Liquid–liquid phase transition and anomalous diffusion in simulated liquid GeO2

We perform molecular dynamics (MD) simulation of diffusion in liquid GeO₂ at the temperatures ranged from 3000 to 5000 K and densities ranged from 3.65 to 7.90 g/cm³. Simulations were done in a model containing 3000 particles with the new interatomic potentials for liquid and amorphous GeO₂, which have weak Coulomb interaction and Morse-type short-range interaction. We found a liquid–liquid phase transition in simulated liquid GeO₂ from a tetrahedral to an octahedral network structure upon compression. Moreover, such phase transition accompanied with an anomalous diffusion of particles in liquid GeO₂ that the diffusion constant of both Ge and O particles strongly increases with increasing density (e.g. with increasing pressure) and it shows a maximum at the density around 4.95 g/cm³. The possible relation between anomalous diffusion of particles and structural phase transition in the system has been discussed.     

Performance at 10–50 K of Bi-2212/Ag multilayer tape fabricated by using pre-annealing and intermediate rolling process

High-transport critical current density (J_c-oxide)>500 kA/cm² at 4.2 K, 10 T can be obtained for Bi-2212/Ag tapes fabricated by using pre-annealing and intermediate rolling (PAIR) and melt-solidification process. In this paper, we report high-temperature properties of PAIR-processed Bi-2212/Ag multilayer tape in order to show their potential for practical applications operated at cryocooling temperatures. Magnetic field dependence and angular dependence of critical current (I_c) are investigated at temperatures ranging 10–50 K by using helium gas cooling and liquid neon. Field-temperature curves for I_c=0.2 and 2.0 A are also determined in order to show the approximation of the irreversible field. High-temperature performance of the tape is attractive to consider future applications. For example, the best sample carries I_c=267 A (engineering-J_c=303 A/mm², J_c-oxide=151 kA/cm²) and 92 A (104 A/mm², 52 kA/cm²) at 27.1 K (in liquid neon), in magnetic fields (parallel to the tape surface) of 2 and 10 T, respectively. Engineering-J_c of 100 A/mm² is obtained even in the perpendicular field of 0.5 T at 27.1 K.     

激光分离卵磷脂混合物的实验研究

对于沸点相近并且分子自由程相差不大的物质,常规分离方法难以实现有效的分离,激光分离有效地弥补了常规分离方法的不足.用脉冲CO2激光器和连续CO2激光器对大豆卵磷脂混合物进行了激光分离实验,用高效液相色谱对激光辐照前后的样品进行了分析.经192.31 W/cm2的脉冲CO2激光辐照,卵磷脂的质量分数相对提高了26.7%,...     

氘、氦及其混合物状态方程第一原理研究

利用量子分子动力学方法对氘、氦及其混合物的状态方程进行了研究. 计算了氦在密度0.32-5 g/cm³, 温度1000-50000 K范围内的状态方程, 并与化学模型的结果进行了比较; 同时计算了冲击Hugoniot曲线, 与气炮实验的结果符合得很好. 通过计算对分布函数及态密度, 探讨了氦在高温高压下发生金属-绝缘体转变的机理. 计算了氘在密度0.19-0.84 g/cm³, 温度20-50000 K范围内的状态方程; 并计算了理论Hugoniot状态, 由于没有考虑原子的零点运动, 在低温区, 理论结果比实验值小. 对氘氦混合物的状态方程进行了研究, 计算了温度和密度区间为100-50000 K, 0.19-0.84 g/cm³, 不同混合度下的293个状态点的状态方程. 对线性混合近似进行了考查, 结果表明线性混合近似是一个粗略的近似.     

单晶CeB_6发射性能及磁电阻各向异性研究

采用X射线劳厄定向法对单晶CeB_6的(110),(111),(210)和(310)晶面进行了定向.系统研究了不同晶面热发射性能及磁场对电阻率的影响规律.结果表明,当阴极温度为1873 K时(110),(111),(210)和(310)晶面最大发射电流密度分别为38.4,11.54,50.4和20.8 A/cm~2,表现出了发射性能的"各向异性".RichardsonDushman公式计算逸出功结果表明,上述晶面中(210)晶面具有最低的逸出功,为2.4 eV.从实际应用来看,该晶面有望替代商业化的钨灯丝成为新一代的场发射阴极材料.磁电阻率测量结果显示,当晶体从[001]方向旋转至[011]方向时电阻率从73μ?·cm变化至69μ?·cm,表明电阻率在磁场中沿不同方向同样具有"各向异性"的特点.     

Molecular Dynamics Simulations of Liquid Phosphorus at High Temperature and Pressure

By performing ab initio molecular dynamics simulations, we have investigated the microstructure, dynamical and electronic properties of liquid phosphorus （P） under high temperature and pressure. In our simulations, the calculated coordination number （CN） changes discontinuously with density, and seems to increase rapidly after liquid P is compressed to 2.5 g/cm3. Under compression, liquid P shows the first-order liquid-liquid phase transition from the molecular liquid composed of the tetrahedral P4 molecules to complex polymeric form with three-dimensional network structure, accompanied by the nonmetal to metal transition of the electronic structure. The order parameters Q6 and Q4 are sensitive to the microstructural change of liquid P. By calculating diffusion coefficients, we show the dynamical anomaly of liquid P by compression. At lower temperatures, a maximum exists at the diffusion coefficients as a function of density; at higher temperatures, the anomalous behavior is weakened. The excess entropy shows the same phenomena as the diffusion coefficients. By analysis of the angle distribution functions and angular limited triplet correlation functions, we can clearly find that the Peierls distortion in polymeric form of liquid P is reduced by further compression.     

LEED studies of the adsorption of CO2 on thin epitaxial NaCl(100) films

The adsorption of CO₂ on the NaCl(100) surface was studied with a high-resolution LEED-system. Measurements without charging up at low electron energies and without damage by the e-beam could be performed by using ultrathin epitaxial films on a conducting Ge(100) substrate. The adsorption behavior was recorded as a function of time and pressure at constant substrate temperatures of 78 and 83 K and CO₂ partial pressures from 4 × 10⁻⁸−2 × 10⁻³ Pa. The adsorption system shows a first-order two-dimensional phase transition to a (2 × 1) superstructure including glide planes (herringbone-like structure) at p = 7.2 × 10⁻⁸Pa (T = 78 K). The condensation of the CO₂ solid is starting at p = 1.5 × 10⁻⁴ Pa (T = 78 K). The LEED-pattern shows in this c(2 × 2) superstructure, which corresponds to the pyrite-like structure of the CO₂ solid. Both observed superstructures are commensurable with the NaCl(100) surface. Observation of island growth shows that the domains of the (2 × 1) superstructures have already at coverage of 5% of a monolayer an average lateral size of at least 200 A.     

Simulations of the effects of density and temperature profile on SMBI penetration depth based on the HL-2A tokamak configuration

Using the trans-neut module of the BOUT++ code, we study how the fueling penetration depth of supersonic molecular beam injection(SMBI) is affected by plasma density and temperature profiles. The plasma densities and temperatures in L-mode are initialized to be a set of linear profiles with different core plasma densities and temperatures. The plasma profiles are relaxed to a set of steady states with different core plasma densities or temperatures. For a fixed gradient, the steady profiles are characterized by the core plasma density and temperature. The SMBI is investigated based on the final steady profiles with different core plasma densities or temperatures. The simulated results suggest that the SMB injection will be blocked by dense core plasma and high-temperature plasma. Once the core plasma density is set to be N_(i0)= 1.4N_0(N_0= 1 × 10~(19)m~(-3)) it produces a deeper penetration depth. When N_(i0) is increased from 1.4N_0 to 3.9N_0 at intervals of 0.8N_0, keeping a constant core temperature of T_(e0)= 725 eV at the radial position of ψ = 0.65, the penetration depth gradually decreases. Meanwhile, when the density is fixed at N_(i0)= 1.4N_0 and the core plasma temperature T_(e0) is set to 365 eV,the penetration depth increases. The penetration depth decreases as T_(e0) is increased from 365 eV to 2759 eV. Sufficiently large N_(i0) or T_(e0) causes most of the injected molecules to stay in the scrape-off-layer(SOL) region, lowering the fueling efficiency.     

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.     

Powder x-ray diffraction and Rietveld analysis of (C_2H_5NH_3)_2CuCl_4

Structural properties of the organic-inorganic hybrid(C_2H_5NH_3)_2CuCl_4 have been investigated by means of x-ray powder diffraction and Rietveld analysis. A structural phase transition from Pbca to Aba2 occurs at T_4= 240 K, which results in a paraelectric–ferroelectric phase transition. The release of the Jahn–Teller distortion with increasing temperature toward T_4 is revealed by the structural analysis.     

GMAW电弧等离子体平衡成分计算及其在光谱学中的应用

计算了常压下3 000～25 000 K范围内熔化极气体保护焊(GMAW)保护气体Ar,CO₂,82%Ar-18%CO₂及其与Fe蒸汽的混合物的平衡成分。上述气体被看作一种Ar-CO₂-Fe等离子体,等离子体中的39种粒子被分为5种主元粒子和34种非主元粒子。根据化学方程,非主元粒子由主元粒子表示以减少未知数的个数和求解量,再利用牛顿迭代法对平衡方程进行求解,最终实现了成分求解。计算结果表明,Ar气随着温度升高依次发生一次电离和二次电离,CO₂气体除了在高温时发生原子电离外,在低温时(T<8 000 K)还存在CO₂,O₂,CO等分子的解离,82%Ar-18%CO₂混合气则既有解离又有电离。Fe的加入会增加等离子体的电子密度,特别是在15 000 K以下。等离子体成分的确定为GMAW电弧等离子体辐射属性计算以及电弧中Fe蒸汽浓度的光谱测定奠定了基础。     

N_2-H_2容性耦合等离子体电非对称效应的particle-in-cell/Monte Carlo模拟

H_2-N_2混合气体电容性耦合射频放电在有机低介电系数材料刻蚀中具潜在研究意义.采用paxticle-incell/Monte Carlo模型模拟了双频(13.56 MHz/27.12 MHz)电压源分别接在结构对称的两个电极上的H_2-N_2容性耦合等离子体特征,研究了其电非对称效应.模拟结果表明,通过调节两谐波间的相位角θ,可以改变其电场、等离子体密度、离子流密度的轴向分布及离子轰击电极的能量分布.当相位角θ为0°时,低频电极(晶片)附近主要离子(H_3~+)的密度最小,离子(H_3~+,H_2~+,H~+)轰击低频电极的流密度及平均能量最高;当θ从0°变化90°时,低频电极的自偏压从-103V到106V近似线性增加,轰击电极的离子流密度变化约±18%,H~+离子轰击低频电极的最大能量约减小2.5倍,轰击电极的平均能量约变化2倍,表明氢离子能量和离子流几乎能独立控制.     

The adsorption of oxygen on Pd1/W(110)

The behavior of oxygen on Pd₁/W(110) has been investigated from 25 to 200 K by thermal desorption, UPS, XPS, and work function measurements. At 25 K only dioxygen species are present. A weakly bound O₂layer, containing O₂/Pd = 0.31 or 4.4 × 10¹⁴ O₂ molecules/cm² is desorbed at 35 K, leaving a coverage of O₂/Pd = 0.35 or 5 × 10¹⁴ O₂ molecules/cm². Heating to 200 K results in desorption of molecular O₂ as well as conversion to O, with O/Pd = 0.3. The molecular states, except the very weakly bound one, have high dipole moments with electron transfer to O₂, and thus correspond to Superoxide and peroxide species. These have UPS spectra quite different from physisorbed O₂. At 90 K adsorption is still mostly molecular with a sticking coefficient s near unity. At 200 K, adsorption is atomic with an initial s₀ = 0.8. This must be contrasted with Cu₁/W(110) where s₀ is unity even at 300 K. The difference can be explained by the much better size match of Pd and W, than Cu and W which makes it easier for Cu to take up momentum of impinging O₂ molecules.

The behavior of oxygen on Pd₁/W(110) is very similar to that on bulk Pd(111), suggesting that for oxygen the former surface resembles bulk Pd. This is not so for CO adsorption which is much weaker on Pd₁/W(110) than on bulk Pd. The reasons for this difference are not presently understood.     

High critical current density YBa2Cu3O7−δ tapes prepared by the surface-oxidation epitaxy method

YBa₂Cu₃O_7−δ (YBCO) films with high critical current density (J_c) were successfully fabricated on nickel tapes buffered with epitaxial NiO. NiO was prepared on the textured nickel tape by the surface-oxidation epitaxy (SOE) method. We have reported so far a critical temperature (T_c) of 87 K and J_c=4–6×10⁴ A/cm² (77 K, 0 T) for the YBCO films on NiO/Ni tapes. To enhance the superconducting properties of the YBCO films on the SOE-grown NiO, depositions of thin oxide cap layers such as YSZ, CeO₂, and MgO on NiO were investigated. These oxide cap layers were epitaxially grown on NiO and provided the template for the epitaxial growth of YBCO films. Substantially improved data of T_c=88 K and J_c=3×10⁵ A/cm² (77 K, 0 T) and 1×10⁴ A/cm² (77 K, Hc, 4 T) were obtained for YBCO film on NiO, by using a MgO cap layer with a thickness of 50 nm. The method described in this paper is a simple way to produce long YBCO tape conductors with high-J_c values.     

Composite protonic solid electrolytes in the CsHSO4-SiO2 system

Transport, thermal and structural properties of the composite solid electrolytes (1 −x)CsHSO₄---xSiO₂ (where x = 0–0.8) were investigated. The composites were prepared by mechanical mixing of components followed by heating at temperatures near CsHSO₄ melting point (483 K). The dependence of low temperature phase conductivity on x has a maximum with a value 2.5 orders of magnitude higher than that of pure CsHSO₄ and conductivity is governed by protons. Heterogeneous doping is shown to change markedly the thermodynamic parameters of the ionic component. The phase transition temperature CsHSO₄ in the composites decreases from 414 to 350 K with the increase of the content of heterogeneous additive SiO₂ from 0 to 0.7. As x raises CsHSO₄ the amorphization takes place and the relative change of ionic conductivity at phase transition diminishes, the phase transition becomes diffusive and disappears for the 0.2CsHSO₄---0.8SiO₂ composite.     

Effects of oxygen flow rate on the properties of HfO2 layers grown by metalorganic molecular beam epitaxy

The investigations on the properties of HfO₂ dielectric layers grown by metalorganic molecular beam epitaxy were performed. Hafnium-tetra-tert-butoxide, Hf(C₄H₉O)₄ was used as a Hf precursor and pure oxygen was introduced to form an oxide layer. The grown film was characterized by X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), high-resolution transmission electron microscopy (HRTEM), and capacitance–voltage (C–V) and current–voltage (I–V) analyses. As an experimental variable, the O₂ flow rate was changed from 2 to 8 sccm while the other experimental conditions were fixed. The XPS spectra of Hf 4f and O 1s shifted to the higher binding energy due to the charge transfer effect and the density of trapped charges in the interfacial layer was increased as the oxygen flow rate increased. The observed microstructure indicated the HfO₂ layer was polycrystalline, and the monoclinic phases are the dominant crystal structure. From the C–V analyses, k = 14–16 and EOT = 44–52 were obtained, and the current densities of (3.2–3.3) × 10⁻³ A/cm² were measured at −1.5 V gate voltage from the I–V analyses.     

K2NiF4型Sr2CrO4的磁电性质研究

以SrO和CrO₂为原料, 在高温高压的条件下直接反应生成纯相的K₂NiF₄结构的Sr₂CrO₄多晶样品. 结构用粉末X射线衍射及GSAS精修表征. 磁化率测试显示样品存在一个弱的反铁磁相变, 奈尔温度为T_N=95 K. 在奈尔温度以上, 磁化率随温度的变化遵循居里-外斯定律. 对样品进行了电阻测试, 结果显示了样品的绝缘特性.     

Density and local order dependence of the dynamical features of water pentamers: an instantaneous normal mode investigation

We analyse liquid configurations of simulated water using the instantaneous normal mode approach along three isotherms (T=260, 300, 350 K), with densities ranging from 0.90 to 1.15 g/cm³. We focus our attention to clusters of five hydrogen-bonded molecules and project their instantaneous motion on some a priori modes related to the tetrahedral symmetry of these pentamers. We discuss the dependence of the resulting dynamical features on the density and the structural order set up by the presence of hydrogen bonding.     

First-principles study of electronic structure and magnetic properties of Sr3Fe2O5 oxide

We investigate the electronic structure and magnetic properties of layered compound Sr₃Fe₂O₅ based on first-principles calculations in the framework of density functional theory with GGA+U method. Under high pressure, the ladder-type layered structure of Sr₃Fe₂O₅ is transformed into the infinite layered structure accompanied by a transition from G-type anti-ferromagnetic (AFM) insulator to ferromagnetic (FM) metal and a spin transition from S=2 to S=1. We reproduce these transformations in our calculations and give a clear physical interpretation.     

1.5μm处CO2与CO高温线强的实验分析与理论计算

本文在采用乘积近似方法计算二氧化碳、一氧化碳分子总的配分函数(其中分子的振动配分函数采用谐振子近似, 转动配分函数采用非刚性转子模型, 并考虑了离心扭曲修正)的基础上, 利用所得配分函数和振动跃迁矩平方的实验值以及Herman-Wallis系数, 计算了1.5 μm 附近二氧化碳30012–00001跃迁带和一氧化碳3–0跃迁带在300–6000 K温度范围内部分温度下的吸收线强; 为验证计算方法和结果的准确性, 在基于可调谐二极管激光吸收光谱技术搭建的高温测量系统中, 对300–800 K温度范围内部分谱线线强进行了测量, 并把计算结果、测量结果及HITRAN数据库中对应数据进行了对比, 发现相对偏差小于3%, 证明了本方法的有效性, 同时计算及测量所得高温线强数据可对HITRAN数据库进行有效的校正和补充.