液态金属Ni3Al凝固过程中结构转变的分子动力学模拟

采用分子动力学模拟方法对液态Ni3Al凝固过程进行了研究,考察了不同冷却速度下液态Ni3Al结构变化特点,原子间相互作用势采用F－S多体势,结构分析采用键取向序和对分析技术,计算结果表明,冷却速度对液态Ni3Al结构转变有重要影响,给出了不同冷却速度下液态Ni3Al结构转变的微观信息。     

液态合金NiAl凝固过程中微观结构转变的分子动力学模拟

采用分子动力学模拟方法对液态NiAl凝固过程进行了研究 ,考察了不同冷却速度下液态NiAl结构变化特点 ,原子间相互作用势采用F S多体势 ,结构分析采用键取向序和对分析技术 .计算结果表明 ,冷却速度对液态NiAl结构转变有重要影响 ,在不同的冷却速度下 ,NiAl凝固过程出现了明显不同 ,冷速为 4× 10 13 和4× 10 12 K/s时 ,NiAl快速凝固为无序的非晶体结构 ;而在较慢的 8× 10 11K/s冷速下 ,NiAl凝固为晶态结构 .给出了不同冷却速度下液态NiAl结构转变的微观信息 .     

Ni_(50)Al_(50)合金的液固转变及晶体生长过程的分子动力学模拟

采用分子动力学模拟技术研究了液态Ni50 Al50 合金在不同冷速下的凝固特点 ,模拟采用EAM作用势 ,计算了不同温度 ,不同冷速下Ni50 Al50 的偶分布函数。结果表明EAM作用势能很好地描述液态Ni50 Al50 的无序结构 ,在快速凝固条件下 ,液态Ni50 Al50 形成非晶 ,当冷速较慢时 ,液态Ni50 Al50 形成晶体 ,分析了不同冷速下体系的相变热力学及相变动力学特点。最后采用液固两层构型法 ,清楚地观察到Ni50 Al50 晶体生长的全过程。     

Single domain generation in YBCO textured samples

This paper discusses the partial melting technique applied to texture cylindrical YBa₂Cu₃O_6+x samples with Y₂BaCuO₅ additions and the experimental procedures developed for obtaining large single domains. The thermal texturing methods produce liquid migration which hinders the stable and continuous solidification process. In the present work different methodologies for avoiding capillary liquid absorption are discussed. The mechanism of single domain selection is studied and an interpretation proposed explaining the oblique angle that the (001) plane of the single domain forms with the sample axis. This mechanism is also compatible with the shape of the recrystallization front shown by the samples studied. In order to impose axial orientation of the (001) crystallographic planes, solidification experiments with textured YBCO seeds are carried out.     

快凝过程中液态Cu64Zr36合金二十面体团簇遗传与演化跟踪

采用分子动力学方法模拟研究了液态Cu₆₄Zr₃₆合金在冷速50 K/ns下 的快速凝固过程, 并通过双体分布函数、Honeycutt-Andersen (H-A) 键型指数和团簇类型指数对其微结构演变特性进行了分析. 液态与快凝玻璃合金的主要原子组态都是二十面体(12 0 12 0)及其变形结构 (12 8/1551 2/1541 2/1431), 其中比例最高的是Cu芯Cu₈Zr₅基本原子团, 其次是Cu₇Zr₆和Cu₉Zr₄团簇; 并且由这些二十面体基本原子团铰链形成的中程序, 其尺寸分布在液相和固相中分别呈现出13, 19, 25,···和13, 19, 23, 25, 29, 37,···的幻数特征. 团簇的演化与跟踪分析发现: 没有任何团簇能从液态直接遗传到固态合金, 遗传的起始温度出现在T_m–T_g过冷液相区. 二十面体团簇的遗传主要以完全和直接遗传为主, 并且一个明显的增加发生在T_g附近. 在玻璃化转变温度T_g以下, (12 0 12 0) 二十面体比 (12 8/1551 2/1541 2/1431) 变形二十面体具有更高的结构遗传能力, 但仅有少部分在遗传过程中能保持化学成分的恒定. 通过部分遗传, 某些二十面体中程序甚至也能从过冷液体中被遗传到玻璃合金. 关键词： 快速凝固 分子动力学 二十面体团簇 遗传     

Vibrational spectroscopy and the intermolecular dynamics of condensed states VI. Temperature dependence of the intermolecular spectra for toluene,quinoline, and PCl3

The spectra have been examined for the polycrystalline and liquid states; the temperature ranges for orientation melting have been measured, as has the temperature range for the polymorphic transition in toluene. It is found that orientation ordering occurs in liquid quinoline near the usual melting point, and a short-range order structure is assumed. The behavior of toluene shows marked thermal hysteresis in the range from –50 to –150 ° C.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 69–72, February, 1972.     

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.     

Gruhn-Hess两体势修正模型向列相液晶微滴的Monte Carlo模拟

基于Gruhn-Hess两体势修正模型,用Monte Carlo方法模拟向列相液晶微滴.Gruhn-Hess两体势是空间各向异性的,修正模型的势参数依赖于液晶的弹性常数K₁₁、K₂₂、K₃₃及表面弹性常数K₁₃.假设向列相液晶微滴具有自由表面,在低温下计算分子二阶序参数和切向内禀强度在微滴内不同区域的变化,并与Gruhn-Hess两体势模型一作对比分析.结果表明:附加K₁₃项的修正模型在微滴表面产生内禀锚定,其大小决定了内禀易取向方向及内禀锚定强度的大小,且内禀强度的大小与K₃₃/K₁₁值有关;空间不完整的向列相液晶微滴由内层到外层有序度逐渐降低.     

Magnetic anisotropy manipulation and interfacial coupling in Sm3Fe5O12 films and CoFe/Sm3Fe5O12 heterostructures

The magnetic anisotropy manipulation in the Sm₃Fe₅O₁₂ (SmIG) films and its effect on the interfacial spin coupling in the CoFe/SmIG heterostructures were studied carefully. By switching the orientation of the Gd₃Ga₅O₁₂ substrates from (111) to (001), the magnetic anisotropy of obtained SmIG films shifts from in-plane to out-of-plane. Similar results can also be obtained in the films on Gd₃Sc₂Ga₃O₁₂ substrates, which identifies the universality of such orientation-induced magnetic anisotropy switching. Additionally, the interfacial spin coupling and magnetic anisotropy switching effect on the spin wave in CoFe/SmIG magnetic heterojunctions have also been explored by utilizing the time-resolved magneto-optical Kerr effect technique. It is intriguing to find that both the frequency and effective damping factor of spin precession in CoFe/SmIG heterojunctions can be manipulated by the magnetic anisotropy switching of SmIG films. These findings not only provide a route for the perpendicular magnetic anisotropy acquisition but also give a further path for spin manipulation in magnetic films and heterojunctions.     

基于修正的Gruhn-Hess两体势模型研究弯曲形变向列相液晶盒

使用修正的Gruhn-Hess空间各向异性两体势模型研究弯曲形变向列相液晶盒.为了易与弹性理论的结果进行比较,做单一弹性常数近似.在理想有序条件下,对模型进行连续化处理,截断到形变的二阶项,给出的自由能密度公式与含k₁₃项的弹性理论公式一致.使用模型直接研究强锚泊弯曲形变向列相盒,没有出现弹性理论给出的边界处不连续.通过Monte Carlo模拟研究发现,两体势中的k₁₃项将加剧弯曲盒中间层的涨落.     

苄基保护甘露糖羧酸酯的NMR研究

应用NMR技术研究了1-0-(3,5-二硝基苯甲酰基)-2、3、4、6-四-0-苄基-D-吡喃甘露糖的α、β异构体的构型和糖环上碳氢归属情况,总结了苄基保护甘露糖羧酸酯构型的确证方法及影响糖环上碳氢化学位移的一些规律;并对其它13种四苄基甘露糖羧酸酯的NMR谱进行了研究,提供了这些化合物的¹³C和¹H NMR数据.     

Improved initial epitaxial growth of superconducting YBa2Cu3O7 thin films on Y–ZrO2 substrates with a La1.85Sr0.15CuO4 buffer layer

Epitaxial thin films of YBa₂Cu₃O₇ (YBCO) have been deposited on Y–ZrO₂ (YSZ) substrates by means of the pulse laser deposition technique. It has been found that the initial epitaxy of YBCO thin films grown on YSZ can be significantly improved by using La_1.85Sr_0.15CuO₄ (LSCO) as a buffer layer. X-ray diffraction measurements show that the epitaxial YBCO films have single in-plane orientation with YBCO [100]LSCO [100] and LSCO [100]YSZ [110]. The real-time resistance measurements reveal that with LSCO buffer layers the initial formation of the YBCO ultra-thin films changes from the island growth to the layer-by-layer growth.     

Surface and flexoelectric polarization in a nematic liquid crystal 5CB

The temperature dependence of the surface polarization has been measured for both the planar and homeotropic orientation of a nematic liquid crystal at a solid substrate. A conventional liquid crystal 5CB, pure and doped with an azo-dye, was used in cells with controlled asymmetry for light absorption. The measurements have been made by a pyroelectric technique using short pulses of a YAG laser to create a temperature increment. The latter, in turn, was measured independently by a novel time-resolved “optical thermometer” technique monitoring temperature-dependent birefringence by a He- Ne laser beam. In accordance with the symmetry of the order parameter, the surface polarization has different sign for the two orientations, its magnitude ranges from -4 to +2pC/m. The same technique has been used for the measurement of the flexoelectric polarization in hybrid cells. The sum of the flexoelectric coefficients is e ₁ + e ₃ = - 13pC/m at 25°C. Received 28 February 2000 and Received in final form 5 September 2000     

Measurement of nonlinear refraction of dyes doped liquid crystal using moiré deflectometry

Recently the nonlinear effects of the azo-dye doped liquid crystals have attracted much interest. In this paper the nonlinear refractive indices, n₂, of two dyes (Sudan Black B, Sudan III) doped nematic liquid crystal were measured at low laser powers using moiré deflectometry technique. The results show when a nonlinear sample is placed in moiré deflectometry setup, the moiré fringe patterns will rotate around the beam center because of self-focusing effect in the sample. By measuring this rotation, the magnitude and the sign of nonlinear refractive index were calculated. The n₂ values for Sudan black B is larger than Sudan III, because of some differences in molecular structure and molecular polarization.     

快速测量扭曲向列相液晶盒盒厚

提出了一种利用圆偏光仪测量扭曲向列相液晶盒盒厚的新方法,即:圆偏光仪组成为两端是一对起偏器和检偏器,中间放置一对四分之一波片.起偏器和检偏器平行或垂直放置,其中一个四分之一波片的快轴和起偏器透光轴成45°,另一个四分之一波片的快轴和起偏器透光轴成－45°.液晶盒样品直接插入到两四分之一波片中间,无需调整方向.不同于旋转液晶盒或偏振片寻找输出光强最大值或最小值的方法,圆偏光仪测量盒厚不需要旋转任何光学元件或液晶盒观测输出光强的变化,只需要观测检偏器在平行和垂直方向的两个强度值,能够实现快速测量,简洁而且有效.     

Medium-range structural order in liquid Ni20Al80 alloy: Experimental and molecular dynamics studies

In this Letter, structural properties of liquid Ni₂₀Al₈₀ have been studied through molecular dynamics (MD) simulations, and results agree well with X-ray experiments. The prepeak in the structure factor manifests the existence of medium-range structural order (MRSO) in liquid Ni₂₀Al₈₀. Analyses in MRSO reveal the dominance of ideal icosahedra and defective icosahedra which, furthermore, form clusters and share common atoms.     

Applications of a photoion-photoion-coincidence technique to the study of photon-stimulated ion-desorption process following K-shell excitation

We have investigated the photon-stimulated ion-desorption from deuterated formic acid (DCOOD) monolayer chemisorbed on Si(100) crystal by applying a photoion-photoion-coincidence technique. The true-coincidence yields of an ion pair C⁺---D⁺ are given in the photon energy range (275–400 eV) above the C 1s absorption edge. The partial ion yields and Auger electron yields re presented for comparison. It was found that the multielectron (shake-off) excitation promotes the multiple bond-breaking of the adsorbate and the ion pair C⁺–D⁺ desorption events.     

Pressure effect on the structural transition of liquid Au

We present a molecular dynamics simulation within the framework of empirical tight-binding potential on the liquid structure of Au under different pressures during the rapid cooling process. The pair correlation function (PCF) and the pair analysis (PA) technique are used to reveal the structural characteristics of liquid Au under normal and high pressures. The split of the second peak of g(r) is associated with the glass transition at the cooling rate of 2.06×10¹³ K/s under different pressures. The nearest distance is shortened under high pressures. High-pressure is in favor of FCC-type and BCC-type atomic clusters. The number of icosahedral structures increases in the high temperature region as pressure increase, while high-pressure is not preferable for icosahedra at low temperature. With the increase of the pressure, the possibility that the system forms crystalline structure is enhanced. The influence of a higher pressure on the microstructure of liquid metal is much clearer than that of a lower pressure.     

ON THE SUPERCONDUCTING MECHANISM OF K3C60 AND Ba1-xKxBiO3

A superconducting mechanism for K₃C₆₀ and Ba_1-xK_xBiO₃ has been suggested. This is the combining picture of the Cooper pair and the Ogg pair. Numerical calculations within the framework of this picture have been done for K₃C₆₀ and Ba_1-xK_xBiO₃, and the overall consistency with the experimental data of superconducting properties is good.     

电磁悬浮条件下液态Fe_(50)Cu_(50)合金的对流和凝固规律研究

基于轴对称电磁悬浮模型,理论计算了二元Fe_(50)Cu_(50)合金熔体内部的磁感应强度和感应电流,分析了其时均洛伦兹力分布特征,进一步耦合Navier-Stokes方程组计算求解了合金熔体内部流场分布规律.计算结果表明,电磁悬浮状态下合金内部流场呈现环形管状分布,并且电流强度、电流频率或合金过冷度的增加,均会导致熔体内部流动速率峰值减小,平均流动速率增大,并使流动速率大于100 mm·s~(-1)区域显著增大.通过与静态凝固实验对比发现,电磁悬浮条件下熔体中强制对流使得合金内部富Fe和富Cu区的相界面呈波浪状起伏形貌,并且富Cu相颗粒在熔体上部分出现的概率增加.