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...     

氢氦在钨中的影响的第一性原理研究

采用PBE形式的广义梯度近似(GGA)的第一性原理计算方法研究了氢或氦在钨中产生点缺陷的形成能以及缺陷形成后对钨的弹性的影响;采用同样的方法研究了空位和自间隙原子这两种缺陷。经计算发现:氢氦掺杂在钨的晶体结构中会引起晶体体积的变化,其变化结果跟掺杂的位置有关,在四面体或八面体处的掺杂会使晶体体积增加,替位掺杂会引起晶体体积减小;从形成能来看,氢掺杂在钨中最占优的位置是四面体处,而氦最占优的则是替位掺杂。在几种缺陷中,形成能最小的是氢的四面体掺杂,形成能最大的则是钨的自间隙原子形成;钨中若含有氢或氦的点缺陷,晶体的体弹模量和剪切模量会发生改变,当钨中含有氢替位或自间隙原子时晶体会向塑性改变,含有其他点缺陷时晶体会沿着脆性方向转变。但总体来说带有缺陷的钨仍然具有延展性。值得注意的是,氢或氦在钨中会引起晶体的各向异性,其具体结果与缺陷所处位置相关,只有缺陷属于替位时才不会发生各向异性。本文的研究工作可为第一壁材料的开发提供理论参考。     

稀有气体原子与Pu（100）表面相互作用的第一性原理研究

采用第一性原理研究了稀有气体原子在Pu（100）表面上的吸附。计算结果表明：除He原子外,其他稀有气体原子在桥位处的吸附能均为最大;稀有气体原子在Pu（100）表面吸附后,稀有气体原子失去电荷,而Pu原子得到电荷,稀有气体原子中Xe原子的电荷转移数最大。差分电荷密度的计算结果表明,对位于Pu（100）表面穴位和桥位处的Xe原子,可观察到较明显的电荷再分布现象,这表明Xe原子具有一定极化效应,能与Pu（100）表面发生相互作用,从He到Xe,原子的极化效应越来越明显。     

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...     

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。     

铯在钨(110)表面吸附行为的第一性原理研究

通过基于密度泛函理论的第一性原理计算方法,研究了铯原子在钨(110)表面上的吸附行为。计算结果表明,通过原子数之比定义的最大单层铯原子吸附率为0.4,铯原子的吸附位置随吸附率的增加而变化。铯原子吸附率为0.25时,最可能的吸附位置是长桥,而铯原子吸附率达0.4时,铯原子在钨(110)表面形成完整的单原子层,并呈现-ABA′B′-结构形式。随铯原子吸附率的增加,表面功函数先减小后增大,最终稳定在2.134 eV,其中最小值1.524 eV出现在吸附率为0.25时,该最小值低于纯铯(110)表面的功函数。偶极子模型和分态密度计算结果表明,铯原子向钨基体表面的电子转移机制和铯原子电子能量分布的变化是造成表面功函数降低的原因。     

高压下惰性气体晶体的第一性原理研究

利用第一性原理,研究了惰性气体晶体的晶体结构和非金属-金属转变。晶体的焓差显示：氦、氖晶体在高压下未发生结构相变,分别保持六角密堆积结构和面心立方;而氩、氪、氙晶体分别在192、95、40GPa从面心立方结构转变为六角密堆积结构。通过研究惰性气体晶体的能带随压强的变化,发现氦、氖、氩、氪、氙的非金属 金属转变压强分别为22000、319000、578、365、149GPa,这与实验结果接近。     

含单空位纯α-Zr晶体的结构、电子和能量性质的第一性原理研究

采用第一性原理方法,使用Win2k软件对含不同单空位浓度纯α-Zr体系的结构、电子和能量性质开展了研究,获得了含不同单空位浓度的纯α-Zr晶格常数的变化,并计算了其电子密度、态密度和能带结构。结果表明,随着单空位浓度的升高,纯α-Zr的晶格常数减小;当空位作为纯α-Zr晶格中Zr原子的第一近邻原子时,其电子密度在相邻Zr原子的方向上延伸,而不含空位的Zr原子的电子密度呈对称分布;随着体系空位浓度的降低,总态密度主峰升高,能带结构和费米面变得更加复杂。     

Fe掺杂SnO_2稀磁半导体超精细场的第一性原理计算

采用基于密度泛函理论线性缀加平面波方法的WIEN2k程序,计算Fe掺杂SnO2稀磁半导体的电子结构和磁性,计算中性电荷态Fe0和电荷受主态Fe1-或Fe2-。结果表明,Fe掺杂SnO2的基态都是铁磁态,O空位更容易出现在Fe原子周围。中性电荷态Fe0磁矩较小,Fe1-或Fe2-态磁矩变大,并且计算的磁超精细场和磁矩与穆斯堡尔谱测量结果相符合。电子结构分析表明,掺杂Fe-3d轨道与氧八面体O-2p轨道相互作用,造成3d轨道能级分裂。不同电荷态下,能级分裂的程度不同,从而影响电子填充3d轨道的模式。3d轨道中未成对电子数增加,处于高自旋态的Fe原子是产生巨磁矩的原因。     

PuGa合金中H吸附行为的第一性原理研究北大核心CSCD

在氢气氛下,PuGa合金会发生氢化腐蚀反应,这会影响材料结构,导致PuGa合金相关性能下降。由于PuGa材料的高辐射性、相关实验技术及条件的制约,难以通过大规模的实验手段对此进行研究。因此,针对H在PuGa合金(111)面及体相内的吸附行为机制进行了第一性原理模拟研究,分析H在PuGa合金中的电子结构及吸附作用过程。研究发现H原子在PuGa体相中倾向吸附于包含Ga原子的四面体间隙,其吸附能为-0.75 eV,而在(111)面上倾向吸附于Pu原子周围,其最大吸附能绝对值为0_(6)2 eV。H在Ga原子邻近吸附位具有较低的扩散能垒,尤其是在表面上其反应能垒小于0.3 eV。本工作从原子尺度理解揭示H在材料表面的吸附行为机理,为降低H对材料结构及性能的影响提供理论指导。     

W/Cu和W/C涂层的循环热负荷实验

用等离子体喷涂和热压方法制作了W /Cu梯度功能材料和W /C涂层 ,其中W/C涂层具有多层的钨 (W )、铼 (Re)扩散阻挡势垒。为了试验这些复合材料能否经受聚变等离子体破裂时的高热负荷 ,用大功率ND :YAG激光进行了模拟实验。结果表明 :在 1 0 0～ 4 0 0MW /m2 的瞬时 (脉冲宽度为 4ms)热负荷作用下 ,经过 2 0 0～ 70 0次热循环 ,未发现W /Cu复合体的开裂。其中在 1 2 3MW /m2 的功率密度下作用70 0次后 ,发现等离子体喷涂试样表面的再结晶现象和严重的晶界腐蚀 ,由于激光的冷效应 ,晶粒生长的趋势并不明显 ,再结晶层的晶粒呈垂直于表面的柱状结构。W/C试样的退火实验表明 ,钨涂层的再结晶温度稍高于 1 4 0 0℃。在更高的功率密度下 (3 98MW /m2 )出现了明显的腐蚀坑 ,坑内呈疏松的蜂窝结构 ,坑的边缘形成了沉积区 ,能谱分析表明沉积区集聚了大量的金属杂质。等离子体喷涂试样比热压试样更易产生晶界的断裂和裂纹。在同等的热负荷条件下 ,W /CuFGM的质量损失低于石墨材料     

The Effects of Nonuniform Thermal Boundary Condition on Thermal Stress Calculation of Water-Cooled W/Cu Divertors

The thermal boundary condition has very important effects on the accuracy of thermal stress calculation of a water-cooled W/Cu divertor. In this paper, phase-change heat transfer was simulated based on the Euler homogeneous phase model, and local differences of liquid physical properties were considered under one-sided high heating conditions. The steady-state temperature field and thermal stress field under nonuniform thermal boundary conditions were obtained through numerical calculation. By comparison with the case of traditional uniform thermal boundary conditions, the results show that the distribution of thermal stress under nonuniform thermal boundary conditions exhibits tbe same trend as that under uniform thermal boundary conditions, but is larger in value. The maximum difference of maximum von Mises stress is up to 42% under the highest heating conditions. These results provide a valuable reference for the thermal stress caleulat.ion of water-cooled W/Cu divertors.     

Design and evaluation of an optimized W/Cu interlayer for W monoblock components

Divertor plasma-facing components of future fusion reactors should be able to withstand heat fluxes of 10-20 MW/m² in stationary operation. Tungsten blocks with an inner cooling tube made of CuCr1Zr, so-called monoblocks, are potential candidates for such water-cooled components. To increase the strength and reliability of the interface between the W and the cooling tube of a Cu-based alloy (CuCr1Zr), a novel advanced W-fibre/Cu metal matrix composite (MMC) was developed for operation temperatures up to 550 °C. Based on optimization results to enhance the adhesion between fibre and matrix, W fibres (W_f) were chemically etched, coated by physical vapour deposition with a continuously graded W/Cu_PVD interlayer and then heated to 800 °C. The W_f/Cu MMC was implemented by hot-isostatic pressing and brazing process in monoblock mock-ups reinforcing the interface between the plasma-facing material and the cooling channel. The suitability of the MMC as an efficient heat sink interface for water-cooled divertor components was tested in the high heat flux (HHF) facility GLADIS. Predictions from finite element simulations of the thermal behaviour of the component under loading conditions were confirmed by the HHF tests. The W_f/Cu MMC interlayer of the mock-ups survived cyclic heat loads above 10 MW/m² without any damage. One W block of each tested mock-up showed stable thermal behaviour at heat fluxes of up to 10.5 MW/m².     

Numerical Calculation of the Peaking Factor of a Water-Cooled W/Cu Monoblock for a Divertor

In order to accurately predict the incident critical heat flux (ICHF, the heat flux at the heated surface when CHF occurs) of a water-cooled W/Cu monoblock for a divertor, the exact knowledge of its peaking factors (fp) under one-sided heating conditions with different design parameters is a key issue. In this paper, the heat conduction in the solid domain of a water-cooled W/Cu monoblock is calculated numerically by assuming the local heat transfer coefficients (HTC) of the cooling wall to be functions of the local wall temperature, so as to obtain fp. The reliability of the calculation method is validated by an experimental example result, with the maximum error of 2.1% only. The effects of geometric and flow parameters on the fp of a water-cooled W/Cu monoblock are investigated. Within the scope of this study, it is shown that the fp increases with increasing dimensionless W/Cu monoblock width and armour thickness (the shortest distance between the heated surface and Cu layer), and the maximum increases are 43.8% and 22.4% respectively. The dimensionless W/Cu monoblock height and Cu thickness have little effect on fp. The increase of Reynolds number and Jakob number causes the increase of fp, and the maximum increases are 6.8% and 9.6% respectively. Based on the calculated results, an empirical correlation on peaking factor is obtained via regression. These results provide a valuable reference for the thermal-hydraulic design of water-cooled divertors.     

Native defect properties in β-SiC: Ab initio and empirical potential calculations

There is considerable ambiguity regarding the formation of native defects and their clusters in silicon carbide (SiC), since different empirical potentials give different results, particular for the stability of interstitial configurations. Density functional theory (DFT) is used to study the formation and properties of native defects in β-SiC. The DFT results are compared with those calculated by molecular dynamics (MD) simulations using the Tersoff potentials, with modified cut-off distances and parameters obtained from the literature. The formation energy of vacancies and antisite defects obtained by DFT calculations are in good agreement with those given by the Tersoff potential, regardless of the cut-off distances, but for interstitials there is a disparity between the two methods, depending on the cut-off distances used in the Tersoff potential. The present results provide guidelines for evaluating the quality and fit of empirical potentials for large-scale simulations of irradiation damage (displacement cascades) and point defect migration (recombination or annealing) in SiC.     

Thermal analysis and tests of W/Cu brazing for primary collimator scraper in CSNS/RCS

To the transverse beam collimation system in a rapid cycling synchrotron,an important component is the primary collimator,which improves emittance of the beam halo particles such that the particles outside the predefined trajectory can be absorbed by the secondary collimators.Given the material properties and power deposition distribution,the beam scraper of the primary collimator is a0.17 mm tungsten foil on a double face-wedged copper block of 121.5 mm x 20 mm.The heat is transferred to the outside by a φ34 mm copper rod.In this paper,for minimizing brazing thermal stress,we report our theoretical analysis and tests on brazing the tungsten and copper materials which differ greatly in size.We show that the thermal stress effect can be controlled effectively by creating stress relief grooves on the copper block and inserting a tungsten transition layer into the copper block.This innovation contributes to the successful RD of the primary collimator.And this study may be of help for working out a brazing plan of similar structures.     

Manufacturing and testing of W/Cu mono-block small scale mock-up for EAST by HIP and HRP technologies

ITER-like W/Cu mono-block plasma-facing components (PFCs) will be used in vertical target regions of the experimental advanced superconducting tokamak (EAST) divertor. The first W/Cu mono-block small scale mock-up with five W mono-blocks has been manufactured successfully by technological combination of hot isostatic pressing (HIP) and hot radial pressing (HRP). The joining of a W mono-block and a pure copper interlayer was achieved by means of HIP technology and the bonding strength was over 150 MPa. The good bonding between the pure copper interlayer and a CuCrZr cooling tube was obtained by means of HRP technology. In order to understand deeply the process of HRP, the stress distribution of the mock-up during HRP process was simulated using ANSYS code. Ultrasonic Nondestructive Testing (NDT) of the W/Cu and Cu/CuCrZr interfaces was performed, showing that excellent bonding of the W/Cu and Cu/CuCrZr interfaces. The thermal cycle fatigue testing of the mock-up has been carried out by means of an e-beam device in Southwest Institute of Physics, Chengdu (SWIP) and the mock-up withstood 1000 cycles of heat loads up to 8.4 MW/m² with the cooling water of 2 m/s, 20 °C, 0.2 MPa.     

Ab initio computations of one and two hydrogen or deuterium atoms in the palladium tetrahedral site

We report ab initio cluster computations of deuterium atoms in a tetrahedral palladium site, performed at the UHF level with extended basis sets. An interstitial deuteron is found to be energetically favored over an interstitial deuterium atom. Computations with one interstitial deuterium atom or with one deuteron reveal an increase in electron density near the deuteron. Not only valence electrons but also inner core electrons of the palladium atoms are present in the vicinity of the deuteron. A potential energy curve is calculated with two deuterium atoms approaching each other, with one deuterium fixed at the center of a tetrahedral site. With regard to the environment provided by molecular deuterium, our results show that the tetrahedral site does not favor a closer deuteron encounter. No metastable dimer geometry is found. The two deuterons repel each other despite the screening. These computations represent more than 250 CPU h of a new-generation biprocessor vector computer.     

Axial strain localization of CuCrZr tubes during manufacturing of ITER-like mono-block W/Cu components using HIP

Two forms of axial strain localization of CuCrZr tubes, i.e., cracking and denting, were observed during the manufacturing of ITER-like mono-block W/Cu components for EAST employing hot isostatic pressing (HIP). Microscopic investigations indicate that the occurrence of axial strain localization correlates to the heavily deformed Cu grains and elongated Cr-rich precipitates as well as highly anisotropic microstructures, which impair the circumferential ductility. Annealing the as-received tubes at 600 °C alleviates cracking due to partial recrystallization of Cu grains. However, the annealed tubes are still sensitive to wall thinning (caused by non-uniform polishing or tube bending), which results in denting. Denting may cause bonding flaws at CuCrZr/Cu interfaces and the underlying mechanisms are discussed. To some extent, denting seems do not affect the high heat flux performance of components. In this paper, we demonstrate that testing only the axial mechanical properties is not enough for manufacturers who use HIP or hot radial pressing technologies, especially for those anisotropic tubes.     

High heat load tests on W/Cu mock-ups and evaluation of their application to EAST device

Tungsten has been considered as the primary candidate plasma-facing materials (PFM) for the EAST device. Three actively cooled W/Cu mock-ups with an interlayer made of tungsten-copper alloy (1.5 mm) were designed and manufactured. The tungsten armors, pure sintered tungsten plate (1 mm) and plasma-sprayed tungsten coatings (0.3 and 0.9 mm), were bonded to the interlayer by brazing and depositing respectively. All mock-ups can withstand high heat flux up to 5 MW/m² and no obvious failure was found after tests. The thermal performance experiments and microstructure analyses indicated the structure of mock-ups possess good thermal contact and high heat transfer capability. WCu alloy as an interlayer can largely reduce the stress due to the mismatch and improve the reliability. The mock-up with 0.9 mm coating had the highest surface temperature than the other two mock-ups, delaminations of this mock-up were found in the near surface by SEM. The primary results show that pure sintered tungsten brazed to WCu alloy is a possible way, and thick plasma-sprayed coating technique still need to be improved.