直流磁控溅射Cr-Cr2O3复合金属陶瓷薄膜光学特性研究

采用直流反应磁控溅射技术在不同靶电流条件下制备了Cr-Cr₂O₃金属陶瓷薄膜,并利用椭偏仪测量了薄膜的光学常数。采用修正的 M-G (Maxwell-Gannett)理论对不同靶电流条件下沉积的Cr-Cr₂O₃金属陶瓷薄膜的光学常数进行了理论计算,并将理论计算结果与实验数据进行了比较。结果表明：随着靶电流的增加,膜层中金属微粒体积百分比增加,金属微粒的平均半径随之增加,且金属微粒逐渐趋于扁圆形,理论计算结果与实验结果吻合较好。     

雨介质的等效介电常量模型

利用系统辨识法研究了雨介质的介电常量,分别得到了毫米波段雨介质的雨强等效介电常量模型和频率等效介电常量模型,利用模型计算雨衰减的结果与有关文献完全一致,表明所得模型实用有效;利用雨强等效介电常量模型得到的电磁波的交叉去极化与文献基本一致.     

应变作用下量子顺电材料EuTiO3的磁电性质

由于磁性和介电性质的强烈耦合, 量子顺电材料EuTiO₃材料的研究近来倍受人们的关注. 本文通过运用基于密度泛函理论的第一性原理计算研究了量子顺电(PE) 材料EuTiO₃的磁性和电子结构, 分析了应变对磁性和结构相变的作用, 从而探讨了该材料中可能的磁电耦合机理. 结果发现, 在无应变状态下, EuTiO₃处于顺电立方-G型反铁磁性态, 而对于c轴方向的无论张应变还是压应变, 当应变增加到一定程度时, 由于Ti 3d空轨道与周围O 2p 电子的杂化平衡被打破, EuTiO₃将相变到铁电( FE) 四方-铁磁结构, 显示了强烈的自旋-晶格耦合效应.     

CdSxSe1-x半导体微晶掺杂玻璃在抗共振环APM激光器中不能压窄脉

本文对具有较大非线性系数,较快非线性响应和回复时间的CdS_xSe_1-x半导体微晶掺杂玻璃能否在挽共振环(亦称为非谐振环)APM激光器中有效地压缩脉宽等问题做了详尽的理论与实验的切耐与分析。理论计算与实验研究的结果均表明:在抗共振环APM激光器中,应用CdS_xSe_1-x半导体微晶掺杂玻璃不能使超短光脉冲宽度被压窄。     

CH4-O2-N2预混气体爆炸二维数值模拟

 利用CFD软件,基于ISAT算法和简化的甲烷氧化基元反应模型,建立了CH₄-O₂-N₂预混气体的二维湍流爆炸模型。数值计算结果表明,该模型较好地模拟了CH₄-O₂-N₂预混气体在高温气团作用下的点火、燃烧和爆炸过程。计算中,考察了高温点火气团的初始温度和混合气体初始组分对CH₄-O₂-N₂预混气体燃烧和爆炸过程的影响。结果表明：高温气团的初始温度对CH₄-O₂-N₂预混气体的点火延迟时间和燃烧初始阶段有重要影响,但对CJ爆燃没有影响;惰性气体N₂的加入,降低了混合气体的反应活性,导致点火延迟时间增大,燃烧反应速度、爆炸超压和重要自由基浓度都随之减小。相同条件下爆炸超压峰值的计算结果与实验测量结果符合较好。     

平面冲击波高速撞击下Zr41Ti14Cu12.5Ni10Be22.5大块非晶合金的损伤与断裂

 利用二级轻气炮研究了在平面冲击波高速撞击下，Zr₄₁Ti₁₄Cu_12.5Ni₁₀Be_22.5大块非晶合金的损伤与断裂行为。实验结果表明：在高速冲击压缩下，大块非晶合金断裂面的角度小于通常压缩情况的角度，这是由高速撞击下材料极高的应变速率决定的；极高的应变速率变形和局域绝热剪切加热造成局部熔化；在温度和压力的共同作用下，非晶合金发生晶化现象。     

AlxGa1-xAs/AlyGa1-yAs微腔中的激子吸收增强效应

文章采用Al_xGa_1-xAs/Al_yGa_1-yAs微腔结构,研究了微腔中激子的吸收行为,在室温下观察到了激子吸收的增强效应,激子的峰值吸收强度是自由空间中激子吸收强度的2,6倍;我们从激子与光波场相互作用和腔中模函数的分布建立了计算.激子先吸收的模型,文中给出的微腔结构的数值计算表明激子的吸收增强与实验结果相一致;数值计算表明,微腔中激子吸收的强弱不仅与上、下两腔镜的反射率和腔长有关,而且还取决于量子阱在腔中的位置.     

FeSiF66H2O晶体的基态能级和零场分裂参量

由单晶的中子衍射方法得到FeS_iF₆6H₂O的晶体结构,这种晶体结构可以用S_iF^6-和Fe(H₂O)⁺⁺两个离子来描述,而局域三角对称的Fe(H₂O)⁺⁺离子反映了这种晶体的主要光谱性质利用不可约张量的理论,构成了晶体场和自旋轨道相互作用哈密顿完全对角化矩阵因此,由完全对角化的晶体场和自旋轨道相互作用哈密顿矩阵和电子顺磁共振的理论公式来求出晶体FeS_iF₆6H₂O中Fe²⁺离子的电子顺磁共振零场分裂参量D和Fa并研究了低自旋³L态对电子顺磁共振(EPR)零场分裂参量的贡献结果显示低自旋³L态对电子顺磁共振的零场分裂参量的贡献是较强的理论计算的结果与实验值是相符的.     

Nd∶KY(WO4)2和Nd∶KG(WO4)2晶体吸收光谱性能分析

通过研究分析钨酸盐晶体Nd∶KY(WO₄)₂和Nd∶KG(WO₄)₂在室温下的吸收光谱，发现这2种晶体具有作为激光晶体的优良特性。根据Judd-Ofelt理论和测试所得的吸收光谱及数据，用VC++编程计算出晶体的谱线强度、振子强度、吸收截面等，拟合得Nd³⁺离子的3个晶场调节参数Ω_λ(λ=2，4，6)的值，并从理论上计算了自发跃迁几率、能级寿命、荧光分支比和积分发射截面。从计算得出的荧光分支比β可以看出，Nd∶KY(WO₄)₂(β_1060nm=0.4380)和Nd∶KG(WO₄)₂(β_1060nm=0.4618)晶体荧光分支比都较大，计算了该晶体的X=Ω₄/Ω₆，并将其X值与其他晶体的X值加以比较，Nd∶KY(WO₄)₂和Nd∶KG(WO₄)₂均易于实现1.06μm激光输出，适合作为LD泵浦的钨酸盐晶体激光器。     

关于Pt偶同位素的i13/2中子对

本文对偶Pt同位素i13/2中子对作了一个较细致的系统的分析. 实验数据和用不同κ、μ参数所得到的Nillson推转模型结果间的比较, 给出如下重要性质: 1) 改善的κ、μ参数能够很好符合¹⁸⁵Au数据, 对Pt同位素一般地似乎也是合适的, 但尚需更多的实验与理论数据检验. 2)仅仅有νi_13/2排列不能解释¹⁸⁴Pt中大的上弯现象, 而πh_9/2排列应该同样也起作用. 3)实验数据与理论计算之间的偏离表明, 一种包括ε₂, ε₄及γ三维势能面的计算是必需的.     

Influence of the Degree of Severe Plastic Strain and Heating on the Structural Evolution of a Copper Composite

The structure of a Cu + 0.5 wt. % Al₂O₃ composite subjected to severe plastic torsional strain in different regimes is studied by the methods of electron microscopy and calorimetry and by measuring the microhardness. The parameters of severe plastic strain resulting in the formation of very homogeneous nanostructures in the copper composite at room temperature are determined. Effects of the applied pressure and of the number of revolutions upon torsional strain on the microhardness of the material are investigated. It is demonstrated that the average grain size of the composite structure decreases with increasing degree of strain, and predominantly low-angle disorientations are transformed into large-angle ones. The influence of annealing on changes in the structure of samples after 5 revolutions at a pressure of 6 GPa is studied. Exothermic peaks are established for samples heated with a constant rate, and their activation energies are found.     

纤锌矿GaN/AlxGa1-xN应变柱形量子点中杂质态结合能及其压力效应

考虑应变及流体静压力,在有效质量近似下,利用变分法计算了无限高GaN/Al<,x>Ga<,1-x>N应变柱形量子点中类氢杂质结合能.结果表明,在量子点尺寸较小情况下,应变增加了杂质态结合能;而在量子点尺寸较大情况下,应变降低了杂质态结合能.随着Al摩尔分数的增加,杂质态结合能减小.杂质态结合能随着流体静压力的增加而增大...     

Pressure-induced phase transition in wurtzite ZnS: An ab initio constant pressure study

We study the pressure-induced phase transition of wurtzite ZnS using a constant pressure ab initio technique. A first-order phase transition into a rocksalt state at 30–35 GPa is observed in the constant pressure simulation. We also investigate the stability of wurtzite (WZ) and zinc-blende (ZB) phases from energy–volume calculations and Gibbs free energies at zero temperature and find that both structures show nearly similar equations of state and transform into a rocksalt structure around 14 GPa, in agreement with experiments. Additionally, we examine the influence of pressure on the electronic structure of the wurtzite and zinc-blende ZnS crystals and find that their band gap energies exhibit similar tendency and increase with increasing pressure. The calculated pressure coefficients and deformation potential are found to be comparable with experiments.     

Lattice-switch monte carlo method

We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a candidate configuration of the other by "switching" one set of lattice vectors for the other, while keeping the displacements with respect to the lattice sites constant. The sampling of the displacement configurations is biased, multicanonically, to favor paths leading to gateway arrangements for which the Monte Carlo switch to the candidate configuration will be accepted. The configurations of both structures can then be efficiently sampled in a single process, and the difference between their free energies evaluated from their measured probabilities. We explore and exploit the method in the context of extensive studies of systems of hard spheres. We show that the efficiency of the method is controlled by the extent to which the switch conserves correlated microstructure. We also show how, microscopically, the procedure works: the system finds gateway arrangements which fulfill the sampling bias intelligently. We establish, with high precision, the differences between the free energies of the two close packed structures (fcc and hcp) in both the constant density and the constant pressure ensembles.     

应变纤锌矿GaN/A10.15Ga0.85N柱形量子点的光学性质:流体静压力效应

在有效质量近似下,考虑强的内建电场和应变对材料参量的影响,变分研究了流体静压力对有限高势垒应变纤锌矿GaN/Al_0.15Ga_0.85N柱形量子点中重空穴激子的结合能、发光波长和电子空穴复合率的影响.数值结果表明,激子结合能和电子空穴复合率随流体静压力的增大而近线性增大,发光波长随流体静压力的增大而单调减小.在量子点尺寸较小的情况下,流体静压力对激子结合能和电子空穴复合率的影响更明显.由于应变效应,为了获得有效的电子-空穴复合过程,GaN量子点的高度必须小于5.5 nm.     

Simultaneous effects of pressure and temperature on donors in a GaAlAs/GaAs quantum well

The ground state and a few excited state energies of a hydrogenic donor in a quantum well are computed in the presence of pressure and temperature. The binding energies are worked out for GaAs/ Ga_1−xAl_xAs structures as a function of well size when the pressure and temperature are applied simultaneously. A variational approach within the effective mass approximation is considered. The results show that for a constant applied pressure, an increase in temperature results in a decrease in donor impurity binding energy while an increase in the pressure for the same temperature enhances the binding energy. When the pressure and temperature are applied simultaneously the binding energy decreases as the well width increases. In all the cases, it is observed that there is an increase in the binding energy due to the decrease in the quantum well size and in the dielectric constant whereas the effects of temperature on the effective mass are minimal.     

固体氢的压缩行为

 同时考虑分子的平动与转动自由度，用等温等压系综的路径积分蒙特卡罗方法研究了固体氢的状态方程。在有实验数据的区域，计算结果同实验结果符合很好，在无实验数据的超高压区域，计算结果同实验的外推结果符合。为了定量研究零点运动，还计算了体系的能量。     

Anisotropic Migration of Defects under Strain Effect in BCC Iron

The basic properties of defects(self-interstitial and vacancy) in BCC iron under uniaxial tensile strain are investigated with atomic simulation methods. The formation and migration energies of them show different dependences on the directions of uniaxial tensile strain in two different computation boxes. In box-1, the uniaxial tensile strain along the100direction influences the formation and migration energies of the110dumbbell but slightly affects the migration energy of a single vacancy. In box-2, the uniaxial tensile strain along the 111 direction influences the formation and migration energies of both vacancy and interstitials. Especially, a 110 dumbbell has a lower migration energy when its migration direction is the same or close to the strain direction, while along these directions, a vacancy has a higher migration energy. All these results indicate that the uniaxial tensile strain can result in the anisotropic formation and migration energies of simple defects in materials.     

Pressure and temperature dependences of the ionic conductivities of cubic and orthorhombic lead fluoride (PbF2)

A detailed study of the effects of temperature and hydrostatic pressure on the ionic conductivity of PbF₂ in both the cubic (Fm3m-O_h⁵) and orthorhombic (Pmnb-V_2h¹⁶) phases was performed with some emphasis on the changes in conductivity accompanying the transition between the two phases. Both phases exhibit relatively high conductivities and become supersonic conductors at high temperatures. As a function of temperature, the conductivity in both phases exhibits a number of activated regions (or stages). Measurements on a variety of samples with different impurities, along with earlier published data, have allowed a determination of the conduction mechanism in the various stages. The activation energies for the motion of F^? ion vacancies and interstittals as well as the formation energies of Frenkel defects in the two phases were determined. These energies are relatively small, compared, e.g. with other crystals having the fluorite structure (Fm3m-O_h⁵), and this can be explained in terms of the large dielectric constants and relatively soft phonons in PbF₂. The conductivity decreases with pressure in all stages, primarily as a result of the increase in activation energies. The pressure results allow a determination of the activation volumes associated with the various conduction mechanisms. The magnitudes of these volumes (～2–7 cm³/mole) are consistent with values determined from either the strain energy model or an approximate dynamical model. Differences in the activation volumes for the different conduction mechanisms and between the two phases can be qualitatively understood on the basis of the details of the crystal structures.     

The Born repulsive parameters and dielectric behaviour of alkali halides

The dependence of the Born repulsive parameters of alkali halides on elastic and dielectric data has been discussed. The values of hardness parameter in alkali halides have been recalculated using the revised values of van der Waals energies. It is observed that the two sets of hardness parameter corresponding to elastic and dielectric data differ from each other but become compatible if an effective charge parameter for the ions is introduced. Its usefulness has been demonstrated by calculating the strain derivative of static dielectric constant of alkali halides.