liquid metal is in contact with a polycrystalline solid exhibit deep liquid grooves where the grain boundary meets the solid-liquid interface. For example, liquid Ga quickly penetrates deep into grain boundaries in Al, leading to intergranular fracture under very small stresses. We report on a series of molecular dynamics simulations of liquid Ga in contact with an Al bicrystal. We identify the mechanism for liquid metal embrittlement, develop a new model for it, and show that is in excellent agreement with both simulation and experimental data.     

16Cr-ODS铁素体钢的初始氧化物弥散相结构对抗辐照硬化和Ne离子脆化性能的作用研究

依托兰州重离子研究装置(HIRFL),开展了3 种不同氧化物弥散强化的16Cr-ODS铁素体钢的重离子辐照损伤研究,旨在探究氧化物颗粒结构参数(尺寸和密度)对材料辐照硬化和Ne离子辐照脆化效应的影响。采用6.17 MeV/u的Ni离子辐照和Ne离子,借助辐照终端的梯度减能装置在材料样品中产生了均匀的辐照损伤坪区。借助纳米压痕和小冲杆测试技术分别获得了辐照前后材料的纳米硬度和延伸率数据。探究了氧化物纳米颗粒的界面对于缺陷的的吸收尾闾(sink strength)和材料的辐照硬化/脆化的关系。结果表明,吸收尾闾越大,ODS钢的抗辐照硬化和脆化能力越强。     

Damage processes in Fe 3 O 4 magnetic insulator irradiated by swift heavy ions. Experimental results and modelisation

The behavior of the magnetic properties of magnetite Fe₃O₄ irradiated by swift heavy ions is investigated by magnetization measurements. Although there is no induced structural phase transformation, both coercive field and saturation magnetization are sensitive to ion irradiation and exhibit different behaviors depending on the ion fluence range. In the low fluence regime, the coercive field increases, which is evidence for a strong pinning of magnetic domain boundaries by the induced defects. The magnetization shows a decrease in the saturation value and tends to reorient perpendicularly to the ion track axis. At high fluence, the initial magnetic properties of the sample are nearly restored. The changes in the magnitude and the direction of magnetization are interpreted by magnetostrictive effects related to the stress induced by irradiation. A phenomenological model is applied to reproduce the fluence evolution of the saturation magnetization, assuming relaxation of the stress induced around the core of defects of the tracks by overlapping effects at high fluence. The results are compared to those obtained in the case of yttrium iron garnet Y₃Fe₅O₁₂. Received 18 April 2001 and Received in final form 24 July 2001     

利用HIRFL高能重离子束的核能材料辐照损伤研究

载能重离子与高能中子在材料中能够产生相似的级联碰撞损伤,加之重离子具有大的离位损伤截面和在材料样品中低的感生放射性,载能重离子束成为模拟先进核能装置内部结构材料辐照损伤的重要手段。HIRFL能区的重离子在结构材料中的射程一般远大于晶粒尺寸,因此能够产生材料体损伤,借助小样品技术可以获得材料力学性能变化（尤其辐照脆化）的有用信息,为探讨材料辐照损伤微结构和宏观力学性能变化的关联提供了重要条件。本文简要介绍了近年来我们基于HIRFL高能离子束开展的聚变堆候选材料辐照损伤的研究,包括低活化钢的辐照脆化行为、氧化物弥散强化（ODS）铁素体钢的结构优化对于抗辐照性能的影响、不同载能粒子辐照条件下铁素体/马氏体钢的辐照肿胀数据的关联,以及高能重离子辐照的钨材料中氢同位素的滞留行为。研究表明,结合特殊的测试技术及数据分析方法,高能重离子可作为核能结构材料辐照损伤研究及评估的有效手段。Because of the similarity in cascade damage structure in materials produced by energetic heavy ions and by fast neutrons, and the high displacement rate and low induced radioactivity of samples by heavy ions, heavy ion beam becomes an important tool to simulate radiation damage by energetic neutrons in materials in advanced nuclear energy systems. The ranges of heavy ions provided by HIRFL (Heavy Ion Research Facility in Lanzhou) are generally much larger than the mean dimensions of grains in alloys candidate to advanced nuclear reactors, and is capable of producing radiation damage in bulk scale. It therefore makes possible the evaluation of change of mechanical properties including the radiation induced embrittlement from the irradiated specimens by using miniaturized specimen techniques. In the present paper, we provide an introduction of our recent studies of radiation damage of materials candidate to future fusion reactors by utilizing heavy ion beams in HIRFL.The studies include issues as follows:ductility loss of RAFM steels causes by high-energy Ne ions, impact of oxide dispersoids on the radiation resistance of ODS ferritic steels, correlation of void swelling of ferritic/martensitic steels under different particle irradiation, and behavior of deuterium retention in tungsten under irradiation with high-energy heavy ions. The results show that high-energy heavy ions can be used as a tool to efficiently investigate or evaluate radiation damage in structure materials if combined with some special test techniques and data analysis.