固态金属中声子热传递的分子动力学模拟研究

固态金属中的热传递是声子和自由电子共同作用的结果。自由电子引起的热导率可以通过电导率,利用Wiedemann-Franz定律得到,声子引起的热导率目前仍然不能进行实验测量,只能借助其他方法来研究。本文采用非平衡分子动力学(NEMD)方法,用镶嵌原子方法(EAM)势能模型,模拟计算了不同厚度(1.760-10.56nm)金属镍薄膜中由于声子-声子作用引起的热导率。然后根据纳米厚度金属薄膜的热导率借助关联式推到宏观尺度下由于声子-声子作用引起的热导率。结果表明,对于纳米厚度金属薄膜,由于声子-声子作用引起的热导率比块体金属镍的热导率小一个数量级;薄膜厚度越小,声子-声子作用引起的热导率越小;对于块体金属镍,由于声子-声子作用引起的热导率约占其总热导率的33.0%左右。     

Temperature-Dependent Dynamic Properties of LixMn2O4 in Monte Carlo Simulations

Monte Carlo (MC) simulations are used to simulate the voltage profile and the ionic conductivity s of Li ions in LixMn2O4 and its dependence on the lithium concentration x. The open circuit potential shows clearly the two plateaus in the charge/discharge curve, which agrees well with the experimental results. The two plateaus become more and more steep when the temperature is increased. The simulated ionic conductivity shows an M-shaped curve in the plot of ionic conductivity cr versus x when the simulation temperature is low. Interestingly,the minimum valley, which lies at the middle single-phase area near x=0.5, disappears gradually when the temperature increases to 453K.     

Nano-tribological study on a super-hydrophobic film formed on rough aluminium substrates

A novel super-hydrophobic stearic acid (STA) film with a water contact angle of 166^o was prepared by chemical adsorption on aluminum wafer coated with polyethyleneimine (PEI) film. The micro-tribological behavior of the super-hydrophobic STA monolayer was compared with that of the polished and PEI-coated Al surfaces. The effect of relative humidity on the adhesion and friction was investigated as well. It was found that the STA monolayer showed decreased friction, while the adhesive force was greatly decreased by increasing the surface roughness of the Al wafer to reduce the contact area between the atomic force microscope (AFM) tip and the sample surface to be tested. Thus the friction and adhesion of the Al wafer was effectively decreased by generating the STA monolayer, which indicated that it could be feasible and rational to prepare a surface with good adhesion resistance and lubricity by properly controlling the surface morphology and the chemical composition. Both the adhesion and friction decreased as the relative humidity was lowered from 65% to 10%, though the decrease extent became insignificant for the STA monolayer. The project supported by the National Natural Science Foundation of China (50375151, 50323007, 10225209) and the Chinese Academy of Sciences (KJCX-SW-L2)     

Cr3+：MgAl2O4晶体EPR参量及其电子精细光谱的研究

考虑了SS(Spin-Spin)作用和SOO(Spin-Other-Orbit)作用，采用完全对角化方法，结合自旋Hamiltonian理论，研究了Cr³⁺∶MgAl₂O₄晶体EPR参量及其吸收光谱，理论与实验符合甚好. 在此基础上，进一步研究了⁴A₂(3d³)离子EPR参量的微观起源. 研究表明，EPR参量起源于四种微观机制：(1) SO(Spin-Orbit) 耦合机制；(2) SS耦合机制；(3)SOO耦合机制；(4) SO～SS～SOO总联合作用机制. 在这些机制中，SO机制是最主要的.     

高压增氧T′相R_2CuO_(4+δ)(R=Nd～Tm)低温磁性研究

T′相R2CuO4稀土铜氧化合物由于尺度效应而产生弱铁磁性行为已经被人们关注,报导了通过高温高氧压(6GPa,1000℃)合成稀土T′相R2CuO4(R=Nd,Sm,Eu,Gd,Tb,Dy,Ho,Er和Tm)化合物的结构和磁学性能。磁化率曲线显示,在低温下所有的高压增氧R2CuO4样品都出现新的低温弱铁磁性反常行为,转变温度在28K附近。新的低温弱铁磁性行为是由于CuO2面上微量氧空穴的掺入,使处于反铁磁有序CuO2面形成局域化的铁磁性团簇造成。实验证明新发现的低温弱铁磁性行为与尺度效应产生弱铁磁性行为属于完全不同的物理机制。结果还预示T′相R2CuO4稀土铜氧化合物很难通过空穴掺杂而实现超导。     

Yb:FAP和Yb:C_3S_2-FAP晶体光谱的温度特性和选择激发

报导了Yb :FAP和Yb :C3S2 _FAP晶体在不同温度下的吸收光谱和荧光光谱实验结果 ,研究发现由于电子_声子近共振耦合作用 ,Yb :FAP和Yb :C3S2 _FAP晶体均存在有明显的振动谱 ,Yb :FAP晶体的零声子线在低温下还劈裂为相差 10cm- 1 的两条线 .采用激光选择激发技术研究了Yb3 离子在FAP和C3S2 _FAP晶体中的格位特征 ,结果表明Yb3 离子在这两种基质中都只占据Ca(Ⅱ )格位 ,但由于CaF2 的挥发 ,导致了Ca(Ⅱ )格位的局部畸变 .     

记录媒体用薄膜材料及相关靶材的技术和发展

 信息化时代随着计算机技术的普及来到我们面前,其突出表现是信息总量和信息交换的剧增,因此,发展海量存储技术日趋重要。随着信息及计算机技术的不断发展,对其作为主要工具的记录媒体的需求越来越大,要求越来越高。记录媒体中大多数磁盘、磁光盘、光盘是以相关靶材磁控溅射而成的,因此,为满足信息记录媒体的高密度化、小型化和低价格化,需要对其相关靶材的成分、制造工艺、性能和溅射工艺做进一步研究。目前,随着新材料的开发和记录媒体的发展,磁光盘、光盘用靶材市场在不断增长。尤其近几年CD、VCD、DVD市场的迅速扩大,其相关靶材的前景也日益被看好。     

Synthesis of 5,6-Dihydro-OSW-1 and Its Antitumor Activities

5,6-Dihydro-OSW-1 (1) was synthesized following our previous procedure for the total synthesis of OSW-1. This compound demonstrated slightly stronger potency than that of OSW-1 against the growth of cancer cells.     

Microwave Synthesis, Characterization and DNA-binding Properties of a New Cobalt（ Ⅱ ） Complex with 2,6-Bis（benzimidazol-2-yl）pyridine

A new cobalt(Ⅱ) complex with tridentate ligand 2, 6-bis (benzimidazol-2-yl)pyridine has been synthesized by microwave irradiation method and characterized by elemental analysis,electrochemical and spectral methods. The binding of the complex with calf thymus DNA has also been investigated by absorption and fluorescence spectra.     

One-pot Synthesis of 2, 5-Disubstituted Oxazoles Using Poly[styrene（iodosodiacetate）]

2,5-Disubstituted oxazoles were prepared conveniently by treatment of aromatic α-methyl ketones and nitriles with poly[styrene(iodosodiacetate)] in one-pot process.