First-Principles Calculations of Elastic Properties of LaNi5 Compound

The equilibrium lattice constants, temperature dependence of bulk modulus, the pressure dependence of the normalized volume V/V0, elastic constants Cij and bulk modulus of LaNi5 crystal are obtained using the firstprincipies piane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at diFFerent temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure. Moreover, the pressure dependences of Debye temperatures and the pressure derivatives of lattice constants are also successfully obtained. The calculated results are in agreement with the experimental data and the other theoretical results.     

Theoretical Study of Compressibility and Thermoelasticity of LaNi5-xAlx （x= 0.3, 0.5 and 1.0）

The compressibility, the temperature dependence of bulk modulus, the pressure dependence of normalized volume V/V0, thermal expansion coefficient and Debye temperature of LaNi5-xAlx compounds are successfully obtained using the first-principles plane-wave pseudopotential （PW-PP） method, the EOSFIT6.0 software and the quasiharmonic Debye model. The rapid decrease of relative lattice constant a/a0 shows that the deformation is easier in directions normal to the c-axis than that along it. The relationships between bulk modulus B and pressure at different temperatures are also analysed. It is found that the bulk modulus B increases monotonically with increasing pressure. Moreover, the pressure dependences of thermal expansion and Debye temperature are also successfully obtained. The calculated results are in agreement with the experimental data.     

First-Principles Calculations of Elastic Properties of Cubic Ni2MnGa

Dependence of bulk modulus on both pressure and temperature, the elastic constants Cij and the pressure and temperature dependence of normalized volume V/Vo of cubic Ni2MnGa alloy are successfully obtained using the first-principles plane-wave pseudopotential （PW-PP） method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 800 K and obtain the relationships between bulk modulus B and pressures at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure. Moreover, the temperature dependences of the Debye temperature are also analysed. The calculated results are in agreement with the available experimental data and the previous theoreticM results.     

基于Pancharatnam-Berry相位调控产生混合偏振矢量光束

提出了一种基于Pancharatnam-Berry(PB)相位调控产生混合偏振矢量光束的方法.按照光轴随空间坐标变化的规律,用相位延迟为π的PB相位元件对PB相位进行操控,获得局域偏振为线偏振的矢量光束,将此矢量光束入射到四分之一波片,产生混合偏振矢量光束.通过测定斯托克斯参数重构输出光场的偏振分布,实验结果表明:当以θ0=0的线偏振光入射时,输出光场包含庞加莱球上垂直于S3轴经线圆上所有偏振态的混合矢量光场;当以θ0=π/2的线偏振光入射时,输出光场包含庞加莱球上垂直于S1轴经线圆上所有偏振态的混合矢量光场.     

新型含酯基和酰胺基季铵盐Gemini表面活性剂的合成及性质

以氯乙酰氯、乙醇胺、二乙胺和长链溴代烷为原料合成4种连接链含酯基和酰胺基的新型季铵盐Gemini(双子)表面活性剂C_m-s-C_m(m=12,14,16,18,代表尾链碳原子数,s代表中间连接链—CH_2CONHCH_2CH_2OOC-CH_2—).用核磁共振波谱、红外光谱和电喷雾电离质谱对产物进行结构表征,并用滴定法测定其纯度为97.7%~98.8%.表面性能和聚集体形态结果显示,C_m-s-C_m(m=12,14,16,18)的临界胶束浓度(cmc,表面张力法)随疏水链长度的增加而降低,依次为9.12×10~(-4),2.75×10~(-5),2.00×10~(-5),7.41×10~(-6)mol·L~(-1);C_m-s-C_m在水溶液里均有预胶束形成,且在10cmc时有20~100 nm的聚集体形成.经测定,C_(14)-s-C_(14)的生物降解率为26%,比普通季铵盐Gemini表面活性剂的生物降解率提高了一倍.     

单轴晶体中的负折射现象研究

分析了在各向同性介质和单轴晶体界面实现负折射的最佳条件。计算发现,通过调节光轴角和各向异性参量可以使得负折射现象更为明显,获得最佳光轴角和最大入射临界角。各向异性强的晶体实现负折射的入射角范围可能会很大。讨论了单轴晶体中和负折射率介质中的负折射现象的区别：负折射率介质中的负折射是由负的折射率引起的,单轴晶体中是由于各向异性决定的。同时还发现单轴晶体中的能流负折射现象不能实现Pendry在理论上所预言的完美透镜。     

EXAFS研究Cu，Me－ZSM－5分子筛中铜的精细结构

ＥＸＡＦＳ研究Ｃｕ，Ｍｅ－ＺＳＭ－５分子筛中铜的精细结构方书农，伏义路，林培琰（中国科技大学化学物理系，合肥２３００２６）近几年夹，Ｃｕ－ＺＳＭ－５分子筛作为极可能的净化氧化氮实用催化剂被广泛地研究并取得了丰富的成果。［１一２］研究表明其活性、高温下...     

汽车剪裁板的激光高速拼焊试验研究

对不同形状、不同厚度及不同表面覆层的剪裁钢板进行激光高速拼焊试验 ,研究了激光拼焊工艺参数 (包括激光模式、激光功率、拼焊速度、离焦量和辅助吹气等 )对激光拼焊质量的影响。并对激光拼焊的 0 8Al剪裁钢板进行拉伸 ,胀形 (杯突 )试验和汽车钢板结构模拟试件的冲压性能试验。试验结果表明 ,激光拼焊的剪裁板能满足汽 (轿 )车钢板结构件的冲压性能要求。对激光拼焊焊缝终端关光处缺陷进行了研究     

四核银簇合物Ag_4(o-CH_3C_6H_4CS_2)_4(Py)_4与二核铜化合物Cu_2(o-CH_3C_6H_4CSS_2)_2(Py)_2的合成和晶体结构

邻甲基苯荒酸四乙基铵盐分别与硝酸银和氯化铜反应,经毗啶重结晶,得到四核银簇合物Ag_4(o-CH_3C_6H_4CS_2)_4(Py)_4(晶体Ⅰ)和二核铜化合物Cu_2(o-CH_3-C_6H_4CSS_2)_2(Py)_(晶体Ⅱ)。用X射线单晶衍射法测定了它们的晶体结构。晶体Ⅰ的空间群为P2/n。晶胞参数:a=14.757(4),b=12.231(3),c=15.183(4)A,β=91.14(2)°,V=2739.95A~3,Z=2。2590个衍射点参与修正,最终偏差因子R=0.087。晶体Ⅱ的空间群为C_1~1-P1。晶胞参数:a=9.307(7),b=9.546(7),c=10.119(8)A,α=95.06(9),β=109.74(10),γ=118.86(10)°,V=705.94A~3,Z=1。1198个衍射点参与修正,最终偏差因子R=0.086。 Ag_4(o-CH_3C_6H_4CS_2)_4(Py)_4分子中Ag_4呈蝴蝶状构型,其配位情况与四核银簇合物Ag_4(a-C_(10)H_7CS_2)_4(Py)_4相似。Cu_2(o-CH_3C_6H_4CSS_2)_2(Py)_2分子构型与Cu_2(a-C_(10)H_7CSS_2)_2(Py)_2十分相似。Cu—Cu键长为2.608A。而且邻甲基苯荒酸与Cu~(2+)反应包括一个氧化还原反应,也与a-萘荒酸与Cu~(2+)反应相似。可以认为邻甲基苯荒酸与a-萘荒酸有相似的空间效应和电子效应。