First-principles investigation on diffusion behaviours of H isotopes: From W(110) surface into bulk and in bulk W

The diffusion behaviours of hydrogen (H), deuterium (D), and tritium (T) from W(110) surface into bulk and in bulk W are investigated using a first-principles calculations combined with simplified models. The diffusion energy barrier is shown to be 1.87 eV from W(110) surface to the subsurface, along with a much reduced barrier of 0.06 eV for the reverse diffusion process. After H enters into the bulk, its diffusion energy barrier with quantum correction is 0.19 eV. In terms of the diffusion theory presented by Wert and Zener, the diffusion pre-exponential factor of H is calculated to be 1.57×10^-7 m²·s^-1, and it is quantitatively in agreement with experimental value of 4.1×10^-7 m²·s^-1. Subsequently, according to mass dependence (√1/m ) of H isotope effect, the diffusion pre-exponential factors of D and T are estimated to be 1.11×10^-7 m²·s^-1 and 0.91×10^-7 m²·s^-1, respectively.     

单层二硫化钼多相性质及相变的第一性原理研究

本文基于密度泛函的第一性原理,并引入范德瓦耳斯力修正,研究了单层二硫化钼2H,1T,ZT三种相的电学性质及相变原理.首先通过结构弛豫确定了三种相的几何结构,能带和态密度计算证实1T相具有金属性质,ZT相具有半导体性质,带隙为0.01 eV.然后结合变形势理论计算了2H和ZT相的迁移率,ZT相的迁移率高达104cm~2·V~(-1)·s~(-1),进一步拓展了单层二硫化钼的应用范围.最后通过对比三种相吸附锂原子结合能,计算2H-1T相变能量曲线,解释了引起二硫化钼相变的原因.本文的研究结果将对单层二硫化钼实验制备表征以及相关光电器件性能分析提供重要参考.     

微波场对(Ba,Sr)3MgSi2O8：Eu2+,Mn2+荧光粉中Mn2+ 660 nm红光能量传递的影响

研究了2.45 GHz微波灼烧(Ba,Sr)₃MgSi₂O₈：Eu²⁺,Mn²⁺荧光粉的非热效应对Mn²⁺离子660 nm红光发射强度的影响。在相同的加热温度条件下,增加微波场的输出功率,微波非热效应导致Eu²⁺离子蓝光的跃迁概率增加,Eu²⁺通过(Ba,Sr)₃MgSi₂O₈基质晶格把能量传递给Mn²⁺,进而使Mn²⁺的跃迁概率增加,导致红光发射增强。提出了一种微波场非热效应对能量传递影响的新观点,认为在微波加热过程中强微波磁场可能会对像Mn²⁺这样具有顺磁性的激活剂离子的能级结构和能量传递性质产生干扰作用。     

第一性原理计算研究金属Nb和间隙氢原子的相互作用

应用第一性原理计算方法, 研究了H在金属Nb体心立方晶格中的间隙占位情况, 并讨论了占位能和间隙大小的关系. 分析了H在间隙位和Nb金属晶格的相互作用, 并讨论了相互作用对电子结构的影响. 结果表明: 除了间隙大小直接影响溶解能的大小之外, H的1s电子和Nb的3d电子有比较强的成键作用, 也是导致H在Nb晶格中溶解能较低的一个重要原因. 估算了500 ℃ 下H在Nb晶格中的扩散系数大约为7.8× 10^-9 m²/s, 和实验结果基本符合.     

畸形钙钛矿DyMnO3电子结构与光学性质的第一性原理研究

基于密度泛函理论的广义梯度近似对畸形钙钛矿DyMnO₃的基态电子结构及光学性质进行计算和分析.结果表明优化的晶体结构参数与实验结果相符合,DyMnO₃具有非间接带隙大小为0.91 eV的能带结构,结合态密度分析了各元素价电子态的分布.计算分析包括介电常数,吸收系数,反射率等光学性质.     

Cathode spot energy transfer simulated by a focused laser beam

Minimum conditions for the formation of surface craters by laser irradiation were studied experimentally and theoretically for various metals. The critical power density for crater formation within 20 ns was about 10¹¹ W/m². It is therefore concluded that crater formation by ion bombardment requires an ion current density on the order of 10¹⁰ A/m²     

Surface tension and density measurements for indium and uranium using a sessile-drop apparatus with glow discharge cleaning

The sessile-drop method is used to measure the surface tension and density of liquid indium and uranium under high vacuum. Measurements are made over the temperature range 156–500°C for In and at the melting point for U. Surface oxides are efficiently removed with a glow discharge system. Drop profiles are captured by photograph and processed using nonlinear regression to yield the surface tension and density. In this regression procedure, normal distances from calculated profiles to data points are minimized. For indium, the density and surface tension measurements yield _mp = 7.05 × 10³kg/m³, d/dT = −0.776 kg/m³·°C, and γ_mp = 0.568 N/m, dγ/dT = −9.45 × 10⁻⁵ N/m·°C. The results for uranium at the melting point are _mp = 17.47 × 10³ kg/m³ and γ_mp = 1.653 N/m.     

纯相稀土硫化物红色发光材料的高温微波合成及其光谱性质

采用工业频率为2.45 GHz的高温微波法制备了纯基质相的CaS∶Eu2+红色发光材料,激发波段为410~580 nm,发射峰值波长为654 nm。在微波输入功率为1.0~1.1 k W的条件下,可以获得纯基质相CaS∶Eu2+发光材料;在1.2~1.3 k W功率范围,获得的样品中含有Ca O杂质相,且颗粒团聚严重。其中,1.1 k W制备的CaS∶Eu2+样品相纯度最高,发光性能最优。微波功率的变化本质上揭示了固体颗粒的介电损耗因子及其加热特性的变化,体系涉及的非平衡反应机制促使了纯基质相的形成,并影响材料晶相结构、粒径、形貌和发光性能。结果显示,高温微波制备技术通过控制输入功率及其物料的介电损耗性质,能够获得纯基质相并且颗粒小、团聚少的荧光粉。     

Ion-induced secondary electron and negative ion emission from Mo/O

Absolute yields of secondary electrons and negative ions resulting from collisions of Na⁺ with Mo(100) and a polycrystalline molybdenum surface have been measured as a function of the oxygen coverage of the surface for impact energies below 500 eV. The sputtered negative ions have been identified with mass spectroscopy, and O⁻ is found to be the dominant sputtered negative ion for the surfaces at all oxygen coverages and impact energies. Both the electron and O⁻ yields have an impact energy threshold at about 50 eV and exhibit a strong dependence on oxygen coverage. The kinetic energy distributions of the secondary electrons and sputtered O⁻ were determined as functions of the oxygen coverage and impact energy. The distributions for O⁻ are characterized by a narrow low-energy peak (at 1–2 eV) followed by a low-level high-energy tail. The secondary electrons have a narrow (FWHM 1–2 eV) kinetic energy distribution, centered approximately at 1–2 eV. The shapes of the distributions and their most probable energies are essentially invariant with impact energy, oxygen coverage and the nature of the Mo surface. The emission is explained and analyzed in terms of a simple model which involves a collision-induced electronic excitation of the MoO⁻ surface state. The decay of this excited state leads to the production of both secondary electrons and O⁻ with energy distributions and yields comparable to those observed.     

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The molecular dynamics simulation of interaction between CH⁺ with various energy and fusion material tungsten is conducted. The simulated results show that in the incident process, the sputtering rates of C and H atoms change suddenly at the different exposure doses when the incident energy is 50, 100 and 150eV respectively, a few of W atoms are sputtered in the interaction process, but the sputtering rate is less than 0.24%. When the exposure dose is about 3.92×10¹⁶cm⁻², the incident energy is 50eV, a hydrocarbon firm without W atom is formed on the sample surface bombarded by the ions. A mixed film of W, C and H is formed at the other energy. The deposited rates of C and H atom first decrease then increase with the incident energy increament, the minimum deposited rats appear at 250 and 200eV respectively. The density profiles of C, H atoms, C−H, C−C, W−C bonds in the sample after bombardment move towards the inside of sample, and the C sp³ dominated the sample.     

Ab-initio calculation of the electronic structure and energetics of the unreconstructed Au(001) surface

The electronic structure, surface and relaxation energies, and the electric field gradient for the unreconstructed Au(001) surface were calculated by means of the ab-initio all-electron full-potential linearized augmented plane wave slab method. The valence states were calculated within the standard semi-relativistic approach whereas the core states are treated in a fully relativistic way. The Au(001) surface was modelled by free slabs of 5, 7, and 9 layers. From the 9-layer calculation a work function of 5.39 eV was obtained. For the surface energy a value of 1.30 J/m² for the unrelaxed geometry was derived from the total energies of the 7- and the 9-layer slabs. From total energy minimization of the 7-layer slab, a negative, inward relaxation of −2.6% and a relaxation energy of 14.3 × 10⁻³ J/m² were derived. To discuss a mechanism of reconstruction, particular surface states were analyzed in detail in terms of the band structure, layer-dependent density of states and the charge density distribution. Differences of surface and central-layer charge densities show a gain of charge in z-direction localised below and also, to a smaller extent, above the surface atoms. We find a very small gain of delocalised charge in the surface plane between the nearest neighbour positions at the expense of more localised s-d hybridised states. The electric field gradient component Φ_zz was obtained in a two energy window calculation for which the Au5p states were also treated as band states. The resulting Φ_zz values are −16.50 × 10¹⁷ V/cm² surface layer, and −3.3 × 10¹⁷ V/cm² for the subsurface layer.     

Li+离子掺杂对红色发光材料Y2(W,Mo)O6:Eu3+发光性能的影响

采用高温固相法制备了荧光粉Y2-x(W,Mo)O6:Eu3+,xLi+,利用X射线衍射仪和电子扫描显微镜对样品的结构和形貌进行了表征,并利用荧光光谱法分析了样品的光谱特性.首先在Y2WO6中掺入少量的Mo6+离子,掺入Mo6+后增加了原Y2WO6:Eu3+的激发光谱在近紫外光区的吸收,扩展了激发光谱的谱宽,但却使Y2W...     

过渡区p型氢化硅氧薄膜结构和光电特性的研究

采用射频等离子体增强化学气相沉积技术,利用二氧化碳(CO_2)、氢气(H_2)、硅烷(SiH_4)和乙硼烷(B_2H_6)作为气源,制备出一系列p型氢化硅氧薄膜.利用拉曼光谱、傅里叶变换红外光谱和暗电导测试,研究了不同二氧化碳流量对薄膜材料结构和光电特性的影响,获得了从纳米晶相向非晶相转变的过渡区P层.研究表明:随着二氧化碳流量从0增加到1.2 cm~3·min~(-1),拉曼光谱的峰值位置从520 cm~(-1)逐渐移至480 cm~(-1).材料红外光谱表明,随着二氧化碳流量的增加,薄膜中的氧含量逐渐增加,氢键配置逐渐由硅单氢键转换为硅双氢键.P层SiO:H薄膜电导率从3S/cm降为8.3×10~(-6)S/cm.所有p型SiO:H薄膜的光学带隙(Eopt)都在1.82—2.13 eV之间变化.在不加背反射电极的条件下,利用从纳米晶相向非晶相转变的过渡区P层作为电池的窗口层,且在P层和I层之间插入一定厚度的缓冲层,制备出效率为8.27%的非晶硅薄膜电池.     

Chemical effects of Ne bombardment on the MoS2(0001) surface studied by high-resolution photoelectron spectroscopy

The effect of 1 keV Ne⁺ bombardment on the clean MoS₂(0001)-1 × 1 surface with fluences between 4 × 10¹⁴ and 4 × 10¹⁶ Ne⁺/cm² was studied using high-resolution photoelectron spectroscopy excited with synchrotron radiation. Spectra of the Mo 3d and S 2p core levels were measured with photon energies that ensured that the kinetic energy of the photoelectrons was the same, resulting in the same depth being probed for both core levels. For lower fluences (i.e., 2 × 10¹⁵ Ne⁺/cm²), S vacancy defect formation occurs in the MoS₂ lattice, with the concurrent formation of a small amount (< 10%) of dispersed elemental molybdenum [Mo(0)]. For fluences greater than l × 10¹⁶ Ne⁺/cm², the Mo(0) is the predominant species in the surface region, while the remaining species consist of amorphous MoS_2−x and polysulfide species. Valence band spectra taken with photon energies of 152 and 225 eV were consistent with the core level results. The movement of the valence band maximum toward the Fermi level indicated the formation of a metallic surface region. Annealing the sample to temperatures up to 1000 K resulted in the formation of metallic Mo coexisting, in approximately equal amounts, with reformed MoS₂ in a surface with no long-range order as determined by LEED. Finally, a qualitative depth distribution of the chemical species present after Ne⁺ bombardment was determined by varying the photon energies used for the core level spectra. The results indicate that the preferential sputtering of sulfur over molybdenum occurs predominantly through a mechanism involving chemical bonding effects, specifically, through the preferential emission of polysulfide ions over other species in the bombarded region.     

Ripening of subsurface amorphous C clusters formed by low energy He ion bombardment of graphite

Surfaces of highly oriented pyrolytic graphite (HOPG) were bombarded with 100 eV and 500 eV He ions at ion doses of a few 10¹⁵ cm² and temperatures ranging from 300 K to 800 K. AFM images were recorded to investigate the topography of the surfaces after ion bombardment. Supplementary electron energy loss (EEL) and thermal desorption (TD) spectra were measured to determine the C sp² fraction of the bombarded surfaces and the amount of trapped He. The temperature at which He ion bombardment was performed had a drastic effect on the surface structure and topography of the targets on the angstrom-scale and micrometer-scale as well. At 300 K, limited defect atom transport revealed an amorphous but relatively flat HOPG surface. Bombardment at 400 K leads to a granular structure of small protrusions in micrometer-scale AFM images, however, without crystalline order on the surface. The protrusions are due to the formation of subsurface clusters of carbon formed by atoms displaced by ion irradiation. Towards higher temperatures during bombardment the clusters agglomerate and cause the surface layers to bend upwards in dome-like shapes. Simultaneously, the microscopic order of the graphite lattice recovers. At 800 K large areas of the top layer retain their order during bombardment, however, a small number of domes indicate that there still exist some subsurface C clusters. The cluster–cluster distance deduced from the dome distribution indicates that the clusters grow through a ripening process. Annealing of graphite at high temperatures subsequent to ion bombardment at low temperatures is much less effective for recovering the surface crystallinity than ion bombardment at high temperature.     

合金渗碳体稳定性研究

依据固体与分子经验电子理论,建立“实际晶胞模型”,采用统计法计算合金元素M（Cr、V、W、Mo、Mn）取代渗碳体（θ-Fe₃C）不同位置和数目的Fe¹、Fe²后的价电子结构.定义稳定性因子P并讨论分析不同位置、数目和类型的Fe原子被M取代后,P的变化规律.结果表明：晶格电子密度、原子键对称性和键能,对稳定性有重要影响;M取代Fe²比取代Fe¹稳定,Cr、Mo、W、V成对取代2、3或6、7位置的2个Fe²最稳定;合金渗碳体的稳定性按W、Cr、V、Mo、Mn的顺序递减.     

Ion and electron energies in gated field emitter failures

In previous work (1992), the authors studied the characteristics of gated field emitter failures and developed a theory to explain failure initiation. During a failure, the voltage between the emitter tip and gate (spaced 1 μm apart) was found to drop from -140 V to ≈-10 V. The current density was found to be ~10¹² A/m² during the failure, and plumes of ions and electrons were injected into vacuum. The ratio of ion current to electron current was found to be 10%. Those results indicated that the failures were similar to cathodic vacuum arcs. In the present study the energies of the ions and electrons are measured using a retarding potential energy analyzer. The results show that there are ions with energies as high as 80 eV and electrons with energies of 6 eV. The high-energy ions confirm that emitter failures are cathodic vacuum arcs     

晶格振动的超快光谱调控

采用飞秒激光抽运脉冲激发了Bi_2Te_3薄膜频率为1.856 THz的声子相干振动,并用探测光测量得到了其阻尼振动信号.结合Raman光谱,确定该振动为A~1_(1g)对称振动模式的相干光学声子.为了实现该模式振动的调控,在抽运光路上安装了脉冲整形器,进而控制生成具有不同时间间隔和能量比的两束脉冲激光.研究表明,当两束脉冲的间隔时间为相干光学声子振动半周期的奇数倍时,调整两束脉冲的能量比值,可以实现A~1_(1g)模式振动的完全消除.继而将两束脉冲的能量比值保持不变,得到了振幅随间隔时间的变化曲线,与理论分析符合.结果进一步证实了用超快光谱调控特定晶格振动的可行性,从而为研究材料内部超快能量传递过程提供了有效手段.     

空间用GaInP/GaAs/In0.3Ga0.7 As(1 eV)倒装三结太阳电池研制

采用阶变缓冲层技术 (step-graded) 外延生长了具有更优带隙组合的倒装GaInP/GaAs/In_0.3Ga_0.7As(1.0 eV) 三结太阳电池材料, TEM和HRXRD测试表明晶格失配度为2%的In_0.3Ga_0.7As 底电池具有较低的穿透位错密度和较高的晶体质量, 达到太阳电池的制备要求. 通过键合、剥离等工艺制备了太阳电池芯片. 面积为 10.922 cm² 的太阳电池芯片在空间光谱条件下转换效率达到32.64% (AM0, 25 ℃), 比传统晶格匹配的 GaInP/GaAs/Ge(0.67 eV) 三结太阳电池的转换效率提高3个百分点. 关键词： 太阳电池 三结 倒装结构     

The anode surface temperature of CuCr contacts at the limit ofcurrent interruption

This paper estimates anode surface temperature at the current interruption limit by measuring the melting time of a contact material after current interruption and simulating the anode surface temperature. As a result, the minimum anode surface temperature of CuCr(50/50) contact material was about 1750 K. We also calculated the metal vapor density between electrodes with a simplified model. The calculation results showed that the critical vapor density was about 3×10²⁰ atoms/m³. This vapor density is equivalent to the averaged pressure of 8 Pa, which is close to the value of the Paschen minimum