First-principles study of interphase Ni3Sn in Sn--Ni alloy for anode of lithium ion battery

This paper investigates the mechanism of Li insertion into interphase Ni3Sn in Ni-Sn alloy for the anode of lithium ion battery by means of the first-principles plane-wave pseudopotential. Compared with other phases, it is found that the Ni3Sn has larger relative expansion ratio and lower electrochemical potential, with its specific plateaus voltage around 0.3 eV when lithium atoms are filled in all octahedral interstitial sites, and the relative expansion ratio increasing dramatically when the lithiated phase transits from octahedral interstitial sites to tetrahedral interstitial sites. So this phase is a devastating phase for whole alloy electrode materials.     

Deceleration of a continuous-wave （CW） molecular beam with a single quasi-CW semi-Gaussian laser beam

We propose a promising scheme to decelerate a CW molecular beam by using a red-detuned quasi-cw semi-Gaussian laser beam （SGB）. We study the dynamical process of the deceleration for a CW deuterated ammonia （ND3） molecular beam by Monte-Carlo simulation method. Our study shows that we can obtain a ND3 molecular beam with a relative average kinetic energy loss of about 10% and a relative output molecular number of more than 90% by using a single quasi-cw SGB with a power of 1.5kW and a maximum optical well depth of 7.33mK.     

First-principles study of structural,electronic, and magnetic properties of Mn4XGe3 （X = Fe,Co,Ni）

In order to search for promising candidates for spintronic applications, this paper systematically studies three ternary compounds based on Mn5Ce3 by using a full-potential linearized augmented plane wave method within the density functional theory. Through structure optimization and electronic structure calculations, it finds that Mn4FeCe3 and MnaCoCe3 have much higher spin-polarization than original intermetallic compound Mn5Ce3, although the spin polarization of MnaNiCe3 is lower than that of Mn5Ce3. The calculated result is in agreement with experiment in the case of Mn4FeCe3. Both of them can be taken as promising candidates for spintronics applications because of their high spin-polarization and compatibility with semiconductors.     

Effect of Dy substitution on magnetic properties and magnetocaloric effects of Tb6Co1.67Si3 compounds

The magnetic and magnetocaloric properties of(Tb1-xDyx) 6 Co 1.67 Si 3(0 ≤ x ≤ 0.8) have been experimentally investigated.The compounds exhibit a Ce6Ni2Si3-type hexagonal structure and undergo a second-order magnetic transition.The Curie temperature decreases from ～ 187 K to 142 K as the content of Dy grows from 0 to 0.8.The maximal magnetic entropy change,for a field change of 0-5 T,varies between ～ 6.2 and ～ 7.4 J/kg.K,slightly decreasing when Dy is introduced.The substitution of Dy leads to a remarkable increase in refrigeration capacity(RC).A large RC value of ～ 626 J/kg is achieved for x = 0.4 under a field change of 0-5 T.     

Influence of patterned TiO2/SiO2 dielectric multilayers for back and front mirror facetson GaN-based laser diodes

Ridge InGaN multi-quantum-well-structure （MQW） edge-emitting laser diodes （LDs） were grown on （0001） sapphire substrates by low-pressure metal-organic chemical vapour deposition （MOCVD）. The dielectric TiO2/SiO2 front and back facet coatings as cavity mirror facets of the LDs have been deposited with electron-beam evaporation method. The reflectivity of the designed front coating is about 50% and that of the back high reflective coating is as high as 99.9%. Under pulsed current injection at room temperature, the influences of the dielectric facets were discussed. The threshold current of the ridge GaN-based LDs was decreased after the deposition of the back high reflective dielectric mirrors and decreased again after the front facets were deposited. Above the threshold, the slope efficiency of the LDs with both reflective facets was larger than those with only back facets and without any reflective facets. It is important to design the reflectivity of the front facets for improving the performance of GaN-based LDs.     

Electron spin resonance study of the Ba-doping manganite Nd0.5Sr0.5MnO3

We have performed magnetization measurements and electron spin resonance （ESR） on polycrystalline manganites of Nd0.5Sr0.5-xBaxMnO3 （x = 0.1）. Phase separation and phase transitions are observed from the susceptibility and the ESR spectra data. Between 260 K （～ Tc） and 185 K （～ TN）, the system coexists of the paramagnetic phase and the ferromagnetic （FM） phase. Between 185 K and 140 K, the system coexists of the FM phase and the antiferromagnetic （AFM） phase. These results indicate that the system has a very complex magnetic state due to the origin of the instability stemming from manganite Nd0.5Sr0.4Ba0.1MnO3 by partially substituting the larger Ba^2＋ ions for the smaller Sr^2＋ ions.     

Calculations of state-selective differential cross sections for charge transfer in collisions between O3+ and H2

The non-dissociative charge-transfer processes in collisions between O^3＋ and H2 are investigated by using the quantum-mechanical molecular-orbital coupled-channel （QMOCC） method. The adiabatic potentials and radial coupling matrix elements utilized in the QMOCC calculations are obtained with the spin-coupled valence-bond approach. Electronic and vibrational state-selective differential cross sections are presented for projectile energies of 0.1, 1.0 and 10.0eV/u in the H2 orientation angles of 45° and 89°. The electronic and the vibrational state-selective differential cross sections show similar behaviours： they decrease as the scattering angle increases, and beyond a specific angle the oscillating structures appear. Moreover, it is also found that the vibrational state-selective differential cross sections are strongly orientation-dependent, which provides a possibility to determine the orientations of molecule H2 by identifying the vibrational state-selective differential scattering processes.     

A b initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets

In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te （001） surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te （110）. This energy difference makes the preferential growth direction along the 〈 001 〉 direction. In addition, the higher surface energy of Bi2Te3 （110） and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer-Weber model is used. The theoretical results are in agreement with experimental observation.     

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.     

Comparative spectroscopic investigation of Yb-doped YAG, YSAG and YLaO3 transparent ceramics

Transparent Yb doped YAG, YSAG and YaLaO3 ceramics are fabricated by using the co-precipitation method. The spectral properties and thermal parameters of these Yb doped cubic phase transparent ceramics are compared, and their different and potential applications are also analysed. The absorption cross-section and the emission cross-section of these ceramics are measured and calculated. The essential properties of these materials especially for the rep-rated pulsed high-energy diode-pumped solid-state lasers are investigated. The results show that Yb doped YAG, YSAG and YaLaO3 are all suitable materials used for diode-pumped solid-state lasers.     

Superconductivity without dependence on valenceelectron density in Zn doped YBCO systems

This paper reports that the YBa2Cu3-xZnxO7-δ （x = 0-0.4） samples are researched by means of x-ray diffraction, calculations of binding energy, the positron experiments and variations of oxygen content. The results of simulated calculations, positron experiments and variations of oxygen content support the existence of cluster effect. Moreover, it is concluded that the cluster effect is an important factor on suppression of high-Tc cuprate superconductivity and the Tc does not depend on the density of valence electron directly.     

Compact efficient optical parametric generator internal to a Q-switched Nd:YVO4 laser with periodically poled MgO:LiNbO3

This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVOquasi-phase-matching, intracavity optical parametric generator, periodically poled MgO-doped lithium niobate (PPMgLN)Project supported by the National Natural Science Foundation of China (Grant Nos 10474071 and 60671036).4265K, 4260F, 4270This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVOquasi-phase-matching, intracavity optical parametric generator, periodically poled MgO-doped lithium niobate (PPMgLN)Project supported by the National Natural Science Foundation of China (Grant Nos 10474071 and 60671036).4265K, 4260F, 4270This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVOquasi-phase-matching, intracavity optical parametric generator, periodically poled MgO-doped lithium niobate (PPMgLN)Project supported by the National Natural Science Foundation of China (Grant Nos 10474071 and 60671036).4265K, 4260F, 4270This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVOquasi-phase-matching, intracavity optical parametric generator, periodically poled MgO-doped lithium niobate (PPMgLN)Project supported by the National Natural Science Foundation of China (Grant Nos 10474071 and 60671036).4265K, 4260F, 4270This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVOquasi-phase-matching, intracavity optical parametric generator, periodically poled MgO-doped lithium niobate (PPMgLN)Project supported by the National Natural Science Foundation of China (Grant Nos 10474071 and 60671036).4265K, 4260F, 4270This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVO$_{4}$ laser with periodically poled MgO:LiNbO₃(PPMgLN). With the Q-switch set at a repetition rate of 25kHz and the PPMgLN crystal operated at room temperature (25\du\,), the intracavity optical parametric generator threshold was reached as a diode pump power of 0.9\,W. A maximum signal output power of 0.34W with a pulse width of 25\,ns and a beam quality factor of 1.4 was obtained at an incident diode power of 3.4\,W, leading to a conversion efficiency of 10{\%} with a slope efficiency of 14.4{\%}. By varying the crystal temperature from 25 to 200\du, the output signal wavelengths were tuned in range of 1506--1565\,nm. Over a 30-minutes interval, the instability of the signal power was measured to be less than 1{\%}. In addition, the threshold pump intensity for the intracavity optical parametric generator is theoretically investigated, and the obtained result is in good agreement with the experimental results.     

Extraction of optical constants and thickness of nanometre scale TiO2 film

TiOTiO2 薄膜 沉积物 磁电管喷射系统 X射线 发射光谱TiO₂ thin films, pointwise constrained optimization approach, constrained nonlinear programming, optical constants, parameters extractionProject supported by Shanghai Municipal Commission for Science and Technology (Grant No 03DZ14025) and National Basic Research Program of China (Grant No 2006CB300406).3/4/2005 12:00:00 AM2005-03-042005-07-28TiO2 thin films were deposited on glass substrates by sputtering in a conventional rf magnetron sputtering system. X-ray diffraction pattern and transmission spectrum were measured. The curves of refraction index and extinction coefficient distributions as well as the thickness of films calculated from transmission spectrum were obtained. The optimization problem was also solved using a method based on a constrained nonlinear programming algorithm.     

Theoretical investigation on near-infrared and visible absorption spectra of nanometallic aluminium with oxide coating in nanoenergetic materials: size and shape effects

The effects of metal core dimension, oxide shell thickness and ellipsoid aspect ratio of Al-Al2O3 core-shell nanoparticles on the near-infrared and visible absorption spectra of nanocomposite Al-Al2O3/nitrocellulose（NC） film are investigated by numerical calculations. Both the size-dependent interband transitions and frequency-dependent free electron damping of the nanometallic aluminium are taken into account in the calculations. Oxidation effect of nanoaluminium is also analysed. It is shown that oxidation may enhance but may also reduce the optical absorption, depending on the excited light energy and initial dimension of nanoparticle. Metal core size and excited light energy dominate the absorption characteristic. The absorption ability of ellipsoidal nanoparticles is larger than that of spheroidal nanoparticles and increases by the square index as the aspect ratio increases. These calculations will provide some significant theoretical guidance for the preparation and laser ignition of nanoenergetic materials.     

Preparation and luminescence characteristics of Eu^2＋ activated silicate phosphor

This paper synthesizes the Sr2SiO4：Eu^2＋ phosphor by high temperature solid-state reaction. The emission spectrum of Sr2SiO4 ： Eu^2＋ shows two bands centred at 480 and 547 nm, which agree well with the calculation values of emission spectrum, and the location of yellow emission of Sr2SiO4 ： Eu^2＋ is influenced by the Eu^2＋ concentration. The excitation spectrum for 547 nm emission has two bands at 363 and 402 nm. The emission spectrum of white light emitting diodes （w-LEDs） based on Sr2SiO4 ： Eu^2＋ phosphor ＋ InGaN LED was investigated.     

Low-field electron emission from pinaster-like MoO2 nanoarrays as two-stage emitters

Low-field electron emission is obtained from the pinaster-like MoO2 nanoarrays. The turn-on field of the pinasterlike MoO2 nanoarrays is found to be as low as 2.39 V/μm with the current density of 10μA/cm2. The enhancement factor is extracted to be 3590 from the Fowler-Nordheim plot. These excellent emission properties are attributed to the special structure of the pinaster-like MoO2 nanoarrays and confirmed by the calculation in the frame of the two -stage model. Our results show that the pinaster-like MoO2 nanoarrays are promising candidate in realizing field emission displays.     

Magnetic properties and magnetocaloric effect in NdxLa1-xFe11.5Al1.5 compounds

Effects of Nd-doping on the magnetic properties and magnetocaloric effects （MCEs） of NdxLa1-xFe11.5Al1.5 have been investigated. Substitution of Nd leads to a weakening of the antiferromagnetic （AFM） coupling and an enhancement of the ferromagnetic （FM） coupling. This in turn results in a complex magnetic behaviour for Nd0.2La0.8Fe11.5Al1.5 characterized by the occurrence of two phase transitions at ～188 K （PM AFM） and ～159 K （AFM-FM）. As a result, a table-like MCE （9 J/kg.K） is found in a wide temperature range （160-185 K） for a field change of 0-5T around the transition temperature, as evidenced by both the magnetic and calorimetric measurements. Based on the analysis of low-temperature heat capacity, it is found that the AFM-FM phase transition modifies the electron density significantly, and the major contribution to the entropy change comes from the electronic entropy change.     

Dephasing of quantum tunnelling in molecular nanomagnets

Dephasing mechanism of quantum tunnelling in molecular magnets has been studied by means of the spin-coherentstate path integral in a mean field approximation. It is found that the fluctuating uncompensated transverse field from the dipolar-dipolar interaction between molecular magnets contributes a random phase to the quantum interference phase. The resulting transition rate is determined by the average tunnel splitting over the random phase. Such a dephasing process leads to the suppression of quenching due to the quantum phase interference, and to the steps due to odd resonances in hysteresis loop survived, which is in good agreement with experimental observations in molecular nanomagnets Fes and Mn12.     

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.     

Enhanced mechanical behaviour of lead zirconate titanate piezoelectric composites incorporating zinc oxide nanowhiskers

This paper reports that the lead zirconate titanate （PZT） piezoelectric composites incorporating zinc oxide nanowhiskers （ZnOw） were prepared by the conventional solid state processing. The whisker-dispersed PZT composites （PZT/ZnOw） presented a significant enhancement in the mechanical properties such as Young＇s modulus, tensile strength and compressive strength. Especially, the compressive strength increased from 153 MPa for the PZT to 228 MPa for the PZT/ZnOw composites. The reinforcement mechanism in strength of the composites was discussed. The me- chanical quality factors of the PZT/ZnOw composites increased considerably, while the piezoelectric constants and electromechanical coupling coefficient decreased slightly. The composites with good electrical and excellent mechanical properties are promising for further applications.