First-principles investigation on ideal strength of B2 NiAl and NiTi alloys

For B2 NiAl and NiTi intermetallic compounds, the ideal stress–strain image is lack from the perspective of elastic constants. We use first-principles calculation to investigate the ideal strength and elastic behavior under the tensile and shear loads. The relation between the ideal strength and elastic constants is found. The uniaxial tension of NiAl and NiTi along <001> crystal direction leads to the change from tetragonal path to orthogonal path, which is driven by the vanishing of the shear constant C(66). The shear failure under {110}{111} shear deformation occurring in process of tension may result in a small ideal tensile strength(~ 2 GPa) for NiTi. The unlikeness in the ideal strength of Ni Al and Ni Ti alloys is discussed based on the charge density difference.     

显微光谱研究半绝缘GaAs带边以上E_0 Δ_0光学性质

通过显微光致发光技术和显微拉曼(Raman)技术研究了半绝缘GaAs(SI-GaAs)晶体的带边附近的发光.在光荧光谱中,观察到在高于GaAs带边0.348eV处有一个新的荧光峰.结合Raman谱指认此发光峰来源于GaAs的E0 Δ0能级的非平衡荧光发射.同时,通过研究E0 Δ0能级的偏振、激发光强度依赖关系,以及温度依赖关系说明E0 Δ0能级与带边E0共享了共同的导带位置Γ6,同时这也说明在GaAs中主要是导带的性质决定了材料的光学行为.同时,通过与n-GaAs和δ掺杂GaAs相比较,半绝缘GaAs晶体的E0 Δ0能级的发光峰更能反映GaAs电子能级高临界点E0 Δ0的能量位置和物理性质.研究结果说明显微光致发光技术是研究半导体材料带边以上能级光学性质的一种非常有力的研究工具.     

The magnetism for NN AFM ground state in Fe-based superconductor: Sr1−xKxFe2As2

The crystal structure, magnetism properties, and density of states for FeAs layered compound SrFe₂As₂ have been investigated by using the density functional theory (DFT) method. The magnetism under a checkerboard nearest neighbor anti-ferromagnetic (NN AFM) and ferromagnetic (FM) order ground-state have been analyzed with substitution for Sr with K ion in Sr_1−xK_xFe₂As₂. The results indicate that the distortion of FeAs tetrahedrons is sensitive to the electron doping concentration. The system magnetism was suppressed by K doping in NN-AFM ground state instead of FM. The density of states at Fermi level N(E_F) under NN AFM ground state would be regarded as a driving force for the increased T_c of Sr_1−xK_xFe₂As₂ system as observed experimentally. Our calculation reflects that NN AFM type spin fluctuation may still exist in the Sr_1−xK_xFe₂As₂ system and it may be an origin of strong spin fluctuation in this system besides the spin density wave (SDW) states.     

AunCu ( n =1-3)二元合金小团簇结构和稳定性的密度泛函研究

采用密度泛函理论(DFT) B3LYP 在SDD基组水平上对AunCu(n =1-3)二元合金小团簇各种可能的构型进行几何优化,预测了各团簇的稳定结构. 并对基态结构进行了研究,计算了平均结合能、最高占据轨道能级和最低空轨道能级以及两者间的能隙.结果表明掺杂Cu原子后使得AunCu(n =1-3)团簇的化学性质更稳定.     

Three-dimensional photofabrication with femtosecond lasers for applications in photonics and biomedicine

A status report on rapidly advancing femtosecond laser technology, three-dimensional (3D) microstructuring by multiphoton illumination technique, is given. Taking its origin from multiphoton microscopy, this technique is now becoming an important microfabrication tool. In our work we apply near-infrared Ti:sapphire femtosecond laser pulses (at 800/780 nm) for 3D material processing. When tightly focused into the volume of a photosensitive material (or photoresist), they initiate 2PP process by, for example, transferring liquid into the solid state. This allows the fabrication of any computer generated 3D structure by direct laser “recording” into the volume of photosensitive material. 2PP of photosensitive materials irradiated by femtosecond laser pulses is now considered as enabling technology for the fabrication of 3D photonic crystals and photonic crystal templates. In particular, 2PP allows one to introduce defects at any desired locations, which is crucial for the practical applications. Recently, we studied possible applications of 2PP technique in biomedicine. 2PP is a very interesting technique for the fabrication of drug delivery systems, scaffolds for tissue engineering, and medical implants. These and other biomedical applications of 2PP will be reviewed.     

新颖的高温流场红外辐射物性参数计算方法

为解决高速飞行器红外辐射特性研究中高温气体辐射参数计算问题,在转动平滑谱带（smeared rotational band, SRB）模型的假设下,首次提出基于贝叶斯估计的跳转马尔科夫链蒙特卡罗（reversible jump Markov chain monte carlo, RJMCMC）方法来计算高温流场中气体组分红外光谱物性参数。仿真计算和实验测量表明,仅需很少的先验知识,且不需要相关跃迁系数,该方法可以很好的估计主要振动跃迁带的位置,所提取的SRB模型参数的变化规律与SRB理论模型结果一致,利用拟合参数计算得到不同温度下谱带积分发射和吸收系数与逐线计算的结果非常近似。     

有机/聚合物电致发光材料的能带结构及其在发光器件中的应用

测定了苯撑乙烯齐聚物、吡唑啉衍生物、钌配合物、铼配合物以及常用的有机染料与载流子传输材料等一百余种有机（包括有机小分子,配合物和聚合物）材料的能带来结构参数,探讨不同取代基对材料“能带”结构的影响。基于能带匹配的原则,同时考虑载流子迁移率匹配及各有机层间的厚度匹配,设计了不同结构的电致发光器件。研究表明,能带匹配、迁移率匹配以及厚度匹配是提高有机电致发光器件性能的重要依据。     

Bohr-Mottelson公式对超形变带的比较研究

用Bohr-Mottelson的两参数、三参数和四参数公式对A～190区61条超形变带进行了系统分析. 结果显示:3个公式都能较好地拟合190区超形变带的E2跃迁谱,而且带首自旋的确定基本一致. 大部分带Bohr-Mottelson的三参数数值关系符合ab公式的理论预期值,小部分带的三参数数值关系符合Harris公式的理论预期值. 一半以上带的四参数数值关系与ab公式的预期值接近,而与Harris公式的预期值偏离较大. 表明两参数ab公式比Harris公式具有更广泛的实用性.     

降低轴流风机噪声的两种方法

本文对轴流风机的噪声源进行了理论和实验分析,对降低风机噪声的方法进行了总结。在此基础上,研究了降低风机噪声的两种新方法——叶片不等距分布方法和叶片穿孔方法。理论分析和实验结果表明,这两种方法为降低轴流风机噪声提供了新的途径。