热老化下RPV模型钢中溶质析出机理的原子尺度模拟研究

压力容器是压水堆核电站全寿期不可更换的关键部件,决定着核电站的安全和寿命。本文利用分子动力学和蒙特卡罗方法研究了热老化下压力容器模型钢FeCu0.5Ni0.8Mn1.5中溶质析出机理。模拟结果表明:热老化后,富铜沉淀物会析出,同时晶界上会有合金元素Ni、Mn析出;Ni、Mn等合金元素的晶界析出会增强晶界结合能。     

压力容器模型钢中富MnNi沉淀籽核构型探究

富Mn Ni沉淀(MNP)是低Cu压力容器钢(如A508-Ⅲ钢)在高剂量(如60~80 a寿期剂量)下引起脆化的主要因素之一,用分子静力学(MS)计算了溶质及缺陷之间的结合能与形成能,依据能量最低原理找出2类可能形成MNP的籽核构型:空位型籽核和间隙型籽核,其中空位型籽核为Cu-空位复合体(Cu-nVac,n≥3);间隙型籽核为混合型FeMn110-X(X为Mn、Ni或Cu等)复合体。     

FeCr合金中Cr含量对微观结构影响的原子尺度模拟研究

低温辐照脆化是影响铁素体/马氏体（F/M）钢服役的主要问题之一。F/M钢低温辐照脆化的主要机理是辐照产生的纳米缺陷（如位错环、α′相(富Cr团簇)等）阻碍位错运动。本文利用分子动力学方法和迈氏蒙特卡罗方法对F/M钢模型材料--FeCr合金（Fe7%Cr、Fe9%Cr、Fe14%Cr）中Cr元素析出成团簇及在位错环上偏析的机理进行研究,并分析Cr团簇析出与合金成分的关系以及位错环尺寸、位错环类型和合金中Cr含量对位错环上Cr偏析量的影响。模拟结果表明：热力学模拟后,高Cr含量（>9%)的FeCr合金中会析出Cr团簇,且基体内Cr含量越高,析出的Cr团簇尺寸越大;在所研究的3种FeCr合金中,受位错环张应力场作用,合金元素Cr均会在位错环的外围偏析,且FeCr合金中Cr含量越高,Cr在位错环上偏析量越高。低Cr的FeCr合金中Cr对其辐照硬化的影响需考虑位错环上Cr偏析的影响,高Cr的FeCr合金中Cr元素对其辐照硬化的影响需综合考虑Cr团簇及位错环上Cr偏析。     

利用神经网络方法研究合金元素对反应堆压力容器钢辐照脆化的影响

反应堆压力容器（RPV）作为压水堆中不可更换的关键部件之一,其安全和稳定是决定反应堆安全经济运行的重要因素。RPV钢的辐照脆化问题是制约RPV在堆内安全服役的关键。RPV钢的辐照脆化与其合金成分关系密切。本文利用神经网络方法研究了RPV钢中关键合金成分（Cu、Mn、Ni、Si、P）与辐照脆化之间的关系。研究结果表明,基于神经网络方法得到合金成分与辐照脆化的关系与传统认知基本一致,辐照脆化对Cu含量最敏感,Cu-Ni对辐照脆化存在协同作用,低Cu合金中Mn-Ni、Ni-Si对脆化存在协同作用。     

压水堆压力容器辐照脆化研究的动向

高能中子辐照会引起反应堆压力容器钢辐照脆化，钢中杂质元素对辐照脆化的影响是当前主要研究和控制的对象。目前国际原子能机构开展了两项研究，本文说明了反应堆压力容器辐照脆化研究的概况和两项新研究课题的内容。     

某核电厂RPV辐照脆化性能预测与延续运行评估

我国自主设计建造的某核电厂已进入延续运行阶段，作为反应堆核心部分的压力容器辐照脆化性能评价采用了国外的辐照脆化预测模型，但该模型基于的辐照数据不能有效代表我国反应堆压力容器（RPV）材料的辐照脆化性能，尤其是针对延续运行阶段。本文基于国内外RPV辐照脆化预测模型及其开发机理，构建了适用于我国工程应用的自主低Cu RPV辐照脆化预测模型，该模型考虑了稳定基体缺陷和合金元素析出沉淀等辐照脆化关键因素，同时根据国产低Cu RPV材料的辐照脆化数据，开展了自主模型的标准偏差和裕量分析，结果表明模型预测置信度较高。最后依据自主模型评估该核电厂RPV的辐照脆化性能，证明其延续运行至60等效满功率年（EFPY）具有可行性。     

Mn对bcc Fe基中Cu析出物引起的辐照硬化的影响研究

正富Cu析出物引起的辐照硬化是导致反应堆压力容器出现辐照脆化现象的主要因素之一。随着研究的进一步深入,实验方面采用三维原子探针发现Cu析出物中存在溶质原子Mn和Ni。Mn和Ni原子的出现可以提高Cu析出物的数量和形核率。至于Ni对Cu析出物对位错阻碍作用的影响至今仍存在争议,而Mn对Cu析出物和位错相互作用的影响,目前未见相关报道。所以,开展Mn原子对富Cu析出物引起的辐照硬化的影响研究显得非常有价值。因此,本文采用分子动力学方法对bcc Fe基2、3和4nm Cu和Cu-Mn析     

反应堆压力容器用Ni-Cr-Mo-V钢焊缝热老化脆化行为研究

对反应堆压力容器用Ni-Cr-Mo-V钢焊缝温度监督样品的热老化脆化行为进行了研究。焊缝属于压力容器的薄弱环节,服役时间最高达120 430 h（服役温度归一化到300 ℃）。3批次的焊缝监督样品冲击实验表明,焊缝材料在热老化过程中发生了脆化。通过研究发现,金相组织和显微维氏硬度在热老化期间未发生明显的变化,表明在热老化过程中不存在硬化脆化机制。断口分析及扫描俄歇纳米探针研究表明,晶界发生了P的偏析,弱化了晶界结合力,因此,反应堆压力容器用Ni-Cr-Mo-V钢焊缝在热老化过程中发生了由杂质元素P偏析引起的非硬化脆化。     

基于物理的轻水堆压力容器钢辐照脆化预测模型

正轻水反应堆(LWR)的压力容器(RPV)钢在长期正常服役条件下会发生材料性能降级(主要指发生材料脆化),其主要原因在于中子辐照促进或导致的一些微观结构变化,如富Cu沉淀或团簇(CRP)、基体损伤(MD)以及溶质原子(如P原子)在晶界偏析。基于物理机制构建RPV钢辐照脆化预测模型对于高剂量中子辐照下的预测可靠性大有裨益。本项研究从国内RPV钢辐照脆化数据(包括试验堆加速辐照实验数据)出发,在前人研究基础上,构建了含有CRP和MD贡献的物理型RPV     

影响反应堆压力容器钢辐照脆性的因素及控制措施

辐照性能是影响反应堆压力容器使用寿命和运行安全的重要形式.本文阐述了影响反应堆压力容器辐照脆性的主要因素,并从反应堆压力容器钢的化学成分、生产工艺和辐照后退火等方面提出了控制反应堆压力容器钢辐照脆性的主要措施.     

Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys

In this paper, ab initio modeling is used to predict diffusion relevant thermodynamic and kinetic information for dilute Ni-Cr and Ni-Fe alloys. The modeling results are then used to determine the phenomenological coefficient matrices and the tracer diffusion coefficients for both vacancy and interstitial mediated diffusion. In addition to predicting diffusion coefficients, this ab initio-based approach provides information typically inaccessible to experiments, including the different contributions to diffusion (e.g., electronic excitation effects), the species dependence of interstitial diffusion, and the deviations from Arrhenius-type relations, which are often used to describe and extrapolate experimental diffusion data. It is found that: (1) Cr is the fastest diffusing species in Ni by both vacancy and interstitial diffusion, followed by Fe and then Ni. The enhanced diffusivity of Cr is primarily due to differences in migration barriers and binding energies, not pre-exponential factors. (2) Fe and Cr solutes in Ni have weak interactions with vacancies but Cr solutes bind strongly to interstitial defects. (3) Cr exhibits non-Arrhenius behavior in both vacancy and interstitial mediated diffusion. (4) Temperature dependent electronic contributions have a significant impact on the diffusion in some cases. (5) The vacancy diffusion mechanism in Ni-Cr changes as a function of temperature resulting in vacancy-solute drag below 460 K.     

Point defect properties in hcp and bcc Zr with trace solute Nb revealed by ab initio calculations

The properties of simple point defect (i.e. vacancy, self and foreign interstitial atoms) in the hcp (alpha) and bcc (beta) Zr with trace solute Nb have been studied by ab initio calculations with VASP codes. The calculations indicate that the formation energies of vacancy and substitutional Nb atom are 1.94 eV and 0.68 eV in alpha Zr and 0.36 eV and 0.07 eV in beta Zr, respectively, while the binding energies of the nearest neighbor vacancy-substitutional Nb pair and the nearest neighbor substitutional Nb-Nb pair are 0.09 eV and 0.03 eV in alpha Zr and 2.78 eV and 0.72 eV in beta Zr, respectively. These results suggest that the Nb atoms are more likely to agglomerate and form precipitates in the beta Zr than in the alpha Zr. Thus, the α-Zr-β-Zr-β-Nb transition mechanism through in situ α to β transformation of Zr and the vacancy-assisted Nb diffusion for Nb conglomeration in beta Zr under irradiation is proposed to explain the existence of beta Nb and Zr precipitate mixtures observed in the experiments for the Zr-Nb alloy. In addition, the defect formation energies in bcc Nb are also presented.     

FeCu模型合金中Cu析出物导致硬化的位错动力学研究

压水反应堆压力容器（RPV）钢服役过程经高能中子辐照产生的溶质-缺陷团簇,导致辐照硬化和脆化,是影响其服役寿命的关键因素。利用位错动力学方法结合分子动力学和分子静力学计算获得的缺陷钉扎力,研究了FeCu模型合金中Cu析出物导致硬化的机理,分析了钉扎力、脱钉临界角等因素对计算结果的影响,并对计算结果的置信度进行了分析。结果表明：半径小于1 nm析出物的脱钉判据主要为力判据,需精确计算缺陷对位错的钉扎力;半径大于1 nm析出物的脱钉判据主要为临界角判据,对于Cu析出物,其临界角约为130°。本研究结果对于深入研究RPV钢辐照硬化机理以及预测辐照脆化趋势具有重要意义。     

Ab initio calculations of self-interstitial interaction and migration with solute atoms in bcc Fe

The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of solute Cu. Indeed the atom probe and the small angle neutron scattering, principally, have revealed the formation of Cu clusters under neutron flux in reactor pressure vessel (RPV) steels and dilute FeCu alloys. Other solutes such as Ni, Mn and Si which are also found within the clusters, are now suspected to contribute to the embrittlement. The interactions of these solutes with radiation induced point defects need thus to be characterized properly in order to understand the elementary mechanisms behind the formation of these clusters. We have investigated by ab initio calculations based on the density functional theory the interactions of self-interstitials with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si). Different possible configurations of solute-dumbbell complexes have been studied. Their binding energies are discussed, as well as their relative stability. The migration of dumbbells with a solute atom in their vicinity was also investigated. All these results are compared to some experimental ones obtained on dilute FeX model alloys. Our results indicate that for Mn solute atoms, diffusion via an interstitial mechanism is very likely.     

H permeation in molybdenum: temperature dependence and compensation effect from first-principles simulation

We systematically carried out first-principles simulations to study H diffusion and permeation in molybdenum (Mo) and found that their activation energies are the temperature dependence and exhibit the compensation effect. The H migration is primarily via two nearest neighbor tetrahedral sites and its migrating energy raises notably with increasing temperature, which is caused by vibration free energy alteration with the temperature. The H permeation activation energy is also dependent strongly on the temperature since it is the sum of solution energy and migrating energy of H. Our predicted H diffusivity/permeability with the temperature is in quantitative agreement with the experimental result in Mo. The impurity capturing effect can cause the alteration of H diffusivity/permeability with the temperature. Despite the diffusion/permeation activation energy and pre-factor depending strongly on the temperature, the diffusivity/permeability still follows the Arrhenius curve with rising temperature. This attributes to the compensation effect between activation energy and pre-factor, i.e. the increment of the pre-factor compensate directly the modification of diffusivity/permeability in the case of a variation in the activation energy with rising temperature.     

反应堆压力容器辐照监督无损评估技术研究

反应堆压力容器（RPV）的辐照脆化问题是核安全的重中之重,影响到核电厂的安全性、经济性与公众信心。介绍了传统RPV辐照监督方案,讨论了现行技术的局限性,梳理了RPV辐照监督无损评估技术国外研究进展与存在问题,在实验与理论研究的基础上创新性地提出了中子辐照条件下RPV钢力学性能预测统一模型,并形成了基于电磁性能的RPV辐照监督无损评估技术,进一步完善后具有较好的工程应用前景。同时指出了开展RPV钢电磁性能实验研究,既有助于从一个全新的角度理解与再认识国产RPV钢长寿期服役时的辐照脆化行为,又有利于揭示RPV钢辐照脆化机理,丰富辐照脆化的基础理论。      

Study on mo steel for high temperature gas-cooled reactor material characterization of forged low Si mo steel

The Japan Atomic Energy Research Institute (JAERI) has carried out a series of research and development work related to the high temperature gas-cooled reactor (HTGR) and, accordingly the high temperature engineering test reactor (HTTR) will be constructed in the near future. As the reactor pressure vessel (RPV) material, Mo steel will be used. Material characterization tests have been carried out to evaluate the applicability of the Mo steel for the RPV and to prepare for the licensing. The present paper summarizes the fracture toughness behavior including K_Id and K_Ia, irradiation embrittlement susceptibility and degradation of steel due to the long term aging at high temperature of the forged low Mo steel. These tests reveal good fracture toughness which well meets the requirements of the ASME Code, low neutron irradiation embrittlement susceptibility, little embrittlement by long term aging and so on. The present test results demonstrate good applicability of forged low Mo steel to the RPV of HTGR.     

Impurity diffusion of Fe in stoichiometric UC

Measurements have been made between 1800 and 2260°C of the diffusion coefficient D of ⁵⁹Fe tracer in coarse polycrystalline near-stoichiometric UC. The results give very large values for D, around 5 × 10⁻⁸ cm²/s, comparable with the C diffusion rate and 10⁵ to 10⁶ times greater than the self-diffusion of the U in the same temperature range. The enhancement of the U-self-diffusion rate by the presence of Fe, previously observed by Matzke, is much too small to be compatible, on the basis of a vacancy mechanism, with the very large Fe diffusion rates we report here. Accordingly it is proposed that Fe may dissolve, at least partially, in interstitial solution and diffuse by a Miller-type interstitial-vacancy pair mechanism. The likely similar behaviour of other solutes is also briefly discussed.     

Beremin模型预测尺寸效应对A508-3钢断裂韧性的影响

断裂韧性是用于表征反应堆压力容器（RPV）钢脆性状态的重要指标。在开展相关研究时,由于辐照空间小等原因,一般采用小尺寸紧凑拉伸（CT）试样。为掌握CT试样尺寸变化对国产RPV钢断裂韧性测试结果的影响,对国产A508-3钢的不同尺寸CT试样进行了测试分析,采用Beremin模型方法研究了尺寸效应对断裂韧性数据的影响,并建立了不同尺寸CT试样的断裂韧性数据归一化模型（TSM）。结果表明,同一温度下实验测得的断裂韧性值随试样尺寸的减小逐渐增大,不同样品通过标准方法得到的归一化数据存在偏差,本文建立的TSM可有效减小换算数据偏差。     

钨中空位及其团簇的能量学和动力学性质参数

在总结前人钨中空位及其团簇的能量学和动力学行为的研究成果基础上，采用第一性原理方法系统计算了钨中空位及其团簇的结合能和扩散能垒。研究发现，交换关联泛函PW91和PBE较PBEsol、AM05和LDA更适合用于计算钨空位的能量学性质。基于第一性原理计算结果对文献中单空位形成能、双空位作用性质等争议性问题进行了讨论，并对钨经验势进行了评估。研究结果表明，钨中孤立单空位间总是相互排斥，而空位团簇（V_n>3）对单空位具有很强的吸引作用，其结合能随着所含空位个数增多呈现波动性增大的趋势。空位团簇稳定结构可通过最小化Wigner-Seitz表面积来确定，其结合能与V_n与V_n-1之间的Wigner-Seitz面积之差呈正比。