Doppler程序对金红石型TiO_2的空位缺陷研究

金红石型Ti O2是一种非常好的稀磁半导体材料,其自身的本征缺陷与室温铁磁性起源密切相关.本文利用Doppler程序在广义梯度理论(GGA)的基础上,计算了正电子在金红石型Ti O2块材中不同缺陷处的湮没寿命.主要包括自由态正电子的湮没寿命,单空位和双空位处束缚态正电子的湮没寿命.并从理论上给出了含有空位缺陷时金红石型Ti O2的符合多普勒展宽能谱.     

Doppler程序对C、N掺杂金红石型TiO_2的理论研究

本文在密度泛函理论和广义梯度近似(GGA)的基础上,应用Doppler程序计算了C掺杂、N掺杂、C-N共掺杂TiO_2体系的正电子湮没寿命,并且从理论上给出TiO_2体系不同缺陷处的符合多普勒展宽能谱.     

MoO3/Al2O3催化剂中Mo分散的正电子研究

用浸渍法制备了一系列不同Mo含量的MoO3/Al2O3催化剂.测量了这些样品的正电子湮没寿命谱(PALS)与符合多普勒展宽(CDB)谱,以研究其孔洞结构以及Mo分散.正电子寿命测量结果表明,Al2O3载体中存在两种不同尺寸的孔洞.掺入MoO3之后,Mo原子主要进入Al2O3的大孔中,使孔洞体积减小.符合多普勒展宽谱结果表明,当MoO3的质量含量仅为3%时,多普勒展宽谱即发生了显著的改变.这表明Mo已分散至Al2O3的孔洞中,使得正电子测量所得到的电子动量分布发生改变.在MoO3含量达到18%之后,Al2O3中大孔的体积减小到尺寸与小孔相当,此后正电子寿命和多普勒展宽谱不再随MoO3含量变化,表明Mo分散逐渐达到饱和.     

MoO3/Al2O3催化剂中Mo分散的正电子研究

用浸渍法制备了一系列不同Mo含量的MoO₃/Al₂O₃催化剂.测量了这些样品的正电子湮没寿命谱(PALS)与符合多普勒展宽(CDB)谱,以研究其孔洞结构以及Mo分散.正电子寿命测量结果表明,Al₂O₃载体中存在两种不同尺寸的孔洞.掺入MoO₃之后,Mo原子主要进入Al₂O₃的大孔中,使孔洞体积减小.符合多普勒展宽谱结果表明,当MoO 关键词： 3/Al₂O₃催化剂')" href="#">MoO₃/Al₂O₃催化剂 正电子湮没寿命谱 符合多普勒展宽 Mo 分散     

JMCT程序在线多普勒展宽研究

在核反应堆堆芯物理分析中, 考虑燃料核素的多普勒效应对反应性的影响是必要的. 基于最小二乘拟合法, 在自主蒙特卡罗粒子输运程序JMCT中开发了在线多普勒展宽功能. 在300-3000 K的温度范围内, 利用核数据处理程序(NJOY)制作了系列温度点下的连续能量核数据. 在统一的能量网格上, 进行最小二乘拟合, 得到拟合参数. JMCT利用这些拟合参数, 快速计算得到任意温度的核数据, 用于输运计算. 计算结果表明, 拟合得到的核数据与NJOY制作的核数据符合很好, 满足精度要求. JMCT临界模型计算结果表明, 拟合参数计算有效增殖因数k_eff与直接采用NJOY加工得到核数据的计算结果吻合.     

符合多普勒展宽谱的源修正研究

测量了Ti,Ni,Cu,Al以及Si的符合多普勒展宽谱。对于Ni的多普勒展宽谱,采用最小二乘法拟合得出其中的源强度。给出了源修正前后湮没量子在Si中的多普勒展宽谱,讨论了源成分的影响。用高斯-抛物线模型拟合多普勒展宽谱,将多普勒展宽谱中自由电子的湮没贡献和束缚电子的湮没贡献分开,进而探讨了只对束缚电子的湮没贡献做源修正的方法。In the present work, Coincidence Doppler Broadening （CDB） measurements have been performed for five elements i.e. Ti, Ni, Cu, Al and Si. As to the CDB spectra of Ni, we obtained the annihilation fraction of positron-electron pairs in the source by least square fitting. After source correction, spectra for Si are also given to indicate the influence of source components. CDB spectra were simulated with Gauss-Parabola model to separate annihilation contribution of core electrons from outermost electrons. Furthermore, a new source correction method, i.e. source correction will be done only in the contribution of core electron, has been presented     

镍中氢与缺陷互作用的正电子寿命和多普勒展宽研究

采用正电子寿命和多普勒展宽技术研究了退火、回复及冷轧镍中氢与缺陷的互作用．结果表明：冷轧镍充氢后正电子平均寿命和多普勒展宽S参数上升，并且寿命谱的两成分拟合出现一个390ps的长寿命分量；而退火及回复镍充氢后正电子平均寿命和多普勒展宽S参数均不改变．因此认为冷轧镍充氢后正电子参数（平均寿命和S参数）的上升取决于氢和空位的互作用，与氢和位错的互作用无关；氢空位对也可以作为聚集空位的核心 关键词：     

金属的正电子双多普勒展宽谱研究

研制了一套数字化的正电子湮没双多普勒展宽谱测量系统,用它测量了10个样品的双多普勒展宽谱,得到了一些有意义的结果.这些结果展示了一些金属单质材料的双多普勒展宽谱随着电子结构变化而发生的变化.本文简略介绍了双多普勒展宽谱仪,实验数据处理,以及这些金属单质材料的数据和分析结果.     

吸收谱线Doppler展宽对原子多步光电离的影响

原子法激光同位素分离的核心之一是如何高效地将原子激发电离.本文从原子法激光同位素分离的实际情况出发,研究了原子吸收谱线的Doppler展宽对原子电离率的影响.研究中使用的理论工具是原子激发电离的密度矩阵方程,并利用数值计算方法对方程进行求解.研究结果表明:当吸收谱线有Doppler展宽时,在激光参数不变的条件下原子电离率会降低;且当激光功率固定时,存在使原子电离率为最大的线宽值.这与已发表文献中无Doppler展宽时的计算结果有很大不同.为了追求最佳的原子电离效果,在原子法激光同位素分离系统中激光应该尽可能地工作在最佳线宽条件下.如果激光线宽有不可控的随机波动,在技术上让激光线宽略大于最佳线宽更为有利.无论如何控制激光线宽,尽可能地降低原子吸收谱线的Doppler展宽都有利于原子电离率的提高.     

Y型四能级系统中Doppler展宽对VIC相关的双光子吸收的影响

利用数值计算结果讨论了Doppler展宽对Y型四能级原子系统中真空诱导相干 性(VIC)相关的双光子吸收的影响. 研究结果表明: 1)在无Doppler展宽的情况中, 不存在VIC时, 吸收曲线具有双峰结构并产生电磁感应透明(EIT)现象, 存在VIC时吸收曲线具有单峰结构而EIT现象不再发生; 2)在有Doppler展宽的情况中, 不管是否存在VIC, EIT现象都能发生; 不存在VIC时, 不管探测场和驱动场传播方向相同还是相反, 随Doppler展宽宽度D值的增大, 吸收先增大后减小, 吸收曲线逐渐从双峰结构变为单峰结构; 存在VIC时, 若探测场和驱动场传播方向相同, 随D值的增大, 吸收先增大后减小, 吸收曲线逐渐从单峰结构变为双峰结构; 若探测场和驱动场传播方向相反, 随D值的增大, 吸收单调减小, 但吸收曲线仍保持单峰结构.     

Chemical analysis using coincidence Doppler broadening and supporting first-principles theory: Applications to vacancy defects in compound semiconductors

The Doppler broadening of the positron annihilation radiation contains information on the chemical environment of vacancy defects trapping positrons in solids. The measured signal can, for instance, reveal impurity atoms situated next to vacancies. As compared to integrated quantities such as the positron annihilation rate or the annihilation line shape parameters, the full Doppler spectrum measured in the coincidence mode contains much more useful information for defect identification. This information, however, is indirect and complementary understanding is needed to fully interpret the results. First-principles calculations are a valuable tool in the analysis of measured spectra. One can construct an atomic-scale model for a given candidate defect, calculate from first principles the corresponding Doppler spectrum, and directly compare results between experiment and theory. In this paper we discuss recent examples of successful combinations of coincidence Doppler broadening measurements and supporting first-principles calculations. These demonstrate the predictive power of state-of-the-art calculations and the usefulness of such an approach in the chemical analysis of vacancy defects.     

Thermal evolution of vacancy defects induced in sintered UO2 disks by helium implantation

A slow positron beam coupled with Doppler broadening (DB) spectrometer was used to measure the low- and high-momentum annihilation fractions, S and W, respectively, as a function of positron energy in UO₂ disks implanted with different 1 MeV ³He fluences and annealed in ArH₂ or in vacuum. The S(E) and W(E) behaviors indicate that for fluences in the range from 2 × 10¹⁴ to 2 × 10¹⁶³He cm⁻², the vacancy defects distribution evolves with the annealing temperature in the range from 264 to 700 °C under ArH₂. This evolution is found to be dependent on the ³He fluence implanted in the sintered UO₂ disks. For the lowest fluence of 2 × 10¹⁴³He cm⁻², the S(W) plot with positron energy as the running parameter suggests that only the concentration of vacancy defects decreases when annealing temperature increases. For the highest implantation fluences (from 5 × 10¹⁵ to 2 × 10¹⁶³He cm⁻²) the S(W) plot suggests that the nature of the vacancy defects changes in the annealing temperature range from 260 to 400 °C. Measurements performed in implanted UO₂ disks annealed in vacuum have revealed a partial recovery of the vacancy defects possibly due to their recombination with mobile oxygen interstitials. The role of the hydrogen infusion into the disk is also discussed.     

Electronic structure of a single oxygen vacancy in rutile TiO2

Summary I report calculations of the electronic structure of an ideal (undistorted) oxygen vacancy in rutile TiO₂ using the equation-of-motion method. I use a full phenomenological tight-binding Hamiltonian due to Vos to describe the electronic structure. The bulk band structure is also discussed in detail using the traditional Green’s-function method. I illustrate an efficient way to calculate the perfect-crystal Green’s-function matrix elements for any structure, including those that belong to non-symmorphic space groups. The results show that the oxygen vacancy in rutile TiO₂ results in deeply localized states in its vicinty.     

Fe3O4-C核壳型纳米纤维的正电子研究

利用正电子手段研究新型多功能材料Fe₃O₄-C 纳米管核壳结构纳米纤维的内部电子结构,通过测量和分析正电子湮没寿命谱和符合双多普勒展宽谱,发现在这种材料中部分正电子在Fe₃O₄内部的单空位中发生湮灭,部分正电子在Fe₃O₄的微空洞中发生湮灭,部分正电子在壳层碳纳米管中湮灭.并估算了各个部分的湮灭比例,在一定程度上揭示了Fe₃O₄-C 关键词： 正电子 纳米纤维 寿命 符合多普勒     

金红石型TiO2点缺陷性质的第一性原理研究

本文运用基于局域密度泛函和赝势的第一性原理方法研究了金红石相TiO2点缺陷的电子性质,结果表明氧空位缺陷使晶体的费米能量升高,在能隙中没有产生杂质能级.钛空位缺陷使晶体的费米能量降低,并在价带顶部产生了一个杂质能级,与价带顶能量相差约0.4 eV.本文还计算了金红石相TiO2在具有氧空位和钛空位点缺陷情况下的键长变化、态密度和电荷布居状况.     

Oxygen vacancy induced ferromagnetism in rutile TiO2–x

First‐principles LDA + U calculations have been performed to study the effects of oxygen vacancies (V_O) on the electronic structure and magnetism in undoped rutile TiO_2–x . Instead of treated as an adjustive parameter, the value of U was determined by constrained‐density‐functional calculations. The calculated electronic structure reveals that the valence electrons released by V_O would occupy mainly the neighboring Ti:3d orbital which then becomes spin‐polarized due to intra‐atomic exchange interaction, thereby giving rise to the half‐metallic ferromagnetism. The magnetization induced by V_O in rutile TiO_2–x is almost proportional to the V_O concentration (x) for x > 0.0625, and becomes 0 for x ≤ 0.0417. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

金红石型TiO_2中四种点缺陷态研究

利用第一性原理计算方法研究了金红石型TiO_2中四种缺陷的电子态.这四种缺陷包括氧空位(O_v)、钛空位(Ti_V)、钛间隙(Ti_S)以及氧空位O_v与钛间隙态Ti_S共存态.氧空位的存在导致禁带内施主缺陷能级较浅,而深施主能级与Ti间隙态有关.预测了氧空位更倾向于与钛间隙结合,主要通过钛间隙态的3d电子部分转移到近邻近氧空位的部分形成O_V-Ti_S对缺陷.具有O_v、Ti_S或O_V-Ti_S缺陷的体系都出现间隙态,促进体系出现红外吸收.