Isothermal crystallization in Ce70Ga6Cu24 bulk metallic glass

The isothermal crystallization behaviors in a newly developed CeGaCu bulk metallic glass have been investigated through the classic differential scanning calorimeter(DSC) method. It is found that the apparent activation energy(Ea) strongly depends on the fraction(x) of isothermal crystallization. Johnson-Mehl-Avrami(JMA) formula was used to analyze the mechanism of crystallization and the obtained Avrami exponent(n) was discovered to show an obvious correlation with the crystallization fraction x. With the help of the relation between Ea and n, the nucleation and growth activation energies, En and Eg, were estimated to be 214–304 kJ/mol and 91 kJ/mol, respectively. This result suggests that the main energy barrier against crystallization in the present glass should be the nucleation of nucleates, rather than the growth of crystals. Such a large En is also believed to be responsible for the good glass forming ability of the CeGaCu alloy.     

Energy feedback and synchronous dynamics of Hindmarsh–Rose neuron model with memristor

We analyze the energy aspects of single and coupled Hindmarsh–Rose(HR) neuron models with a quadratic flux controlled memristor. The energy function for HR neuron with memristor has been derived and the dynamics have been analyzed in the presence of various external stimuli. We found that the bursting mode of the system changes with external forcing. The negative feedback in Hamilton energy function effectively stabilizes the chaotic trajectories and controls the phase space. The Lyapunov exponents have been plotted to verify the stabilization of trajectories. The energy aspects during the synchronous dynamics of electrically coupled neurons have been analyzed. As the coupling strength increases, the average energy fluctuates and stabilizes at the point of synchronization. When the neurons are coupled via chemical synapse,the average energy variations show three important regimes: a fluctuating regime corresponding to the desynchronized, a stable region indicating synchronized and a linearly increasing regime corresponding to the amplitude death states have been observed. The synchronization transitions are verified by plotting the transverse Lyapunov exponents. The proposed method has a large number of applications in controlling coupled chaotic systems and in analyzing the energy change during various metabolic processes.     

Characterization and application in XRF of HfO_2-coated glass monocapillary based on atomic layer deposition

Coating a glass monocapillary x-ray optics with high-density film is a promising way to improve transmission characteristics. For a long time, it has been a challenge to coat a high-density film in the inside of monocapillary with an extremely high length-to-diameter ratio. In this work, Hf O2 film is deposited on the inner wall of a tapered glass monocapillary with length 9.9 cm, entrance diameter 596.4 μm, and exit diameter 402.3 μm by atomic layer deposition. The coated and uncoated monocapillaries are studied by the transmission process of x-rays with energy from 5 ke V to 100 ke V and the x-ray fluorescence(XRF) spectra of a Mo sample are detected. Improved transmission characteristics have been obtained for the Hf O_2-coated monocapillary. The energy upper limit of focused x-rays increases from 18.1 ke V to 33.0 ke V and the ‘penetration halo' is suppressed to some extent. The XRF spectrum presents two stronger peaks at ～ 17.4 ke V and～ 19.6 ke V which are considered as the characteristic x-rays of Mo K_α and Mo K_β. These results reveal that more higher energy x-rays from the W x-ray tube are totally reflected on the inner wall of the Hf O_2-coated glass monocapillary due to the increase of total reflection critical angle. This work is significant for more applications of monocapillary in higher energy x-ray field.     

Influences of annealing on structural and compositional properties of Al_2O_3 thin films grown on 4H–SiC by atomic layer deposition

Annealing effects on structural and compositional performances of Al_2O_3 thin films on 4H–Si C substrates are studied comprehensively. The Al_2O_3 films are grown by atomic layer deposition through using trimethylaluminum and H_2 O as precursors at 300?C, and annealed at various temperatures in ambient N_2 for 1 min. The Al_2O_3 film transits from amorphous phase to crystalline phase as annealing temperature increases from 750?C to 768?C. The refractive index increases with annealing temperature rising, which indicates that densification occurs during annealing. The densification and grain formation of the film upon annealing are due to crystallization which is relative with second-nearest-neighbor coordination variation according to the x-ray photoelectron spectroscopy(XPS). Although the binding energies of Al 2p and O 1s increase together during crystallization, separations between Al 2p and O 1s are identical between as-deposited and annealed sample, which suggests that the nearest-neighbour coordination is similar.     

Determination of activation energy of ion-implanted deuterium release from W–Y_2O_3

The retention and release of deuterium in W–2%Y_2O_3 composite materials and commercially pure tungsten after they have been implanted by deuterium plasma(flux ～ 3.71 × 10~(21) D/m~2·s, energy ～ 25 eV, and fluence up to 1.3 × 10~(26)D/m~2)are studied. The results show that the total amount of deuterium released from W–2%Y_2O_3 is 5.23 × 10~(20) D/m~2(2.5 K/min),about 2.5 times higher than that from the pure tungsten. Thermal desorption spectra(TDS) at different heating rates(2.5 K/min–20 K/min) reveal that both W and W–2%Y_2O_3 have two main deuterium trapped sites. For the low temperature trap, the deuterium desorption activation energy is 0.85 eV(grain boundary) in W, while for high temperature trap, the desorption activation energy is 1.57 eV(vacancy) in W and 1.73 eV(vacancy) in W–2%Y_2O_3.     

Effect of NO annealing on charge traps in oxide insulator and transition layer for 4H-SiC metal–oxide–semiconductor devices

The effect of nitric oxide(NO) annealing on charge traps in the oxide insulator and transition layer in n-type4H–Si C metal–oxide–semiconductor(MOS) devices has been investigated using the time-dependent bias stress(TDBS),capacitance–voltage(C–V),and secondary ion mass spectroscopy(SIMS).It is revealed that two main categories of charge traps,near interface oxide traps(Nniot) and oxide traps(Not),have different responses to the TDBS and C–V characteristics in NO-annealed and Ar-annealed samples.The Nniotare mainly responsible for the hysteresis occurring in the bidirectional C–V characteristics,which are very close to the semiconductor interface and can readily exchange charges with the inner semiconductor.However,Not is mainly responsible for the TDBS induced C–V shifts.Electrons tunneling into the Not are hardly released quickly when suffering TDBS,resulting in the problem of the threshold voltage stability.Compared with the Ar-annealed sample,Nniotcan be significantly suppressed by the NO annealing,but there is little improvement of Not.SIMS results demonstrate that the Nniotare distributed within the transition layer,which correlated with the existence of the excess silicon.During the NO annealing process,the excess Si atoms incorporate into nitrogen in the transition layer,allowing better relaxation of the interface strain and effectively reducing the width of the transition layer and the density of Nniot.     

Evaluation of Particle Numbers via Two Root Mean Square Radii in a 2-Species Bose–Einstein Condensate

The coupled Gross–Pitaevskii equations for two-species BEC have been solved analytically under the Thomas-Fermi approximation(TFA). Based on the analytical solution, two formulae are derived to relate the particle numbers N_A and N_B with the root mean square radii of the two kinds of atoms. Only the case that both kinds of atoms have nonzero distribution at the center of an isotropic trap is considered. In this case the TFA has been found to work nicely. Thus, the two formulae are applicable and are useful for the evaluation of N_A and N_B.     

Preparation and Optical Properties of SnO2／SiO2 Nanocomposite

SnO2/SiO2 nanocomposites have been prepared by the soaking-thermal-decomposing method, tin oxide nanoparticles are uniformly dispersed in the mesopores of silica. The optical absorption edge of the obtained nanocomposite presents a redshift compared with bulk tin oxide, With the increasing annealing temperature during the procedure of the sample preparation, the optical absorption edge of the sample moves to shorter wavelength (blueshift). These optical properties can be ascribed to the amorphous structure and band defects of surface layers of the tin oxide nanoparticles.     

Mid-infrared luminescence of Dy~(3+)-doped Ga_2S_3–Sb_2S_3–CsI chalcohalide glasses

The mid-infrared(MIR) luminescent properties of Dy~(3+) ions in a new chalcohalide glass host, Ga_2S_3–Sb_2S_3–CsI,are investigated; and the suitability of the doped glass for MIR fiber lasers is evaluated. The Dy~(3+)-doped chalcohalide glasses exhibit good thermal stability and intense MIR emissions around 2.96 μm and 4.41 μm. These emissions show quantum efficiencies(η) as high as ~60%, and have relatively large stimulated emission cross sections(σem). The low phonon energy(~307 cm~(-1)) of the host glass accounts for the intense MIR emissions, as well as the high η. These favorable thermal and emission properties make the Dy~(3+)-doped Ga_2S_3–Sb_2S_3–CsI glasses promising materials for MIR fiber amplifiers or lasers.     

Novel Tm~(3+)-doped transparent fluorozirconate glass-ceramic containing nanocrystalline

A new transparent Tm3+-doped ZrF4-based nanocrystallized glass with the composition of 55ZrF4-20BaF2-18.8YF3-5AlF5-1.2TmF3 (mol%) (ZBYA) has been prepared by a conventional melting quenching technique and the subsequent heat treatment processes. The glass characteristic temperatures, the apparent activation energy, and the Avrami parameter for crystallization are estimated on the basis of different scanning calorimetry (DSC). The sizes of grown nanocrystals in the glass matrix appear to be 30-36.5 nm and it is studied as a function of the nucleation temperature, also the peak intensity of the nanocrystalline is studied as a function of the nucleation temperature from the X-ray diffraction (XRD) measurement. The rnicrohardness measurement shows that the Vickers microhardness (Hv) values of the heat-treated glass samples are larger than that of the based glass about 17.26%-42.04%.     

First principles study of the diffusional phenomena across the clean and Re-doped γ-Ni/γ'-Ni_3Al interface of Ni-based single crystal superalloy

Density functional theory calculations in conjunction with the climbing images nudged elastic band method are conducted to study the diffusion phenomena of the Ni-based single crystal superalloys.We focus our attention on the diffusion processes of the Ni and Al atoms in the γ and γ ' phases along the direction perpendicular to the interface.The diffusion mechanisms and the expressions of the diffusion coefficients are presented.The vacancy formation energies,the migration energies,and the activation energies for the diffusing Ni and Al atoms are estimated,and these quantities display the expected and clear transition zones in the vicinity of the interface of about 3–7(002) layers.The local density-of-states profiles of atoms in each(002) layer in the γ and γ ' phases and the partial density-of-states curves of Re and some of its nearest-neighbor atoms are also presented to explore the electronic effect of the diffusion behavior.     

Abnormal relaxation kinetics in D-mannitol glass confined by nanoporous alumina

The relaxation kinetics and phase transformations of the confined D-mannitol(DM) in nanoporous alumina are studied in-situ using a high-precision nano-calorimeter. We find that the crystallization behavior can be suppressed when it is confined in nanopores smaller than 50 nm. The confined DM glass has a much smaller fragility(～76) than free DM glass(～125), confirming the enhanced glass-forming ability. It is intriguing that during isothermal annealing both the confined and free DM glasses relaxation kinetics experience two relaxation stages that have distinct activation energies. The relaxation activation energy of the confined glass is about 25%-29% smaller than the free glass, which is attributed to the reduced dimensionality. The abnormal kinetics observed in the confined DM glass open a new avenue for preparing stable glasses.     

Structure and stability of various states of the EuC and EuC2 molecules

B3LYP level density functional theory （DFT） and multiconfiguration self-consistent-field （MCSCF） level ab initio method calculations have been performed on the basis of relativistic effective core potentials to investigate the nature of EuC and EuC2 molecules. The computed results indicate that the ground states of EuC and EuC2 are ^12∑^＋ and SA2, respectively. Dissociation potential energy curves of the low-lying electronic states of EuC have been calculated using the MCSCF method, and the same level calculation on EuC2 indicates that the dissociation energy of EuC2 of ground state compares well with the available experimental data. The bond characteristic is also discussed using Mulliken populations.     

The molecular structure and the analytical potential energy function of S2^- and S3^-

In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2IIg, the S3^- ground state is of 2B1 and S3^- has a bent （C2v） structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S3^- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S2^- has been derived according to the ab initio data through the least- squares fitting. The force constants and spectroscopic data for S2^- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3^- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.     

Role of Ag microalloying on glass forming ability and crystallization kinetics of ZrCoAgAlNi amorphous alloy

Bulk metallic glasses(BMGs) with new chemical compositions(ZrCoAgAlNi) were fabricated and the effects of Ag minor addition on the glass forming ability(GFA) and crystallization kinetics were studied. The x-ray diffraction(XRD) test was applied to identify the amorphousness of BMGs or possible crystalline phases. Using differential scanning calorimeter(DSC), the thermal stability and crystallization kinetics under a non-isothermal condition at the different heating rates were studied. Considering the heating rate dependency of glass transition and crystallization kinetics, the activation energy was evaluated and measured for the mentioned processes. It was revealed that the rise in Ag content led to the decrease in activation energy for glass transition, while the activation energy for crystallization increased. The thermal stability and GFA were also studied and it was found that the Ag addition strongly affected the inherent features of BMGs. With the increase in Ag content, the atomic mobility and structural rearrangement changed in the material and consequently, the GFA and thermal stability were significantly improved.     

Spectral transmittance and module structure fitting for transmission-mode GaAs photocathodes

A transmission-mode GaAs photocathode includes four layers of glass,Si 3 N 4 ,Ga 1x Al x As and GaAs. A gradient-doping photocathode sample was obtained by molecular beam epitaxy and its transmittance was measured by spec-trophotometer from 600 nm to 1100 nm. The theoretical transmittance is derived and simulated based on the matrix formula for thin film optics. The simulation results indicate the influence of the transition layers and the three thin-film layers except glass on the transmittance spectra. In addition,a fitting coefficient needed for error modification enters into the fitted formula. The fitting results show that the relative error in the full spectrum reduces from 19.51% to 4.35% after the formula is modified. The coefficient and the thicknesses are gained corresponding to the minimum relative error,meanwhile each layer and total thin-film thickness deviation in the module can be controlled within 7%. The presence of glass layer roughness,layer interface effects and surface oxides is interpreted on the modification.     

Anomalous temperature dependence of photoluminescence spectra from InAs/GaAs quantum dots grown by formation–dissolution–regrowth method

Two kinds of InAs/GaAs quantum dot(QD) structures are grown by molecular beam epitaxy in formation–dissolution–regrowth method with different in-situ annealing and regrowth processes. The densities and sizes of quantum dots are different for the two samples. The variation tendencies of PL peak energy, integrated intensity, and full width at half maximum versus temperature for the two samples are analyzed, respectively. We find the anomalous temperature dependence of the InAs/GaAs quantum dots and compare it with other previous reports. We propose a new energy band model to explain the phenomenon. We obtain the activation energy of the carrier through the linear fitting of the Arrhenius curve in a high temperature range. It is found that the Ga As barrier layer is the major quenching channel if there is no defect in the material. Otherwise, the defects become the major quenching channel when some defects exist around the QDs.     

Distribution of electron traps in SiO_2/HfO_2 nMOSFET

In this paper, the principle of discharge-based pulsed I–V technique is introduced. By using it, the energy and spatial distributions of electron traps within the 4-nm HfO_2 layer have been extracted. Two peaks are observed, which are located at ?E ~-1.0 eV and-1.43 eV, respectively. It is found that the former one is close to the SiO_2/HfO_2 interface and the latter one is close to the gate electrode. It is also observed that the maximum discharge time has little effect on the energy distribution. Finally, the impact of electrical stress on the HfO_2 layer is also studied. During stress, no new electron traps and interface states are generated. Meanwhile, the electrical stress also has no impact on the energy and spatial distribution of as-grown traps. The results provide valuable information for theoretical modeling establishment, material assessment,and reliability improvement for advanced semiconductor devices.     

Evolution of structure and physical properties in Al-substituted Ba-hexaferrites

The investigations of the crystal and magnetic structures of the Ba Fe12-xAlx O19(x = 0.1–1.2) solid solutions have been performed with powder neutron diffractometry. Magnetic properties of the Ba Fe12-xAlx O19(x = 0.1–1.2) solid solutions have been measured by vibration sample magnetometry at different temperatures under different magnetic fields.The atomic coordinates and lattice parameters have been Rietveld refined. The invar effect is observed in low temperature range(from 4.2 K to 150 K). It is explained by the thermal oscillation anharmonicity of atoms. The increase of microstress with decreasing temperature is found from Rietveld refinement. The Curie temperature and the change of total magnetic moment per formula unit are found for all compositions of the Ba Fe12-xAlx O19(x = 0.1–1.2) solid solutions. The magnetic structure model is proposed. The most likely reasons and the mechanism of magnetic structure formation are discussed.     

First-principles calculations of solute–vacancy interactions in aluminum

The interactions of solute atoms with vacancies play a key role in diffusion and precipitation of alloying elements,ultimately influencing the mechanical properties of aluminum alloys. In this study, first-principles calculations are systematically performed to quantify the solute–vacancy interactions for the 3 d–4 p series and the 4 d–5 p series. The solute–vacancy interaction gradually transforms from repulsion to attraction from left to right. The solute–vacancy binding energy is sensitive to the supercell size for elements at the beginning. These behaviors of the solute–vacancy binding energy can be understood in terms of the combination and competition between the elastic and electronic interactions. Overall, the electronic binding energy follows a similar trend to the total binding energy and plays a major role in the solute–vacancy interactions.