Improvement of modified analytic embedded atom method potentials for noble metals and Cu

The modified analytic embedded atom model (EAM) potentials considering farther neighbor atoms are improved for the noble metals (Ag, Au, Pt, Pd, Rh) and Cu. We not only adopt an end processing function and an enhanced smooth continuous condition for the pair potential, but also adjust the model parameters of multi-body potential by fitting a cohesive energy, a mono-vacancy formation energy, the Rose equation curve for the cohesive energy as a function of lattice parameter, a structure energy difference, elastic parameters and an equilibrium condition of crystal. The calculation results of structure energy differences misfit the experiment data for the noble metals and Cu in the unimproved EAM, because anyone of these differences have not been considered in the calculation of its model parameters. After the modification, the model showed better simulation results for the noble metals and Cu.     

有机电光晶体4-(4-二甲基氨基苯乙烯基)甲基吡啶对甲基苯磺酸盐的太赫兹光谱研究

采用色散校正的密度泛函理论(dispersion-corrected density functional theory,DFT-D2)对有机电光晶体4-(4-二甲基氨基苯乙烯基)甲基吡啶对甲基苯磺酸盐(4-N,N-dimethylamino-4′-N′-methyl-stilbazolium tosylate,DAST)进行结构优化和太赫兹光谱计算,通过逐步提高精度进行几何优化的方法寻找DAST收敛的基态稳定结构,获得与DAST初始结构相一致的基态稳定结构.在此结构的基础上,在0—4 THz范围的太赫兹计算光谱与实验测量结果一致,说明采用DFT-D2进行优化的合理性.重要的是,首次通过计算的太赫兹光谱对DAST在0—4 THz范围的太赫兹吸收峰的振动模式进行了详细归属.结果表明:1.12 THz处的振动是DAST阴阳离子的光学声子模式,1.46 THz和1.54 THz两处的振动主要与磺酸盐有关,而2.63 THz和3.16 THz两处的振动则分别源于阳离子的扭转振动和阴离子的转动.该结果不仅很好地说明了阴阳离子分别在太赫兹响应中的贡献,而且为今后通过取代阴阳离子基团获取具有更高二阶非线性效应的DAST衍生物的新合成提供了重要的参考和指导.本文结果说明密度泛函理论在太赫兹光子学上的重要应用,对探究有机电光晶体的太赫兹响应物理原理、性能控制等具有重要的指导价值.     

无箔二极管强流电子束空间密度分布初步研究

通过在强磁场条件下,利用环形刀口石墨阴极(刀口尺寸38~39mm)开展电子束轰击收集极内表面铜箔和垂直轰击金属靶片实验,对无箔二极管中电子束的空间密度分布进行了初步研究,并对其产生原因进行了分析。研究结果表明,电子束径向分布在37.2~40.2mm,存在密度较高区域(38.8~39.4mm)和密度最大值点(39.2mm),且均偏向于阴极外侧。无箔二极管环形阴极爆炸发射产生电子束的径向密度分布可用偏态分布近似。     

测量熔融金属密度的浮子式光纤Bragg光栅传感器

密度可以解释熔融金属的性质和行为,密度的变化特征反映了熔融金属内部原子距离和配位数等的基本变化。研制了一种测量熔融金属密度的浮子式光纤Bragg光栅传感器,浸没在熔融金属中的浮子受浮力作用,通过传递杆、等臂杠杆及连杆,拉动等强度悬臂梁产生扰度变化,根据检测粘贴在等强度悬臂梁表面的光纤Bragg光栅中心波长移位值,测出浮力值,进而检测熔融金属密度。该传感器的理论灵敏度为0.115pm/(kg/m3),4次实验得到熔融金属的平均密度为7.574×103 kg/m3,略小于理论密度7.621×103kg/m3,相对误差为0.62,均方根误差为117.371kg/m3。     

元素周期表中元素单晶基于局域密度理论的正电子寿命计算

在局域密度近似理论（LDA）的基础上用中性原子叠加模型和有限插分方法（SNA-FD）计算了元素周期表中各种元素单晶的正电子体寿命和单空位寿命.分析了不同结构的单晶中自由正电子的分布信息和湮没信息.元素单晶的正电子寿命计算值与文献中的实验测量值相符合,表明LDA基础上的SNA-FD方法可以作为单晶中正电子湮没理论计算的有效研究手段. 关键词： 局域密度近似理论 正电子寿命     

First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure

The electronic and the optical properties of the cubic zinc-blende (ZB) BeS under high pressure have been investigated by using \it ab initio plane-wave pseudopotential density functional theory method in the generalised gradient approximation (GGA) for exchange-correlation interaction. The electronic band structure and the pressure dependence of the total and partial densities of state under pressure are successfully described. Our calculations show that the ZB BeS has large and indirect band gaps associated with (Γ → X) transitions in ambient conditions. The results obtained are consistent with the experimental data available and other calculations. The optical properties, including dielectric function, energy-loss function, complex refractive index, reflection and absorption spectra, are investigated and analysed at different external pressures. The results suggest that the optical absorption appears mostly in the ultra-violet region and the curve of refractive index shift toward high energies (blue shift) with pressure increasing.     

Magnetoresistance studies of MeV ranged H and C ion irradiated HOPG flakes

2 MeV protons and 1 MeV carbon ions are bombarded on highly oriented pyrolytic graphite (HOPG) samples and their electronic transport measurements are carried out in the presence of magnetic field. The Magneto-Resistance (MR) measurements show measurable hysteresis in the resistance value after ion beam irradiation for the in-plane magnetic field direction as well as for the out-of-plane field direction. The MR depends on the thickness of the flake and the method of its separation from the bulk HOPG. The results substantiate that the ferromagnetic coupling between the magnetic moments at the vacancy defect sites in HOPG sensitively depends on the average defect separation. The average defect separation range of 1.7–0.5 nm allows only a part of the 40 μm thick proton beam irradiated sample to go for ferromagnetic ordering. Similar conclusions are drawn from carbon ion irradiated HOPG flake. The irradiation increases the resistance of the flake as well.     

基于Stark展宽的TIG焊接电弧三维电子密度测量研究

焊接电弧三维电子密度的测量对于焊接质量控制具有重要意义,通过光谱仪采集电弧弦方向特征谱线轮廓,利用多项式拟合对径向采集数据进行降噪及平滑处理,通过Abel逆变换法重新构建径向光谱发射系数谱线轮廓,采用傅里叶变换从重建光谱轮廓中分离出Lorentz线形,获得Stark展宽,最终计算了TIG焊电弧等离子体电子密度的三维空间分布。     

Ag掺杂对p型Pb0.5Sn0.5Te化合物热电性能的影响规律

采用熔融缓冷技术制备了不同Ag掺杂量的p型Ag_x(Pb_0.5Sn_0.5)_1-xTe化合物,系统地研究了Ag掺杂对所得材料的相组成、微结构及其热电传输性能.Ag的掺入显著增加了材料的空穴浓度,但是材料的空穴浓度远小于Ag作为单电子受主时理论空穴浓度,且在掺杂量为5%时未出现任何第二相,这表明Ag在可能进入晶格间隙位置而作为电子施主,起到补偿作用.随着Ag掺杂量的增加,样品的电导率逐渐增加,而Seebeck系数表现出复杂的变化趋势:在低于450 K时逐渐增加,而在温度大于450 K时逐渐降低,这主要源于材料复杂的价带结构.由于空穴浓度的优化和重空穴带的主导作用,1%Ag掺杂样品获得最大的功率因子,在750 K可达2.1 mW.m^-1.K^-2.此外,Ag的掺入引入的点缺陷大幅散射了传热声子,使得晶格热导率随着Ag掺量的增加逐渐降低.结果1%Ag掺杂样品在750 K时获得了最大的热电优值ZT=1.05,相比未掺样品提高了近50%,这一数值同商业应用的p型PbTe材料的性能相当.但是Sn取代显著降低了有毒重金属Pb的用量,这对PbTe基材料的商业化应用及其环境相适性具有重要意义.     

中温固体氧化物燃料电池的基本性质测量

介绍了固体氧化物燃料电池的工作原理,测量了中温薄膜固体氧化物燃料电池的开路电压、放电曲线及功率曲线,并分析了电池内阻随电流密度的变化.