硼化铝团簇Al-B_n(n=2～9)的密度泛函理论研究

基于密度泛函理论(Density Functional Theory,DFT),对中性硼化铝团簇AlBn(n=2～9)的几何结构、稳定性以及红外振动光谱进行了理论研究,讨论了他们的不同点及AlB4、AlB5、AlB6和AlB7的基态构型和相对稳定性.对于中性AlBn(n=2～9)基态构型,对比讨论了其失去[AlBn+(n=2～9)]和得到[AlBn-(n=2～9)]一个电子后化学键强度的变化、掺入铝原子的影响以及团簇几何结构的演化.计算结果表明:虽然掺入Al之后,团簇的稳定性差异变小,但是硼团簇和硼化铝团簇都趋向于形成平面、准平面结构以获得更大的稳定性;硼团簇的构型对硼化铝团簇的结构和稳定性起着决定性的作用;AlB3、AlB5和AlB8更稳定;红外光谱的振动模式倾向于B原子和对称性优先的趋势.     

PTFE/Al含能复合物的本构关系

室温下,利用万能材料试验机和分离式霍普金森压杆获得了PTFE/Al含能复合物在应变率10-3~103s-1范围内的压缩应力应变曲线。通过对不同应变率下力学性能的分析,初步建立了材料基于Johnson-Cook塑性模型的压缩本构方程,考虑了材料的应变硬化效应和应变率效应。利用该方程进行的PTFE/Al弹丸侵彻钢靶板的数值模拟结果与实际情况较符合,验证了该方程的可靠性和合理性,对PTFE/Al材料的实际应用也具有一定的指导作用。     

PTFE/Al含能复合物的本构关系

室温下,利用万能材料试验机和分离式霍普金森压杆获得了PTFE/Al含能复合物在应变率10-3 ~103s-1范围内的压缩应力应变曲线。通过对不同应变率下力学性能的分析,初步建立了材料基于Johnson- Cook塑性模型的压缩本构方程,考虑了材料的应变硬化效应和应变率效应。利用该方程进行的PTFE/Al弹 丸侵彻钢靶板的数值模拟结果与实际情况较符合,验证了该方程的可靠性和合理性,对PTFE/Al材料的实 际应用也具有一定的指导作用。     

电化学原位同步辐射技术在锂离子电池电极材料研究中的应用

同步辐射光源及其相关的谱学技术因其亮度高、单色性好及能量可调等突出特点,为锂离子电池材料组成-结构-性能关系的解析,尤其是其充放电循环过程的电化学反应机理、电极老化及失效的原位、实时动态研究提供了强有力的分析手段. 本文主要结合本课题组的研究工作,并综述同步辐射的电化学原位技术在锂离子电池及其相关材料研究的应用. 重点总结、分析及评述电化学原位XRD及XAFS等技术在电池充放电循环过程中结构演化、离子荷电态及反应动力学过程.     

基于RMF理论对超重核结构和合成以及滴线外核的研究

总结和回顾了超重核结构和反应研究的历史和现状,利用形变约束的相对论平均场理论系统计算了实验观测到的Z=102—112号元素的能量随形变的变化,得到了这些核素的基态和鞍点性质,利用Strutinsky壳修正方法研究了壳效应对这些核素的影响.利用所得到的结构信息,计算了相应的冷熔合反应的截面,给出了与实验相仿的结果,得到Z=118号元素的合成截面为23pb,比宏观模型的结果小20倍.讨论了相关物理量对反应截面的影响.同时,还给出了相对论连续谱Hartree Bogoliubov(RCHB)理论对滴线外核1800Sn的描述. The studieson structure and reaction for superheavy elements are reviewed. Based on constrained relativistic mean field(CRMF) theory, binding energiesof elements from Z=102 to Z=112, which can be measured experimentally, as a function of deformation arecalculated, and the properties of equilibrium and saddle point of these nuclides are obtained. Using the single particle levels based on CRMF, the shell effects are obtained with Structinsky method. The cross sections of the cold fusion are est...     

近红外光谱检测技术及其在林业中的应用

近红外光谱是20 世纪80 年代以来发展最快、最引人注目的光谱分析技术。文章介绍了近红外光谱技术的发展历程和在国外的应用概况,重点列举了近红外光谱在林业中的成功应用实例。资料表明, 近红外光谱以其快速、无损伤、操作简单、稳定性好、效率高等特点,在国外的水果品质检测、木材性质检测和林业育种中的应用已成为一个活跃的研究领域。而近红外光谱技术在我国林业上的研究和应用则刚刚起步,因此本文对国内外利用近红外光谱技术在林业上的应用作一综述,并对近红外检测技术在林业上的应用进行了展望,以推动近红外光谱技术在我国林业科技和生产中的应用。     

Generation of 10fs Ti:sapphire laser at repetition rate of 525MHz and measurement of carrier-envelope phase frequency

This paper presents a Kerr-lens mode-locked Ti:sapphire laser at the repetition rate of 525 MHz, stable laser pulse as short as 10 fs with average output power of 480 mW is obtained. By injecting the pulse into photonics crystal fibre, octave-spanning spectrum covered from 500 to 1050 nm is generated, carrier-envelope phase frequency with signal-to-noise ratio of 31dB is measured, which paves the way for the generation of a compact frequency comb.     

Efficient frequency upshift of 10fs laser pulsespropagating in a 5-cm length birefringent photonic crystal fibre

This paper reports that a 5-cm length birefringent photonic crystal fibre is used to tune the output frequency of unamplified 10-fs Ti:sapphire pulses. The zero dispersion of the fibre is at 823~nm and 800~nm for slow and fast fundamental modes, respectively. It is demonstrated that efficient upshift of the output frequency can be achieved when the pumped radiation is polarized along the slow axis of the fibre. When the average input power reaches 320~mW, about 60% of the output energy is located in one peak at 600~nm and is accompanied by depletion of the pulse inside the anomalous dispersion region.     

MnPd合金相变，弹性和热力学性质的第一性原理研究

运用基于密度泛函理论第一性原理方法研究了MnPd从立方顺磁到四方反铁磁的相变以及其弹性性质和热力学性质等．结果表明：MnPd合金顺磁立方B2结构在施加了四方应变后，结构不稳定，会发生结构相变形成四方顺磁结构．四方顺磁相弹性稳定，然而在考虑了磁性后，反铁磁四方相比四方顺磁相能量更低，而且弹性和动力学都稳定，说明反铁磁四方相是MnPd的低温结构．从而得出MnPd合金的相变路径为两步：先发生结构相变从顺磁B2立方结构转变为顺磁四方相，再由磁性诱发相变形成反铁磁四方结构．通过准谐近似得到了摩尔比热容，德拜温度等热力学性质．     

Correlation mechanism between force chains and friction mechanism during powder compaction

The relation between friction mechanism and force chains characteristics has not yet been fully studied in the powder metallurgy research area.In this work,a uniaxial compression discrete element model is established based on the compaction process of ferrous powder.Furthermore,the correlation mechanism between force chains and the friction mechanism during powder compaction is investigated.The simulation results reveal a strong correlation between the variation of the friction coefficient and the evolution of force chains.During the powder compaction,the friction coefficient would eventually tend to be stable,a feature which is also closely related to the slip ratio between particles.The side wall friction and the friction between particles would have an important effect on the direction of force chain growth in about one-third of the area near the side wall.The research results provide theoretical guidance for improving the densification process of the powder according to the force chain and friction.