Zr-4合金压缩形变行为的研究

密排六方结构的Zr呈现弹塑性各向异性,轧制工艺会使材料内部产生晶间应力.准确地评估Zr合金内部的晶间应力分布并明确其微观形变机制,对其服役能力和使用寿命的准确评判具有重要的科学意义和应用价值.利用中子原位衍射技术结合弹塑性自洽(EPSC)模拟分析了Zr-4合金的压缩形变行为,加载方式为沿轧板厚度方向压缩.研究中辅以非原位的背散射电子衍射测试进行织构演化分析及透射电镜(TEM)测试分析缺陷形态.EPSC模拟可以定量地给出不同形变量下的形变机制,并且计算结果可由TEM实验佐证.研究表明:当形变量较小(0.55%)时,柱面{10ˉ10}?11ˉ20?(?a?型)滑移起主导作用;随着塑性形变量的增加,锥面滑移的作用增强,且锥面{10ˉ11}?11ˉ23?(?c+a?型)滑移的作用大于柱面{10ˉ10}?11ˉ20?(?a?型)滑移,少量的锥面{10ˉ11}?11ˉ20?(?a?型)和{10ˉ12}?11ˉ20?(?a?型)滑移也存在.     

Comparative study of different properties of GaN films grown on(0001) sapphire using high and low temperature AlN interlayers

Comparative study of high and low temperature AlN interlayers and their roles in the properties of GaN epilayers prepared by means of metal organic chemical vapour deposition on (0001) plane sapphire substrates is carried out by high resolution x-ray diffraction, photoluminescence and Raman spectroscopy. It is found that the crystalline quality of GaN epilayers is improved significantly by using the high temperature AlN interlayers, which prevent the threading dislocations from extending, especially for the edge type dislocation. The analysis results based on photoluminescence and Raman measurements demonstrate that there exist more compressive stress in GaN epilayers with high temperature AlN interlayers. The band edge emission energy increases from 3.423~eV to 3.438~eV and the frequency of Raman shift of $E_{2 }$(TO) moves from 571.3~cm$^{ - 1}$ to 572.9~cm$^{ - 1}$ when the temperature of AlN interlayers increases from 700~$^{\circ}$C to 1050~$^{\circ}$C. It is believed that the temperature of AlN interlayers effectively determines the size, the density and the coalescence rate of the islands, and the high temperature AlN interlayers provide large size and low density islands for GaN epilayer growth and the threading dislocations are bent and interactive easily. Due to the threading dislocation reduction in GaN epilayers with high temperature AlN interlayers, the approaches of strain relaxation reduce drastically, and thus the compressive stress in GaN epilayers with high temperature AlN interlayers is high compared with that in GaN epilayers with low temperature AlN interlayers.     

Judd--Ofelt analysis of spectra and experimental evaluation of laser performance of Tm3+ doped Lu2SiO5 crystal

This paper reports that the Tm^3＋：Lu2SiO5 （Tm：LSO） crystal is grown by Czochralski technique. The roomtemperature absorption spectra of Tm：LSO crystal are measured on a b-cut sample with 4 at.% thulium. According to the obtained Judd-Ofelt intensity parameters Ω2=9.3155×10^-20 cm^2, Ω4=8.4103×10^-20 cm^2, Ω6=1.5908×10^-20 cm^2, the fluorescence lifetime is calculated to be 2.03 ms for ^3F4 → ^3H6 transition, and the integrated emission cross section is 5.81×10^-18 cm^2. Room-temperature laser action near 2μm under diode pumping is experimentally evaluated in Tm：LSO. An optical-optical conversion efficiency of 9.1% and a slope efficiency of 16.2% are obtained with continuouswave maximum output power of 0.67 W. The emission wavelengths of Tm：LSO laser are centred around 2.06μm with spectral bandwidth of -13.6 nm.     

单晶铜纳米线屈服机理的原子模拟研究

采用分子静力学方法模拟了〈100〉单晶铜纳米线的拉伸变形过程,研究了纳米线屈服的机理. 结果表明：1） 纳米线初始屈服通过部分位错随机激活的{111}〈112〉孪生实现,后继屈服通过{111}〈112〉部分位错滑移实现;2） 纳米线变形初期不同滑移面上的部分位错在两面交线处相遇形成压杆位错,变形后期部分位错在刚性边界处塞积,两者都阻碍位错滑移,引起一定的强化作用. 关键词： 纳米线 屈服 位错 分子静力学     

Equilibrium critical thickness for a wurtzite InGaN/GaN heterostructure

We present a finite element model to simulate a combined strained In_xGa_1−xN/GaN heterostructure and an edge misfit dislocation on the basal {0001} slip plane, taking the anisotropic elasticity into account. The introduction of a misfit dislocation partially relaxes the misfit strain. The model directly gives the residual strain, which is the exact strain field stored in the system after relaxation. The critical thickness is then determined based on an overall energy minimization approach including the dislocation core contribution. Compared with the results from other methods and available experimental data, our approach is appropriate for describing the critical thickness of the wurtzite InGaN/GaN material system.     

The influence of SixNy interlayer on GaN film grown on Si(111) substrate

A method to drastically reduce dislocation density in a GaN film grown on an Si(111) substrate is newly developed. In this method, the Si_xN_y interlayer which is deposited on an AlN buffer layer in situ is introduced to grow the GaN film laterally. The crack-free GaN film with thickness over 1.7 micron is grown on an Si(111) substrate successfully. Synthesized GaN epilayer is characterized by X-ray diffraction (XRD), atomic force microscope (AFM), and Raman spectrum. The test results show that the GaN crystal reveals a wurtzite structure with the <0001> crystal orientation and the full width at half maximum of the X-ray diffraction curve in the (0002) plane is as low as 403 arcsec for the GaN film grown on the Si substrate with an Si_xN_y interlayer. In addition, Raman scattering is used to study the stress in the sample. The results indicate that the Si_xN_y interlayer can more effectively accommodate the strain energy. So the dislocation density can be reduced drastically, and the crystal quality of GaN film can be greatly improved by introducing Si_xN_y interlayer.     

Influence of Ⅴ/Ⅲ ratio on the structural and photoluminescence properties of In0.52AlAs/In0.53GaAs metamorphic high electron mobility transistor grown by molecular beam epitaxy

A series of metamorphic high electron mobility transistors （MMHEMTs） with different Ⅴ/Ⅲ flux ratios are grown on CaAs （001） substrates by molecular beam epitaxy （MBE）. The samples are analysed by using atomic force microscopy （AFM）, Hall measurement, and low temperature photoluminescence （PL）. The optimum Ⅴ/Ⅲ ratio in a range from 15 to 60 for the growth of MMHEMTs is found to be around 40. At this ratio, the root mean square （RMS） roughness of the material is only 2.02 nm; a room-temperature mobility and a sheet electron density are obtained to be 10610.0cm^2/（V.s） and 3.26×10^12cm^-2 respectively. These results are equivalent to those obtained for the same structure grown on InP substrate. There are two peaks in the PL spectrum of the structure, corresponding to two sub-energy levels of the In0.53Ga0.47As quantum well. It is found that the photoluminescence intensities of the two peaks vary with the Ⅴ/Ⅲ ratio, for which the reasons are discussed.     

晶体相场法研究应力状态及晶体取向对微裂纹尖端扩展行为的影响

采用晶体相场模拟研究了单向拉伸作用下初始应力状态、晶体取向角度对单晶材料内部微裂纹尖端扩展行为的影响, 以(111)晶面上的预制中心裂纹为研究对象探讨了微裂纹尖端扩展行为的纳观机理, 结果表明: 微裂纹的扩展行为主要发生在<011>(111)滑移系上, 扩展行为与扩展方向与材料所处的初始应力状态及晶体取向紧密相关. 预拉伸应力状态将首先诱发微裂纹尖端生成滑移位错, 进而导致晶面解理而实现微裂纹尖端沿[011]晶向扩展, 扩展到一定程度后由于位错塞积, 应力集中, 使裂纹扩展方向沿另一滑移方向[101], 并形成锯齿形边缘; 预剪切应力状态下, 微裂纹尖端首先在[101]晶向解理扩展, 并诱发位错产生, 形成空洞聚集型长大的二次裂纹, 形成了明显的剪切带; 预偏变形状态下微裂纹尖端则直接以晶面解理形式[101]在上进行扩展, 直至断裂失效; 微裂纹尖端扩展行为随晶体取向不同而不同, 较小的取向角度会在裂纹尖端形成滑移位错, 诱发空位而形成二次裂纹, 而较大的取向角下的裂纹尖端则以直接解理扩展为主, 扩展方向与拉伸方向几近垂直.     

集中力作用下硅中位错结构

本文用化学侵蚀法研究了硅单晶样品在800—1000℃印压得到的位错“花结”。实验结果说明:印压产生的位错分布在{111}滑移面上;位错线的取向大部分是<110>或<112>方向。分析并观察到在压印下有两种位错环,一种是柏格斯矢量沿<110>方向并平行于(111)印压面;一种是柏格斯矢量沿<110>方向并与印压面相交。对位错环的结构进行了分析。     

Effects of exchange interaction and spin-fluctuation on the magnetic and magneto-optic properties of NdF3

The exchange interaction between the electrons in the different magnetic ions and the spin-fluctuation of the magnetic ions exist in the paramagnetic media NdF3. The exchange interaction between the electrons in the different magnetic ions may be equivalent to an effective field Hin that is in direct proportion to the magnetization M. The spin-fluctuation of the magnetic ions leads the coefficient of the effective field to vary with temperature. The effective field is given as Hin = -（0.75 ＋ 0.22T） × 10^-5M in NdF3. When the secondary crystal field effect is taken into account, the magnetic susceptibility and Verdet constant are calculated for NdF3 by means of the effective field Hin and the applied field He. The calculated results are in agreement with the measured ones.     

γ-TiAl金属间化合物面缺陷能的分子动力学研究

运用分子动力学方法，对γ-TiAl金属间化合物的面缺陷能(层错能和孪晶能)进行了研究. 计算得到γ-TiAl不同滑移系(或孪生系)的整体堆垛层错能曲线，结果表明，γ-TiAl较一般fcc晶体结构的金属可动滑移系(孪生系)的数量减少，在外界条件下呈脆性. 研究孪生系(1/6)〈112〉{111}的弛豫的整体堆垛层错(GSF)能和整体孪晶(GTF)能曲线，对不稳定层错能γ_usf、稳定层错能γ_sf和不稳定孪晶能γ_usf值进行分析，可以预知， γ-TiAl的主要变形机理为孪生系(1/6)〈112〉{111}的孪生和普通滑移系(1/6)〈110〉{111}的滑移，以及超滑移系(1/2)〈011〉{111}的滑移. 关键词： γ-TiAl')" href="#">γ-TiAl 堆垛层错能 孪晶能 分子动力学     

BiOCl{001}表面原子与电子结构的第一性原理研究

基于密度泛函理论的第一性原理方法研究了BiOCl{001}的三种不同终端面({001}-1Cl, {001}-BiO 和{001}-2Cl)的表面弛豫、能带结构、电子态密度和表面能. 计算结果表明: {001}-1Cl, {001}-BiO和{001}-2Cl表面均发生明显弛豫, 而在双Cl原子层处的层间距变化较大, 但未出现振荡弛豫现象, 其中{001}-1Cl表面弛豫较小. 与体相BiOCl电子结构相比, BiOCl{001}面具有较窄的带隙宽度, 并呈现较强局域性:对于{001}-BiO表面, 其导带与价带均往低能方向发生较大移动, 并且在导带底部出现表面态; 而{001}-2Cl表面的表面态主要出现在价带顶; {001}-1Cl表面的带隙中则无表面态产生; 表面态的出现导致{001}-BiO面和{001}-2Cl面带隙明显减小. BiOCl{001}三种终端表面的表面能分析结果表明, {001}-1Cl表面的表面能最小(0.09206 J·m^-2), 结构最稳定, 而{001}-BiO表面和{001}-2Cl表面的表面能分别为2.392和2.461 J·m^-2. 理论预测{001}-BiO表面和{001}-2Cl表面具有较高的活性, 但在BiOCl晶体生长过程中不易暴露. 本文计算结果为实验获得BiOCl高活性面{001}给予了基础理论解释, 进一步为BiOCl新型光催化材料的应用研究提供理论指导. 关键词： BiOCl{001}表面 表面弛豫 表面能 第一性原理     

First-principles investigation of BAs and BxGa1-xAs alloys

First-principles investigation of BAs and BxGa1-xAs alloys Using first-principles calculations in the generalized gradient approximation, the electronic properties of BAs and BxGa1-xAs alloys are studied. At the Brillouin-zone centre, the lowest conduction band is the three-degenerate p-like Г15c state rather than s-like Г1c state, and the conduction band minimum （CBM） is along the A line between the Г and X points-at approximately 11/14（1,0,0）2π/a. With boron content at 0%-18.75%, BxGa1-xAs alloys have a small （2.6 eV） and relatively composition-independent band-gap bowing parameter, the band-gap increases monotonically by -18meV/B% with increasing boron content. In addition, the formation enthalpies of mixing for BxGa1-xAs alloys with boron content at 6.25% and 12.5% are calculated, and the large formation enthalpies may explain the difficulty in alloying boron to GaAs.     

Spontaneous magnetization and resistivity jumps in bilayered manganite （La0.8Eu0.2）4/3Sr5/3Mn2O7 single crystals

Owing to the inhomogeneous state resulting from the doping of a small number of Eu ions into Laa/3Sr5/3Mn2O7, from the resulting single crystal （La0.8Eu0.2）a/3Sr5/3Mn2O7 we have observed the magnetization jump, the resistivity jump, as well as the relaxation phenomena. For （Lao.sEuo.2）a/3Sr5/3Mn2O7, it has a very delicate ground state due to the interplays among spin, charge, orbital, lattice degrees of freedom. Consequently, the magnetization state is sensitive to temperature, magnetic field, as well as time. Meanwhile, the evolution of the magnetization with time shows a spontaneous jump when both the temperature and the magnetic field are constant. Similar step-like behaviours are also observed in resistivity. All these results suggest that Eu doping can greatly modulate the physical properties of Laa/3Sr5/3Mn2O7 and cause such interesting behaviours.     

GaN layers with different polarities prepared by radio frequency molecular beam epitaxy and characterized by Raman scattering

GaN layers with different polarities have been prepared by radio-frequency molecular beam epitaxy (RF-MBE) and characterized by Raman scattering. Polarity control are realized by controlling Al/N flux ratio during high temperature AlN buffer growth. The Raman results illustrate that the N-polarity GaN films have frequency shifts at $A_{1}$(LO) mode because of their high carrier density; the forbidden $A_{1}$(TO) mode occurs for mixed-polarity GaN films due to the destroyed translation symmetry by inversion domain boundaries (IDBS); Raman spectra for Ga-polarity GaN films show that they have neither frequency shifts mode nor forbidden mode. These results indicate that Ga-polarity GaN films have a better quality, and they are in good agreement with the results obtained from the room temperature Hall mobility. The best values of Ga-polarity GaN films are 1042 cm$^{2}$/Vs with a carrier density of 1.0$\times $10$^{17}$~cm$^{ - 3}$.     

Extended planar boundary inclinations in fcc single crystals and polycrystals subjected to plane strain deformation

When fcc single crystals with high-symmetry crystal orientations are deformed to moderate strains by rolling, tension or channel die compression, long dislocation boundaries inclined to the extension axis form. Similarly, long dislocation boundaries are often found in grains embedded in polycrystals deformed in the same manner. These extended planar boundaries (EPBs) are characteristically -30-40° from the extension direction and contain the transverse specimen axis. The objective of the present article is to demonstrate that EPBs formed during plane strain deformation are parallel to equivalent slip planes, a pair of hypothetical slip systems used for analyses of the strain and crystal rotation components in place of the larger number of physical slip systems. The coincidence of EPBs and equivalent slip plane inclinations is shown to account for persistent observations of EPBs in the angle range -30-40° from the rolling direction, in rolled single crystals of various initial orientations. The tendency of EPBs towards tilt or twist boundary character can also be rationalized on the basis of the equivalent slip system concept and consideration of the dislocation types available to be incorporated into EPBs.     

The effect of doped ions on single-molecule magnets of the Mn12-Ac family

This paper investigates the single-molecule magnets of pure and Cr/Fe-doped Mn12-Ac. The components of the mixed crystals are identified by AC susceptibility technique. The ground-state spin and anisotropy parameters of doped Mn12-Ac are obtained： （i） MnllCr-Ac （S=19/2, D=0.62K, B=0.0009K, A=63K）, and （ii） Mn11Fe-Ac （S=21/2, D=0.39 K, B=0.001 K, △=55 K）. The single-ion origin of the magnetic anisotropy is discussed.     

Deposition mechanism of nano-structured single-layered C36 film on a diamond （100） crystal plane

The Brenner-LJ potential is adopted to describe the interaction between C36 clusters and diamond surface, and the deposition mechanism of multi-C36 clusters on the diamond surface is also studied by using the method of molecular dynamics simulation. The simulation results show that the competition effects of two interactions, i.e. the interaction between cluster and cluster and the interaction between cluster and crystal plane, are studied, and then the influence of these competition effects on C36 cluster deposition is analysed. The finding is that when an incident energy is appropriately chosen, C36 clusters can be chemically adsorbed and deposited steadily on the diamond surface in the form of single-layer, and in the deposition process the multi-C36 clusters present a phenomenon of energy transmission. The experimental result shows that at a temperature of 300K, in order to deposit C36 clusters into a steady nanostructured single-layered film, the optimal incident energy is between 10 and 18 eV, if the incident energy is larger than 18 eV, the C36 clusters will be deposited into an island nano-structured film.     

Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH（X^2∏） radical

This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH（X^2∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.     

Glide of dislocations in <1 1 1>{3 2 1} slip system: an atomistic study

Atomistic calculations are performed to investigate plastic slip in the <1?1?1>{3?2?1} system in body-centred cubic iron. Several modern interatomic potentials, developed over the last decade, are applied to compute the stacking fault γ-line energy in the {3?2?1} plane and the results are compared with the ab initio prediction. The applied potentials have shown strong deviations, but several potentials acquired good qualitative agreement with the ab initio data. Depending on the applied potential, the lowest value of the Peierls stress for the edge dislocation (ED) is 50 MPa (Ackland and Bacon from 1997) and the highest is 550 MPa (Dudarev and Derlet from 2005), while for the screw dislocation it is much higher, in the range 1–2 GPa. At finite temperature, however, the flow stress of the ED is found to decrease exponentially reaching a negligible value at about 200 K, irrespective of the applied potential. On the basis of the data obtained using Ackland–Mendelev potential from 2004, we conclude that the slip resistance of the <1?1?1>{3?2?1} system is in between the resistance of the <1?1?1>{1?1?0} and <1?1?1>{1?1?2} slip systems.