V/Pd界面氢吸附扩散行为的第一性原理研究

采用钒/钯(V/Pd)金属复合膜渗氢是从混合气体中分离氢气的一种有效实用方法.为深入地了解催化Pd层与金属膜结合处的界面结构与吸氢/渗氢特性的关联性,进而提升合金膜提纯氢气的能力,本文采用基于密度泛函理论的第一性原理研究了V/Pd金属复合膜界面的氢吸附/扩散行为.研究结果表明:由于V/Pd界面的电荷密度随着V/Pd成键而增加,导致氢原子(H)溶解能随着接近界面而增大,在V/Pd界面附近具有最高的溶解能(0.567 eV).氢迁移能垒计算表明,与H沿V/Pd界面水平扩散的最大能垒(0.64 eV)相比,H垂直V/Pd界面能垒(0.56 eV)更小,因而H倾向于垂直V/Pd界面进行迁移,并由Pd层扩散到V基体一侧,因V/Pd界面处Pd层的氢溶解能(0.238 eV)高于V膜侧(-0.165 eV),H将在界面的V膜侧积累,易引起氢脆.V基体掺杂Pd/Fe的计算表明,与未掺杂的能垒(0.56 eV)相比,掺杂Pd/Fe可明显地降低界面扩散路径中的最大能垒(0.45 eV/0.54 eV),利于氢的渗透扩散,且掺杂界面能一定程度抑制V和催化Pd层的相互扩散,提高复合膜的结构稳定性.     

基于中国散裂中子源反角白光中子束线的天然锂中子全截面测量

锂是熔盐堆燃料载体盐的主要材料之一,其中子核反应截面数据是熔盐堆芯中子物理设计及堆芯长期安全运行中的重要基础数据.本工作基于中国散裂中子源反角白光中子束线(CSNS Back-n)飞行时间谱仪,利用中子全截面测量谱仪(NTOX),采用透射法测量了天然锂中子全截面.实验中,中子飞行距离约为76.0 m,采用15.0 mm和8.00 mm两种厚度的天然锂金属样品,在0.4 e V—20 Me V中子能量范围内测得了统计计数较好的中子全截面.特别是在ke V及以下能区增补了实验数据,为锂的核数据评价工作提供了更加丰富和可靠的实验数据.在此基础上,采用1/v律和R矩阵理论对Me V以下能区的新测量数据进行了理论分析,获得了7Li和6Li在260 ke V能量附近的中子共振参数.     

Measurement of 232Th (n,γ) cross section at the CSNS Back-n facility in the unresolved resonance region from 4 keV to 100 keV

The neutron capture cross section of ²³²Th was measured at the neutron time-of-flight facility Back-n of China Spallation Neutron Source (CSNS) for the first time. The measurement was performed with 4 hydrogen-free deuterated benzene C₆D₆ liquid scintillation detectors, in the ES#2 experiment station on the beam line, at a distance of about 76 m from the neutron-production assembly. The total energy detection principle in combination with the pulse height weighting technique (PHWT) was applied to analyze the measured data. Results of the ²³²Th (n,γ) reaction cross section in the unresolved resonance region from 4 keV to 100 keV were obtained, which shows a good agreement with the existing experimental data from EXFOR, as well as with the evaluated data from the ENDF/B-VIII.0 and CENDL-3.1. In addition, the excitation function of ²³²Th (n,γ)²³³Th reaction in the unresolved resonance region was theoretically calculated by using the code TALYS-1.95. By fitting the experimental cross section and theoretical data, the average parameters in the unresolved resonance region were extracted. The datasets are openly available at http://dx.doi.org/10.11922/sciencedb.j00113.00015.