可修不同部件n中取r至s系统的可靠性分析

本文对可修不同部件ｎ中取ｒ至ｓ系统进行了可靠性分析，这是一类典型的非单调关联系统。研究了该系统的工作条件和故障模式，并针对简单情形得到了此类可修系统的工作状态空间，给出了系统可靠度和系统首次故障前的平均时间ＭＴＴＦＦ的Ｌａｐｌａｃｅ变换表达式。     

合金元素对α-Fe氢扩散行为影响的第一性原理研究

本文采用基于密度泛函理论的第一性原理方法,研究了H原子在α-Fe和α-Fe-Me(Me=Cr、Mo、Ni、Cu、Mn)晶胞中的扩散行为,建立了α-Fe和α-Fe-Me中氢扩散系数与温度间的关系表达式,探讨了合金元素Me对α-Fe中H扩散行为的影响作用.研究结果表明:合金原子Me与H原子间存在一定的键合作用,并且这种键合作用主要由Me价电子的d、s轨道与H的1s轨道所贡献;Cr、Ni、Cu、Mn元素将降低H原子扩散激活能,而Mo元素会提高氢扩散激活能,显著降低氢扩散系数,这说明添加适量Mo元素将有利于防止铁素体氢致开裂,这将对抗H₂S应力腐蚀新材料的设计提供一定理论依据.     

InAlN材料表面态性质研究

运用电流-电压(I-V), 变频电容-电压(C-V)和原子力显微镜 (AFM) 技术研究In组分分别为15%, 17%和21%的Ni/Au/-InAlN肖特基二极管InAlN 样品表面态性质 (表面态密度、时间常数和相对于InAlN 导带底的能级位置). I-V和变频 C-V方法测量得到的实验结果表明, 随着In组分增加, 肖特基势垒高度逐渐降低, 表面态密度依次增加. 变频 C-V特性还表明,随着测试频率降低, C-V曲线有序地朝正电压方向移动, 该趋势随着In组分的增加而变得更加明显, 这可能归结于InAlN表面态的空穴发射. AFM表面形貌研究揭示InAlN 表面粗糙度增加可能是表面态密度增加的主要原因. 关键词： 不同In组分的InAlN材料 表面态 电流-电压特性 变频电容-电压特性     

Different temperature dependence of carrier transport properties between AlxGal-xN/InyGal-yN/GaN and Alx Gal-xN/GaN heterostruct ures

The temperature dependence of carrier transport properties of Alx Gal-xN/InyGal-yN/CaN and AlzGal-xN/GaN heterostructures has been investigated. It is shown that the Hall mobility in Alo.25Gao.75N/Ino.03Gao.97N/GaN heterostructures is higher than that in Alo.25Gao.75N/GaN heterostructures at temperatures above 500 K, even the mobility in the former is much lower than that in the latter at 300 K. More importantly, the electron sheet density in Alo.25Gao.75N/Ino.03Gao.97N/GaN heterostructures decreases slightly, whereas the electron sheet density in Al0.25Gao.75N/CaN heterostructures gradually increases with increasing temperature above 500 K. It is believed that an electron depletion layer is formed due to the negative polarization charges at the Iny Can-yN/GaN heterointerface induced by the compressive strain in the InyCal-yN channel, which effectively suppresses the parallel conductivity originating from the thermal excitation in the underlying GaN layer at high temperatures.     

Structure and luminescence of a-plane GaN on r-plane sapphire substrate modified by Si implantation

We show the structural and optical properties of non-polar a-plane GaN epitaxial films modified by Si ion implantation. Upon gradually raising Si fluences from 5×10¹³ cm^-2 to 5×10¹⁵ cm^-2, the n-type dopant concentration gradually increases from 4.6×10¹⁸ cm^-2 to 4.5×10²⁰ cm^-2, while the generated vacancy density accordingly raises from 3.7×10¹³ cm^-2 to 3.8×10¹⁵ cm^-2. Moreover, despite that the implantation enhances structural disorder, the epitaxial structure of the implanted region is still well preserved which is confirmed by Rutherford backscattering channeling spectrometry measurements. The monotonical uniaxial lattice expansion along the a direction (out-of-plane direction) is observed as a function of fluences till 1×10¹⁵ cm^-2, which ceases at the overdose of 5×10¹⁵ cm^-2 due to the partial amorphization in the surface region. Upon raising irradiation dose, a yellow emission in the as-grown sample is gradually quenched, probably due to the irradiation-induced generation of non-radiative recombination centers.     

制样方法对初始各向异性砂土三轴剪切力学特性的影响研究

基于砂土颗粒的毛细效应特性和冻融试验原理,提出一种砂土试样制备方法,能够在0°~90°范围内任意选取沉积方向,且适用于不同颗粒级配的试样。在中围压条件下进行三轴固结排水剪切试验,研究结果表明,毛细效应、冻融相结合的制样方法能够减缓压缩剪切试验的应力–应变关系增长速度,降低试样的抗剪峰值强度,对残余强度的影响相对较弱。在其他应力路径条件下,例如拉伸、减压压缩、等应力压缩等试验中,可以不考虑装样方法的影响。建议的制样方法能够合理应用到砂土初始各向异性的研究工作中。     

微弧氧化法制备WO_3/TiO_2复合薄膜的结构及光催化性能

采用微弧氧化工艺分别在钨酸盐和磷酸盐电解液中制备了WO_3/TiO_2复合薄膜和单一的TiO_2膜(P-TiO_2),利用X射线衍射、扫描电子显微镜、紫外-可见光谱和荧光光谱对这两种膜层的结构及光物理特性进行了表征.结果表明,P-TiO_2膜由锐钛矿与金红石混合相组成,而WO_3/TiO_2膜中除锐钛矿与金红石混合相外,还含有W0O相.两种膜层表面粗糙多孔,WO_3/TiO_2膜的孔洞数量更多,分布更均匀.WO_3/TiO_2膜的光吸收范围较P-TiO_2膜略宽,但后者在紫外光区的光吸收性能更好.WO_3O/TiO_2膜的荧光发光强度比P-TiO_2的小,光生电子-空穴之间的分离效果好.与P-TiO_2膜相比,WO_3/TiO_2膜的表面酸度高,吸附有机物和羟基的能力更强.紫外光下照射2 h,WO_3/TiO_2能够降解85%罗丹明,而P-TiO_2膜只能降解23%.WO_3/Ti0_2膜的高光催化活性源于它较高的比表面积、较优的电子.空穴分离效果和较高的表面酸度.     

DFT方法研究木质素单体及二聚体的结构与拉曼光谱

木质素是自然界中第二丰富的天然聚合物,广泛存在于各种陆地植物的木质部中,利用木质素拉曼光谱对植物种类进行快速无损鉴别具有重要的应用价值。但由于木质素大分子构型非常复杂,对其拉曼特征光谱的仿真研究一直存在困难。利用Gaussian16W中包含的B3LYP密度泛函方法结合6-311G(d, p)基组,构建出三种木质素单体及其三种同种木质素单体构成的二聚体以及三种异种木质素单体构成的二聚体,提出了一种利用木质素的三种基本结构单体及其二聚体仿真分析木质素大分子拉曼光谱特征的方法。首先计算了三种单体的基本构型、轨道能级和电子空间分布,并分析了三种木质素单体拉曼光谱和振动模式的特点。随后利用不同组合方式的β-O-4二聚体的光谱谱峰特征,解释了特征谱峰信号位置漂移的成因,提出了判断木质素大分子信号特征的主要依据。研究结果表明,1 712 cm^-1谱峰信号最强且位置稳定,振动归属为碳碳双键伸缩振动,该振动归属引起的特征峰可以作为木质素大分子最主要的信号特征;1 642 cm^-1谱峰信号振动归属为芳香环骨架振动,仅受芳香环甲基数量影响产生劈裂,该振动归属引起的...     

Density functional theory study of structural stability for gas hydrate

Using the first-principles method based on the density functional theory(DFT),the structures and electronic properties of different gas hydrates(CO_2,CO,CH_4,and H_2) are investigated within the generalized gradient approximation.The structural stability of methane hydrate is studied in this paper.The results show that the carbon dioxide hydrate is more stable than the other three gas hydrates and its binding energy is-2.36 e V,and that the hydrogen hydrate is less stable and the binding energy is-0.36 e V.Water cages experience repulsion from inner gas molecules,which makes the hydrate structure more stable.Comparing the electronic properties of two kinds of water cages,the energy region of the hydrate with methane is low and the peak is close to the left,indicating that the existence of methane increases the stability of the hydrate structure.Comparing the methane molecule in water cages and a single methane molecule,the energy of electron distribution area of the former is low,showing that the filling of methane enhances the stability of hydrate structure.     

Ⅱ-Ⅵ族化合物原子间两体势的第一性原理研究

本文采用基于第一性原理的Hartree-Fork (HF)方法和密度泛函理论(DFT)计算了CdS、CdSe、CdTe、HgTe等Ⅱ-Ⅵ族化合物的两体相互作用势,并与实验数据进行了比较.分析了计算中基组对计算结果的影响,以及各种近似方法的优缺点.采用Lennard-Jones势、Born-Mayer势和Morse势函数分别对势能值进行拟合,结果表明采用Morse势拟合的势能曲线与计算结果符合最好,说明普遍应用于共价分子的Morse势也同样适用于对Ⅱ-Ⅵ族二聚体的两体势描述.