等温淬火热处理工艺对Fe-0.5C-2.0Si-2.5Mn钢冲击磨损性能的影响

采用MLD10动载磨粒磨损试验机对成分为Fe-0.5C-2.0Si-2.5Mn的贝氏体/马氏体复相钢进行冲击磨损试验,通过观察磨损率,表层组织演变以及表面磨损形貌的变化过程,重点研究了等温淬火热处理工艺对Fe-0.5C-2.0Si-2.5Mn钢冲击磨损性能的影响,结果表明:经不同热处理后的贝氏体/马氏体复相钢的耐磨性较铸态有明显提高(1.4~2.3倍),随着下贝氏体含量的增加,耐磨性先降低再趋于平稳.当冲击功由1 J增至4 J时,材料磨损性能下降,表面磨损形貌表征塑形破坏加剧;当冲击功为5 J时,组织中出现大量形变马氏体,加工硬化明显,表面磨损形貌较低能冲击下的表面更为平整均匀,磨损性能增强,但出现强烈的脆性断裂倾向.     

考虑夹杂相互作用的复合陶瓷夹杂界面的断裂分析

复合材料中夹杂含量较高时,夹杂间的相互作用能显著改变材料细观应力应变场分布,基体和夹杂中的平均应力应变水平也会发生较大变化,导致复合材料强度等力学性能发生显著变化. 为修正单一夹杂模型运用在实际材料中的误差,基于相互作用直推估计法,建立一种考虑含夹杂相互作用的夹杂界面裂纹开裂模型. 首先根据相互作用直推估计法,得到残余应力和外载应力共同作用下夹杂中的平均应力,再计算无限大基体中相同的夹杂达到相同应力场时的等效加载应力,将此加载应力作为含界面裂纹夹杂的等效应力边界条件,在此边界条件下求得界面裂纹尖端的应力强度因子,进而得到界面裂纹开裂的极限加载条件,并分析了夹杂弹性性能、含量、热残余应力、夹杂尺寸等因素对界面裂纹开裂条件的影响. 结果表明,方法能够有效修正单夹杂模型运用在实际材料中的误差,较大的残余应力对界面裂纹开裂有重要的影响,夹杂刚度的影响并非单调且比较复杂;在残余应力较小时,降低柔性夹杂刚度或者增大刚性夹杂刚度都有利于提高材料强度;扩大夹杂尺寸将导致裂纹开裂极限应力显著降低,从而降低材料强度.      

TDDFT study on the excited‐state hydrogen bonding of N‐(2‐hydroxyethyl)‐1,8‐naphthalimide and N‐(3‐hydroxyethyl)‐1,8‐naphthalimide in methanol solution

The time‐dependent density functional theory method was performed to investigate the excited‐state hydrogen‐bonding dynamics of N‐(2‐hydroxyethyl)‐1,8‐naphthalimide (2a) and N‐(3‐hydroxyethyl)‐1,8‐naphthalimide (3a) in methanol (meoh) solution. The ground and excited‐state geometry optimizations, electronic excitation energies, and corresponding oscillation strengths of the low‐lying electronically excited states for the complexes 2a + 2meoh and 3a + 2meoh as well as their monomers 2a and 3a were calculated by density functional theory and time‐dependent density functional theory methods, respectively. We demonstrated that the three intermolecular hydrogen bonds of 2a + 2meoh and 3a + 2meoh are strengthened after excitation to the S₁ state, and thus induce electronic spectral redshift. Moreover, the electronic excitation energies of the hydrogen‐bonded complexes in S₁ state are correspondingly decreased compared with those of their corresponding monomer 2a and 3a. In addition, the intramolecular charge transfer of the S₁ state for complexes 2a + 2meoh and 3a + 2meoh were theoretically investigated by analysis of molecular orbital. Copyright © 2014 John Wiley & Sons, Ltd.     

Extensive spectroscopic calculations on 12 low-lying electronic states of AlN molecule including transition properties

Using the CASSCF method followed by the internally contracted MRCI approach in combination with the correlation-consistent basis sets, the potential energy curves (PECs) are calculated for the X³Π, A³Σ^-, B³Σ⁺, C³Π, E³Δ, a¹Σ⁺, b¹Π, c¹Δ, d¹Σ⁺, e¹Π, 2³Σ^? and 3³Σ^? electronic states of AlN molecule for internuclear separations from 0.1 to 1.0 nm. All the electronic states correlate to the three dissociation channels, Al(²P_u) + N(⁴S_u), Al(²P_u) + N(²D_u) and Al(²P_u) + N(²P_u). Of these 12 electronic states, only the 2³Σ^? possesses the double well. The PECs determined by the internally contracted MRCI approach are corrected for size-extensivity errors by means of the Davidson correction. The convergent behavior of present calculations is observed with respect to the basis set and level of theory. The effect of core-valence correlation and scalar relativistic corrections on the spectroscopic parameters is discussed. Scalar relativistic correction calculations are performed by the third-order Douglas-Kroll Hamiltonian approximation at the level of cc-pVTZ basis set. Core-valence correlation corrections are included with a cc-pCVTZ basis set. All the PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated by fitting the first ten vibrational levels when available, which are obtained by solving the ro-vibrational Schrödinger equation with the Numerov’s method. The spectroscopic parameters are compared with those reported in the literature. Excellent agreement is found between the present results and the measurements. Analyses show that the spectroscopic parameters reported in this paper can be expected to be reliably predicted ones. The Franck-Condon factors and radiative lifetimes of the transitions from the A³Σ^?, B³Σ⁺, C³Π, a¹Σ⁺ and b¹Π electronic states to the ground state are calculated for several low vibrational levels, and some necessary discussion has been made.     

Quantum confinement in graphene quantum dots

By performing density functional theory calculations, we studied the quantum confinement in charged graphene quantum dots (GQDs), which is found to be clearly edge and shape dependent. It is found that the excess charges have a large distribution at the edges of the GQD. The resulting energy spectrum shift is very nonuniform and hence the Coulomb diamonds in the charge stability diagram vary irregularly, in good agreement with the observed nonperiodic Coulomb blockade oscillation. We also illustrate that the level statistics of the GQDs can be described by a Gaussian distribution, as predicted for chaotic Dirac billiards.

     

凝胶渗透色谱-气相色谱质谱法测定：花生中6种除草剂农药残留

建立了凝胶渗透色谱一气相色谱质谱（GPC～GC=MS）法测定花生中6种除草剂（氟乐灵、异恶草酮、甲草胺、二甲戊乐灵、乙氧氟草醚、喹禾灵）农药残留的方法。样品经乙腈提取,氨基固相萃取柱和凝胶渗透色谱净化,在选择离子扫描（SIM）模式下进行气相色谱质谱法测定,外标法定量。6种除草剂浓度在0．02-1．00mg／L范围内与色谱峰面积呈良好的线性,线性相关系数为O．9949～0．9998,添加回收率为77．8％-101．6％,测定结果的相对标准偏差为4．4％～11．4％（月=5）,方法的检出限为0．1～1．3μg／kg。     

场发射冷阴极微栅孔阵列制备技术

实现了一种采用聚苯乙烯纳米球自组装技术和微机械制造技术加工的场发射阴极用亚微米栅极微孔阵列。设计了一套完整的工艺实验方案,首先采用微球自组装技术获得了亚微米级金属网孔掩膜,然后通过反应离子刻蚀技术获得了亚微米栅极孔阵列,从而实现了集成度高、分布均匀的周期性亚微米孔洞阵列的制备,微孔集成度达到108cm-2。实验研究了氧气刻蚀聚苯乙烯微球的规律。采用金属掩膜,四氟化碳干法刻蚀二氧化硅,获得了深度为500 nm的微孔。实验结果证明该工艺方案是一种获得大面积、均匀分布、集成度高的场发射冷阴极栅孔阵列的有效方法。     

一种可用于离面位移测量的光路的优化设计

为了实现对复杂三维物体表面轮廓、小空间内物体的纵向位移或振动等测量，有必要研制高分辨力、非接触的光学检测系统。由于激光多普勒技术具有动态响应快、线性度好、非接触、测量精度高等特点而优先被用于复杂三维物体离面位移的测量。但是物体表面散射光的多普勒信号非常微弱，因此解决信号的强度、信噪比则是实现测量的关键。研究了激光多普勒技术及散射光相位的无规变化的统计规律，设计出一种空间分辨力很高的参考光路，将它用于固体离面位移测量效果很好，其相对误差为0．3％。     

A new asymmetric anthracene derivative with high mobility

An asymmetric anthracene derivative(4-HDPA) was designed and synthesized. With the optimization of proper scenario of fabrication process, top-contact thin film devices based on 4-HDPA exhibit mobility as high as 3.59 cm~2 V~(–1) s~(–1), while its singlecrystal devices exhibit mobility as high as 5.12 cm~2 V~(–1) s~(–1), which is higher than the symmetrical counterpart of 4-HDPA in both single-crystal and thin film devices.