Atomic-scale simulation of nano-grains:structure and diffusion properties

Nanograins are characterized by a typical grain size from lto 100 nm.Mclecular dynamics aimubations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm.We study the influence of grain size on structure and diffusion properties of the nanograins.The results reveal that as the grain size is reduced,the fraction of grain surface increases significantly,and the surface width is approximately constant；the diffusicn coefficlent is increased sharply,and the relation of the diffusion coefficient and the grain size is close to exponential relation below 10nm.     

蓝宝石R面上ZnO薄膜的NH3掺杂研究

以NH₃为掺杂源,利用金属有机化学气相沉积(MOCVD)系统在蓝宝石R面上生长出掺氮ZnO薄膜。通过XRD,SEM测量优化了其生长参数,在610℃和在80sccm的NH₃流量下生长出了〈1120〉单一取向的ZnO薄膜。经Hall电阻率测量,得知该薄膜呈现弱p型或高电阻率,并对其光电子能谱进行了研究。     

纳米Zr-V-O粉末的XRD及TG-DSC研究

利用机械合金化制备纳米Zr-V粉末，对制备过程的材料进行物相分析和热分析试验。初始粉末Zr（150μm）和V（150μm）元素粉末（纯度99．15％）按原子比1：2或1：1进行混合后在氩气气氛中放入SimoloyerCMol—2球磨仓中，按几种不同的试验条件进行球磨。同时在997K和1047K下热处理40min和1h，并对热处理前后的粉末进行了物相和TG-DSC实验分析。     

Raman properties embeddedof GaSb nanoparticlesin SiO2 films

The Raman shifts of nanocrystalline GaSb excited by an Ar^ ion laser at wavelengths 514.5, 496.5, 488.0, 476.5,and 457.9nm are studied by an SPEX-1403 laser Raman spectrometer respectively, and they are explained by phonon confinement, tensile stress, resonant Raman scattering and quantum size effects. The Stokes and anti-Stokes Raman spectra of GaSb nanocrystals strongly support the Raman feature of GaSb nanocrystals. The calculated optical spectra compare well with experimental data on Raman scattering GaSb nanocrystals.     

非晶金刚石膜的性能及其应用

非品金刚石薄膜具有超高硬度等一系列优异的特殊性能，为工程界孜孜追求的材料表面镀膜。用百纳科技公司研发制造的过滤阴极真空电弧离子镀膜机镀制的非晶金刚石薄膜，SP^3金刚石结构量≥80％，硬度高，膜／基结合力高，摩擦系数小，耐磨损，耐腐蚀，透光率高，在电子，机械，光学，生物医学上有广泛应用前景。我们已在视窗玻璃，丝锥，模具，硬质合金刀头等产品上成功应用。     

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。     

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)     

密封容器中后处理制备Tl2Ba2CaCu2Oy高温超导薄膜及其性能研究

以铝酸镧（001）单晶为基片，采用两步法制备Tl2Ba2CaCu2Oy（Tl 2212）高 温超导薄膜.首先，利用脉冲激光沉积（PLD）工艺沉积Ba2CaCu2Ox非晶前驱体薄膜；然后，前驱体薄膜在高温（720—850℃）下密封钢容器里铊化结晶形成Tl 2212薄膜.XRD结果表明Tl2212 薄膜是沿c轴方向生长的，其相组成为Tl 2212，摇摆曲线（0012）的半高宽为0.72° ，SEM图像显示其表面光滑平整，其零电阻温度为106.2K. 关键词： Tl 2212超导薄膜 脉冲激光沉积