对锐钛矿相TiO2的第一原理计算

用TiO₂作为阳极的光电化学电池的工作以来,对TiO₂的光催化机理的研究已发展成为一个热门研究领域.从第一原理计算的角度,用基于密度泛函理论的全电势线性缀加平面波法,对锐钛矿相TiO₂的晶格结构和电子结构作了比较系统的计算.通过使总能量和原子受力达到最低,得到晶格的优化结构,结果与实验符合得很好.由晶格优化结构得到电子结构,包括能带结构、X射线吸收谱等.其中能带结构间接跃迁能隙为2.12?eV,价带的较高态宽度与X射线衍射谱(XPS)实验值完全一致.     

Heusler合金M2CoA(M=Mn,Ti;A=Al,Si)的第一性原理

采用基于密度泛函理论(DFT)的第一性原理计算方法,研究了M₂CoA型Heusler合金Mn₂CoAl、Mn₂CoSi、Ti₂CoAl和Ti₂CoSi的电子结构和磁学性质。发现Heusler合金Mn₂CoAl是亚铁磁性自旋无带隙半导体,Mn₂CoSi与Ti₂CoAl是亚铁磁性自旋半金属,而Ti₂CoSi是铁磁性自旋半金属。它们的总自旋磁矩均为整数,符合Slater-Pauling规则。然后,在分析电子能带结构和态密度的基础上,探讨了自旋无带隙半导体与半金属性的根源。最后,声子谱和弹性常数计算结果表明所有M₂CoA型Heusler合金在晶格动力学和力学上均是稳定的。     

释放不同化学物质对电离层扰动的比较

在电离层F区释放氢（H₂）、水（H₂O）、二氧化碳（CO₂）、六氟化硫（SF₆）、三氟溴甲烷（CF₃Br）、羰基镍（Ni（CO）₄）可以损耗局域等离子体电子密度,形成电子空洞,电离层电子密度的改变主要取决于释放物质的气态分子与电离层之间的离子化学反应.在电离层人工主动扰动实验中,应根据发射成本和扰动效果对释放物质进行选择.通过热力学原理和有限元模拟方法计算比较了上述6种物质对电离层的扰动影响.计算结果表明,6种物质中水的气化率最低,约为19%,其余5种物质都在60%以上,选择密度小的物质,例如H₂和CO₂,可以有效降低发射成本.另外,扩散较慢且化学反应较快的物质,例如SF₆和Ni（CO）₄,能够使得电离层电子密度减少得更多,并且受扰动区域更广、持续时间更长.     

基于最大似然估计的远紫外遥感反演电离层电子密度算法

原子氧135.6 nm夜气辉主要由氧离子O+与电子的辐射复合反应生成,一些星载远紫外遥感观测任务证实135.6 nm夜气辉可用于反演电离层电子密度。针对远紫外临边遥感观测反演电离层电子密度,分析了135.6 nm夜气辉辐射强度与电子密度之间的非线型前向模型,基于离散反演理论设计了从夜间135.6 nm临边观测数据反演电子密度高度分布的反演算法,算法应用最大似然估计通过迭代求解电离层参数的最佳拟合值。通过仿真计算了TIMED卫星上全球紫外成像仪GUVI观测的反演结果,验证了本反演算法的可行性。对GUVI的实际观测数据进行反演,获得了电子密度高度分布。通过与GUVI数据的电离层参数对比分析得出,本文建立的反演模型使N_mF₂被高估,同时使h_mF₂被低估。对于不同的太阳活动强度,N_mF₂和 h_mF₂的系统误差分别在10%和5%以内,能较精确地获得电离层参数。精确获得电离层电子密度信息对于提高空间天气预报及电离层模型的修正具有重要意义。      

CeO2纳米粒子的自组装结构合成、表征及催化特性

利用微乳液方法(以AOT为表面活性剂)自组装合成了叶脉状结构的CeO₂(氧化铈)纳米粒子;使用X射线衍射仪(XRD)、透射电子显微镜(TEM)、括展X射线精细结构(EXAFS)对其进行了研究表征;并对其催化特性进行了测试. XRD结果表明CeO₂纳米粒子为立方面心结构;EXAFS结果表明与体相CeO₂微粒相比,Ce－O键长变长,Ce原子周围O原子配位数降低;催化特性研究结果表明,相对于体相材料,CeO₂纳米微粒的催化分解H₂O₂的活性大大提高.     

InSb光学带隙的掺杂调控研究

利用布里奇曼法进行了InAsSb半导体合金的生长,并对其结构、光学及电学特性进行了表征.研究发现,As替位掺杂造成X射线（111）衍射峰略微右移,同时其半高宽明显展宽.基于X射线衍射数据,利用Vegard定律计算出的As组分与能谱测量得到的结果基本吻合.此外,As的掺入使得材料背景载流子浓度略有上升.傅里叶变换红外光谱结果显示,As的替入使得材料带隙明显变小,拟合得到的光学带隙与通过Woolley-Warner经验公式得到的值定性一致.研究结果表明,As掺杂是减小InSb带隙,开拓其面向第二个大气窗口红外探测应用的有效途径.      

磁拓扑结构对环型离子推力器放电性能的影响

为得到环型离子推力器最佳磁拓扑结构以有效提高推力器放电效率、降低放电损耗,对不同类型磁拓扑结构下的放电通道气体放电过程进行研究。采用PIC MCC数值计算方法对等离子体产生及运输过程进行数值模拟,分析磁场分布对等离子体密度分布、电子损耗率及放电稳定性的影响,结合统计结果,得到推力器放电性能曲线,最后进行试验验证。研究结果表明,相较多极场结构,环尖场磁构型能更好地约束电子运动,大幅降低其在阳极壁面损耗率,增加电子与中性原子碰撞概率,显著提高放电效率、降低放电损耗。     

低纬100—200km间电子数密度的变化

利用光化平衡模式计算了低纬100—200km间白天电子数密度的变化。求得E-F₁谷区的谷深,谷宽、谷高的变化特征。获得如下结果:a.太阳活动明显影响电子数密度随高度及太阳天顶角的变化,发现太阳活动指数与电子数密度间不仅存在正相关,而且存在负相关;b.太阳活动明显影响E-F₁谷区的形态。在一定太阳活动条件下,对同一太阳赤纬和地理纬度,谷深、谷宽与太阳天顶角的关系难以用一简单函数来表示;c.太阳耀斑、地磁活动对该区电子密度有明显影响;d.在讨论100—200km间电子密度时不能忽略O+（2P）和NO的光电离率。      

非晶态Fe_1—xBx-Fe_(1-x)B_x合金的电子结构

以四面体Fe_4B为原子团,利用多重散射X_a自洽场的方法,对非晶态Fe_(1-x)B_x合金的电子结构进行了计算。分析、对比了原子团Fe_4和Fe_4B的能级分布、轨道等高线图和状态密度分布,讨论了B原子的加入对非晶态Fe_(1-x)B_x合金的电子结构的影响。     

N_2O/C_3H_8点火器初步实验

为了研究氧化亚氮与丙烷的点火特性,首次提出了N2O/C3H8火炬式点火方案,设计、加工了点火器,并组建了点火实验系统,在不同的流量和余氧系数下进行了点火实验.结果表明:点火方案可行,喷嘴设计合理,雾化效果和余氧系数是决定点火器能否点燃的关键,余氧系数在0.222~0.321内点火器能可靠地被重复点燃并形成稳定的点火火炬.实验为N2O/C3H8点火器的进一步研究提供了参考,并为以后实现该点火器对发动机的成功点火奠定了基础.     

基于场理论的“嫦娥4号”着陆区亮温时空分布特征研究

“嫦娥4号”（Chang’e-4）将首次实现在月球背面软着陆,而着陆区初步定为月球背面南极–艾肯（South Pole-Aitken,SPA）盆地内的冯·卡门（Von Kármán）撞击坑。利用“嫦娥”微波辐射计穿透性强的特点,针对微波辐射亮温缺乏场分析的问题,从场观点出发利用SVD方法分析冯·卡门撞击坑的亮温时空分布特征。结果表明冯·卡门撞击坑的3 GHz昼夜亮温场和37 GHz昼夜亮温场之间存在显著的耦合模态,同时在撞击坑内的亮温变化趋势相对一致;FeO+TiO₂（FTA）含量高的区域其相关性较高,也是亮温变化的关键区域,但是其等值线密度和FTA含量没有明显相关关系,主要和月表粗糙度相关。最后通过分析冯·卡门撞击坑的亮温时空分布特征综合地形特征、地层单元和物质化学成分等因素,为Chang’e-4着陆区的选择提供了参考。     

Comparison of the CHAMP radio occultation data with the Canadian advanced digital ionosonde in the Polar Regions

In this paper we present the results of the comparison of the retrieved electron density profiles of the Ionospheric Radio Occultation (IRO) experiment on board CHAMP (CHAllenging Minisatellite Payload), with the ground ionosonde profiles for the Polar Regions. IRO retrieved electron density profiles from CHAMP are compared with Canadian Advanced Digital Ionosonde (CADI) measurements at two vertical sounding stations well within the Polar Cap, Eureka (geog. 80°13′ N; 86°11′ W) and Resolute Bay (geog. 74°41′ N; 94°54′ W). We compared the ionospheric parameters such as the peak electron density of the F-layer (NmF₂) and the peak height of the F-layer (h_mF₂) for a 3-year period, 2004–2006. CHAMP derived NmF₂ shows reasonable agreement with the ionosonde retrieved NmF₂ for both the stations (0.76 and 0.71 correlation coefficient, for Eureka and Resolute Bay, respectively) whereas the h_mF₂ agreement is not that acceptable (0.25 and 0.37 correlation coefficient, respectively). The h_mF₂ from vertical sounding showed less spread than the CHAMP h_mF₂.     

Cr对ZrO2/Ni热障涂层界面结合的影响

热障涂层广泛用于航空、航天领域,涂层与基体的界面结合强弱是决定涂层寿命的一个关键因素.为了提高其使用寿命,必须要求涂层与基体的界面有较好的结合.利用密度泛函理论框架下的第一性原理离散变分(DV)方法研究了ZrO₂Ni热障涂层界面的能量学和电子结构,讨论了替位型掺杂的Cr在ZrO₂Ni热障涂层界面中的作用.结果表明:Cr容易偏聚于界面处(偏聚能达6.03eV),Cr使得体系结合能增加,体系更稳定,有利于界面的结合;界面处原子电荷占据数和电荷密度计算表明:加入Cr后跨界面方向的电荷密度增加,同时也使得界面内电荷密度增加,这有利于跨界面方向的以及沿界面方向的成键,从而加强了涂层与基体材料的结合.     

Time dependent charging of layer clouds in the global electric circuit

There is much observational data consistent with the hypothesis that the ionosphere-earth current density (J_z) in the global electric circuit, which is modulated by both solar activity and thunderstorm activity, affects atmospheric dynamics and cloud cover. One candidate mechanism involves J_z causing the accumulation of space charge on droplets and aerosol particles, that affects the rate of scavenging of the latter, notably those of Cloud Condensation Nuclei (CCN) and Ice Forming Nuclei (IFN) (  and ). Space charge is the difference, per unit volume, between total positive and total negative electrical charge that is on droplets, aerosol particles (including the CCN and IFN) and air ions. The cumulative effects of the scavenging in stratiform clouds and aerosol layers in an air mass over the lifetime of the aerosol particles of 1–10 days affects the concentration and size distribution of the CCN, so that in subsequent episodes of cloud formation (including deep convective clouds) there can be effects on droplet size distribution, coagulation, precipitation processes, and even storm dynamics.     

Nightglow studies with the world's largest optical telescope

By making use of 0.02-nm-resolution sky spectra from the HIRES echelle spectrograph at the W.M. Keck(I) observatory on Mauna Kea, HI, obtained during normal astronomical observations, we have shown that 650–870 nm emission from the vibrationally-excited levels of the O₂(b¹Σ⁺_g) state is a significant component of the terrestrial nightglow, with a total average intensity from levels v = 1–15 of approximately 150 R. The b¹Σ⁺_g state vibrational distribution is bimodal, with peaks at v = 3, 4 and v = 12, and a deep minimum at v = 8 containing only ∼5% of the v = 3 population. The b-X 0-0 band (the Franhofer A-band) is discernible via isotopic emission, with an intensity comparable to that of the strongest of the new b-X bands. There are indications that the vibrationally-excited b¹Σ⁺_g state emissions correlate temporally with the OH Meinel band emission, and satellite measurements appear to show that the relatively strong emission from the O₂(b-X) 4-3 band originates at an alitutde near 87 km, i.e. in the OH region.In an 8-minute observation on 20 Nov 1999, the Keck telescope was pointed at Venus, and the first high-resolution nightglow spectrum was recorded in the visible spectral region. The oxygen green line was revealed, with an intensity near 150 R, approximately the same as in the terrestrial atmosphere. The only previous observation, from the Venera 9/10 orbiters, did not detect this emission.     

Positive ion composition and electron density in a combined auroral and NLC event

The positive ion composition and electron density were measured in the lower ionosphere above Kiruna in salvo A of CAMP (Cold Arctic Mesopause Project). The CAMP/P (S37/P) payload carrying a magnetic ion spectrometer, positive ion and electron probes, and propagation experiments was launched on 3 August 1982 2332 UT during extended Noctilucent Clouds (NLC) and auroral activities over Kiruna. The measured electron density was 5×10³cm^?3 at 80 km and 2.5×10⁵cm^?3 at 90 km. The increase of ion and electron densities in the D- and E-region during twilight was caused by precipitating auroral particles. The height distribution of the positive ions measured by the mass spectrometer in the mass range 19–280 amu is different from a winter flight with similar auroral conditions. Below 85.5 km proton hydrates H⁺(H₂O)₃ ? H⁺(H₂O)₈ were the dominant ions. The heaviest proton hydrates H⁺(H₂O)₇ and H⁺(H₂O)₈ were most abundant at 82–85.5 km, the altitude of visible NLC. Above 85.5 km O₂⁺ and NO⁺ became dominant. A small metal ion layer was observed between 90.5–93 km with a maximum ion density of 10% of the total positive ion density at 91 km altitude. The metal ion density disappeared within about a km below 90.5 km.     

On the electrodynamics of counter stream in pulsar’s inner annular cap region

The electric properties of pulsar’s inner annular gap are explored in this paper. Under two main assumptions, (1) the pulsar is alive, (2) the total charge of pulsar should not vary with time, the condition for the acceleration of negative particle in the annular region is derived. The acceleration condition is j₋ ? 0.5j₊, i.e., the current carried by negative particles is greater than or equal to 0.5 times of the current carried by positive particles. This condition holds even when the backward flow of positive particles exists in the annular region. It is noted that the outflow of negative particles offers good opportunities to understand the current closure problem of pulsar as well as wide radiation beam of pulsar observed at high energy band.     

基于支板燃烧室的喷管化学非平衡效应

采用有限体积法全隐式格式和代用燃料C₁₂H₂₃的10组元13步化学反应Arrhenius有限速率模型研究煤油燃料超燃冲压发动机单边膨胀喷管(SERN, Single Expansion Ramp Nozzle)内的化学非平衡流动,通过建立支板燃烧室——喷管模型有效解决了单边膨胀喷管模型的"入口薄层"问题.计算结果表明,整个单边膨胀喷管内,流动呈现化学非平衡效应,喷管入口附近区域尤其显著;非平衡流动喷管性能明显高于冻结流动,随发动机当量混合比 ε增加,非平衡流动的喷管推力系数和升力系数相对冻结流动的百分比增量 δ不断升高,当 ε=0.8时,推力系数百分比增量 δ_CF达到9.41%,升力系数百分比增量 δ_CY达到16.39%,化学非平衡效应对煤油燃料超燃冲压发动机尾喷管性能的影响不可忽略.