金属氢化物力学性能的第一性原理研究

采用第一性原理方法详细研究了氟化钙结构的多种金属氢化物MH₂ (M= La, Nd, Gd, Tb, Y, Dy, Ho, Er, Lu, Sc, Ti, Zr, Hf)的力学性质(弹性常数、体弹模量、剪切模量、杨氏模量).计算结果表明, MH₂ (M= La, Nd, Gd, Tb, Y, Dy, Ho, Er, Lu, Sc)在低温下具有稳定的氟化钙结构,其抵抗体积形变, 切应变和拉伸(或压缩)形变的能力从LaH₂, NdH₂, GdH₂, TbH₂, YH₂, DyH₂, HoH₂, ErH₂, LuH₂到ScH₂逐次递增, 而MH₂ (M= Ti, Zr, Hf)在低温下的氟化钙结构不稳定.通过对两种稳定的氢化物(TbH₂, ErH₂) 和两种不稳定的氢化物(TiH₂, HfH₂)的电子态密度以及差分电荷密度进行对比, 发现它们的稳定性与金属和氢之间的相互作用有密切关系.     

裂纹或气泡对熔石英损伤修复坑场调制的近场模拟

建立了含有裂纹或气泡的高斯型修复坑的3维模型, 用3维时域有限差分方法研究了熔石英后表面该类缺陷对355 nm入射激光的近场调制. 研究表明, 裂纹的调制明显大于气泡或者高斯坑本身, 因此为了抑制修复元件的初始损伤, 应尽量避免任何未修复的裂纹存在, 尤其是与入射光呈夹角约25°的裂纹, 同时应避免尺寸大于5 λ 的气泡存在. 当裂纹或气泡位于近表面层3 λ 以内且靠近修复坑环边缘时, 对场的调制最明显. 随着侧移的增加, 近表面区缺陷诱导场叠加, 强点总数涨落较大且易形成极大峰值, 特别是含有裂纹的情形; 远表面区强点总数逐渐增大并趋于稳定. 随着嵌深的增加, 强点的数目大体呈减弱趋势, 当嵌深大于3 λ 时, 逐渐趋于平缓振荡. 如果裂纹或气泡位于坑点正下方几个波长内, 激光辐照下其效果相当于延长了高斯坑的深度.     

Z箍缩Al等离子体发射谱的非局域平衡模拟

采用FAC (flexible atomic code)程序, 在细致能级层次计算等离子体原子结构参数和等离子体中各种原子物理过程的基础上, 建立了等离子体中各种能级布居的速率方程, 其中考虑了等离子体中各种原子物理过程的影响. 通过求解基于细致能级的速率方程, 计算了Z箍缩产生的Al等离子体辐射的细致能谱结构, 对实验谱进行了辨认和归类, 并对实验测量谱的成分做了简单分析. 关键词： Z箍缩 细致能级 非局域热动平衡 速率方程     

树叶状纳米银的电化学制备及表面拉曼增强效应

采用电化学沉积法,以柠檬酸钠为配位剂和稳定剂,在FTO导电玻璃上成功合成树枝状,球状和树叶状纳米银.利用冷场发射扫描电镜,X射线衍射仪和能谱仪对纳米银进行分析和表征.研究了柠檬酸钠和沉积电压对纳米银形貌和尺寸的影响.以罗丹明B为探针,进一步研究了不同形状纳米银的表面增强拉曼效应.实验结果表明,当沉积电压为0.5V,柠檬酸钠浓度为0.001 mol/L,沉积时间为1800 s合成的树叶状纳米银具有良好的SERS效应,可探测罗丹明B分子的特征结构.该合成方法简单,方便,快速,合成的银纳米基底有望用于环境监测和材料结构分析等领域.     

国际环境公约稳定性的重复博弈分析

国际环境公约的有效性包括减排有效性与社会福利有效性两个方面,强调一个有效的国际环境公约在减排的前提下提高社会福利的功能。然而,基于Carraro & Siniscalco 1993和Hoel 1992的同时博弈模型,本文发现全合作是有效的却是不稳定的。将他们的模型拓展为无限期的重复博弈后,发现基于远期收益考虑的情况之下,一个全合作的国际环境公约是可以被子博弈完美均衡所支持的。另外,在证明中,本文也给出了折现因子的下界。     

Rear-surface light intensification caused by Hertzian-conical crack in 355-nm silica optics

Theoretical studies show that the Hertzian-conical crack can be considered to be composed of double cone faces for simplification. In the present study, the three-dimensional finite-difference time-domain method is employed to quantify the electric-field distribution within the subsurface in the presence of such a defect under the normal incidence irradiation. Both impurities (inside the crack) and the chemical etching have been investigated. The results show that the maximum electric field amplitude |E| _max is 9.57374 V/m when the relative dielectric constant of transparent impurity equals 8.5. And the near-field modulation will be improved if the crack filled with remainder polishing powders or water vapor/drops. Meanwhile, the laser-induced initial damage is moving to the glass-air surface. In the etched section, the magnitude of intensification is strongly dependent on the inclination angle θ. There will be a highest modulation when θ is around π /6, and the maximum value of |E| _max is 18.57314 V/m. When θ ranges from π /8 to π /4, the light intensity enhancement factor can easily be larger than 100, and the modulation follows a decreasing trend. On the other hand, the modulation curves become smooth when θ > π /4 or θ < π /8.     

Numerical simulation of the modulation to incident laser by the repaired damage site in a fused silica subsurface

One of the main factors of laser induced damage is the modulation to incident laser which is caused by the defect in the subsurface of the fused silica.In this work,the repaired damage site irradiated by CO 2 laser is simplified to a Gaussian rotation according to the corresponding experimental results.Then,the three-dimensional finite-difference time-domain method is employed to simulate the electric field intensity distribution in the vicinity of this kind of defect in fused silica front subsurface.The simulated results show that the modulation is notable,the E max is about 2.6 times the irradiated electric field intensity in the fused silica with the damage site (the width is 1.5 μm and depth is 2.3 μm) though the damage site is repaired by CO 2 laser.The phenomenon and the theoretical result of the annular laser enhancement existed on the rear surface are first verified effectively,which agrees well with the corresponding experimental results.The relations between the maximal electric field intensity in fused silica with defect depth and width are given respectively.Meanwhile,the corresponding physical mechanism is analysed theoretically in detail.     

Optical and magnetic properties of nitrogen ion implanted MgO single crystal

The microstructure,optical property and magnetism of nitrogen ion implanted single MgO crystals are studied. A parallel investigation is also performed in an iron ion implanted single MgO sample as a reference. Large structural,optical and magnetic differences are obtained between the nitrogen and iron implanted samples. Room temperature ferromagnetism with a fairly large coercivity field of 300 Oe (1Oe=79.5775 A/m),a remanence of 38% and a slightly changed optical absorption is obtained in the sample implanted using nitrogen with a dose of 1×1018 ions/cm2 . Tran- sition metal contamination and defects induced magnetism can be excluded when compared with those of the iron ion implanted sample,and the nitrogen doping is considered to be the main origin of ferromagnetism.     

A Continuous-Wave Ho:YAlO3 Laser with Output 8.5W Pumped by a 1.91μm Laser at Room Temperature

A cw high efficient Ho:YAlO₃ laser pumped by 1.91μm diode-pumped Tm:YLF laser at room temperature is realized. The maximum output power reaches 8.5W when the incident pump power is 15.6W. The slope efficiency is 63.7%, and the Tm:YLF to Ho:YAP optical conversion efficiency is 54.5%. The laser wavelength is 2118.3nm when the transmission of output coupler is 30%. The beam quality factor is M²~1.39 measured by the traveling knife-edge method.     

新基激复合物探针检测指定序列DNA

研究目的是拓展基激复合物荧光探针方法在检测指定序列DNA中的应用。实验选择细胞色素P450 CYP2C9基因中容易发生突变的包含24个碱基的基因片段作为靶点DNA,选择两个分开的与靶点碱基相对应的包含12碱基的寡核苷酸作为探针,将荧光集团连接到探针末端3′或5′磷酸基上形成荧光探针,两个荧光探针与靶点DNA杂交后自动装备基激复合物荧光系统,实验考察芘的新衍生物与不同荧光团配对、荧光团连接不同位置、不同激发波长对基激复合物形成及发射光谱的影响,芘的新衍生物探针形成的基激复合物在505 nm的特征发射光谱最强,伴随着单体荧光的猝灭和大约120～130 nm的Stokes位移,大大减少了DNA检测过程中的背景干扰,灵敏度高,而且这对荧光物质形成的基激复合物对所处的空间位置及微环境非常敏感,可尝试用于基因遗传多态性的识别。