Thermal properties of high-k Hf1-xSixO2

Classical atomistic simulations based on the lattice dynalnics theory and the Born core-shell model are performed to systematically study the crystal structure and thermal properties of high-k Hfl-xSixO2. The coefficients of thermal expansion, specific heat, Griineisen parameters, phonon densities of states and Debye temperatures are calculated at different temperatures and for different Si-doping concentrations. With the increase of the Si-doping concentration, the lattice constant decreases. At the same time, both the coefficient of thermal expansion and the specific heat at a constant volume of Hf1-mSixO2 also decreases. The Griineisen parameter is about 0.95 at temperatures less than 100 K. Compared with Si-doped HfO2, pure HfO2 has a higher Debye temperature when the temperature is less than 25 K, while it has lower Debye temperature when the temperature is higher than 50 K. Some simulation results fit well with the experimental data. We expect that our results will be helpful for understanding the local lattice structure and thermal properties of Hf1-mSixO2.     

Quantum thermal discord in a two-spin-i/2 XXZ model

We study the quantum discord in a two-spin-1/2 XXZ model in thermal equilibrium at temperature T in the presence of an external magnetic field B. Special attention is paid to the dependence of quantum discord on the temperature T and magnetic field B. It is found that quantum thermal discord is more robust than concurrence against temperature, in the sense that quantum thermal discord does not vanish at finite temperatures, but concurrence vanishes completely at a critical temperature.     

Effect of high temperature band gap of GaN annealing on strain and nanoparticles

<正>Black-coloured GaN nanoparticles with an average grain size of 50 nm have been obtained by annealing GaN nanoparticles under flowing nitrogen at 1200℃for 30 min.XRD measurement result indicates an increase in the lattice parameter of the GaN nanoparticles annealed at 1200℃,and HRTEM image shows that the increase cannot be ascribed to other ions in the interstitial positions.If the as-synthesised GaN nanoparticles at 950℃are regarded as standard,the thermal expansion changes nonlinearly with temperature and is anisotropic;the expansion below 1000℃is smaller than that above 1000℃.This study provides an experimental demonstration for selecting the proper annealing temperature of GaN.In addition,a large blueshift in optical bandgap of the annealed GaN nanoparticles at 1200℃is observed,which can be ascribed to the dominant transitions from the C（Γ₇） with the peak energy at 3.532 eV.     

Improved Ligand-Field Theoretical Calculations of R-Line Thermal Broadenings of NIgO：Cr^3＋ and MgO：V^2＋

With the values of parameters obtained from improved ligand-field theory, by taking into account all the irreducible representations and their components in EPI as well as all the levels and the admixtures of basic wavefunctions within d^3 electronic configuration, the R-line thermal broadenings （TB） of both MgO：Cr^3＋ and MgO：V^2＋ have microscopic-theoretically been calculated, The results are in very good agreement with the experimental data. It is found that the R-line TB of MgO：Cr^3＋ or MgO：V^2＋ comes from the first-order term of EPI. The elastic Raman scattering of acoustic phonons plays a dominant role in R-line TB of MgO：Cr^3＋ or MgO：V^2＋.     

Energy Spectrum,g Factors,Strain-Induced Level-Splittings and R-Line Thermal Shift of MgO：V^2＋＋

Traditional ligand-field theory has to be improved by taking into account both pure electronic contribution and electron-phonon interaction one （including lattice-vibrational relaxation energy）. By means of improved ligand-field theory, the R line, t^322T1 and t^322T2 lines, t^22（^3T1）e^4T2, t^22（^3T1）e^4T1 and t2e^2（^4A2）4T1 bands, g factors of t^32 ^4A2 and t32E, four strain-induced level-splittings and R-line thermal shift of MgO：V^2＋ have been calculated. The results are in very good agreement with the experimental data. It is found that for MgO：V^2＋, the contributions due to electronphonon interaction （EPI） come from the first-order term; the contributions from the second-order and higher terms are insignificant. In thermal shift of R line of MgO：V^2＋, the temperature-dependent contribution due to EPI is dominant. The results obtained in this work may be used in theoretical calculations of other effects of EPI.     

Fabrication of VO_2 thin film by rapid thermal annealing in oxygen atmosphere and its metal–insulator phase transition properties

Vanadium dioxide thin films have been fabricated through sputtering vanadium thin films and rapid thermal annealing in oxygen. The microstructure and the metal–insulator transition properties of the vanadium dioxide thin films were investigated by X-ray diffraction, X-ray photoelectron spectroscopy, and a spectrometer. It is found that the preferred orientation of the vanadium dioxide changes from(1ˉ11) to(011) with increasing thickness of the vanadium thin film after rapid thermal annealing. The vanadium dioxide thin films exhibit an obvious metal–insulator transition with increasing temperature, and the phase transition temperature decreases as the film thickness increases. The transition shows hysteretic behaviors, and the hysteresis width decreases as the film thickness increases due to the higher concentration carriers resulted from the uncompleted lattice. The fabrication of vanadium dioxide thin films with higher concentration carriers will facilitate the nature study of the metal–insulator transition.     

Thermal modeling optimization and experimental validation for a single, concentrator solar cell system with a heat sink

A single concentrator solar cell model with a heat sink is established to simulate the thermal performance of the system by varying the number, height, and thickness of fins, the base thickness and thermal resistance of the thermal conductive adhesive. Influence disciplines of those parameters on temperatures of the solar cell and heat sink are obtained. With optimized number, height and thickness of fins, and the thickness values of base of 8, 1.4 cm, 1.5 mm, and 2 mm, the lowest temperatures of the solar cell and heat sink are 41.7℃ and 36.3℃ respectively. A concentrator solar cell prototype with a heat sink fabricated based on the simulation optimized structure is built. Outdoor temperatures of the prototype are tested. Temperatures of the solar cell and heat sink are stabilized with time continuing at about 37℃-38℃ and 35℃-36℃ respectively, slightly lower than the simulation results because of effects of the wind and cloud. Thus the simulation model enables to predict the thermal performance of the system, and the simulation results can be a reference for designing heat sinks in the field of single concentrator solar cells.     

Effects of Different Spin-Spin Couplings and Magnetic Fields on Thermal Entanglement in Heisenberg XYZ Chain

The effects of spin-spin interaction on thermed entanglement of a two-qubit Heisenberg XYZ model with different inhomogeneous magnetic fields are investigated. It is shown that the entanglement is dependent on the spin-spin interaction and the inhomogeneous magnetic fields. The larger the Ji （i-axis spin-spin interaction）, the higher critical value the Bi （i-axis uniform magnetic field） has. Moreover, in the weak-field regime, the larger Ji corresponds to more entanglement, while in the strong-field regime, different Ji correspond to the same entanglement. In addition, it is found that with the increase of Ji, the concurrence can approach the maximum value more rapidly for the smaller Bi, and can reach a larger value for the smaller bi （i-axis nonuniform magnetic field）. So we can get more entanglement by increasing the spin-spin interaction Ji, or by decreasing the uniform magnetic field Bi and the nonuniform magnetic field hi.     

Thermal analysis for the high duty cycle PIMS accelerator

To develop the high power proton linear accelerator for the Accelerator Driven System（ADS） program,the preliminary design of the Pi mode accelerating structure（PIMS） has been carried out.It is estimated that PIMS would heat up to 80 for low duty cycle（0.1%） without water-cooling,which is not acceptable thus water-cooling is demanded.The structure stability for the high duty cycle or even for CW operation is crucially important for the ADS application.Therefore,thermal analysis with water-cooling for a high duty accelerator in our ADS research is performed to control the frequency shift caused by a temperature rise.     

Modeling process of the neutral beam re-ionization loss

The basic process of re-ionization loss was studied.In the drift duct there are three processes leading to re-ionization loss：the collision of neutral beam particles with the molecules of background gas,similar collisions with released molecules from the inner wall of the drift duct and the ferret-collisions among particles with different energy of the neutral beam.Mathematical models have been developed and taking EAST-NBI parameters as an example,the re-ionization loss was obtained within these models.The result indicated that in the early stage of the neutral beam injector operation the released gas was quite abundant.The amount of re-ionization loss owing to the released gas can be as high as 60%.In the case of a long-time operation of the neutral beam injector,the total re-ionization loss decreases from 13.7% to 5.7%.Then the reionization loss originating mainly from the collisions between particles of the neutral beam and the background molecules is dominant,covering about 92% of the total re-ionization loss.The drift duct pressure was the decisive factor for neutral beam re-ionization loss.     

Thermal transport property of investigated by molecular Ge34 and d-Ge dynamics and the Slack＇s equation

In this study, we evaluate the values of lattice thermal conductivity κL of type Ⅱ Ge clathrate （Ge34） and diamond phase Ge crystal （d-Ce） with the equilibrium molecular dynamics （EMD） method and the Slack＇s equation. The key parameters of the Slack＇s equation are derived from the thermodynamic properties obtained from the lattice dynamics （LD） calculations. The empirical Tersoff＇s potential is used in both EMD and LD simulations. The thermal conductivities of d-Ge calculated by both methods are in accordance with the experimental values. The predictions of the Slack＇s equation are consistent with the EMD results above 250 K for both Ge34 and d-Ge. In a temperature range of 200-1000 K, the κL value of d-Ge is about several times larger than that of Ge34.     

Influences of anionic and cationic dopants on the morphology and optical properties of PbS nanostructures

Selenium and zinc are used as anionic and cationic dopant elements to dope PbS nanostructures. The undoped and doped PbS nanostructures are grown using a thermal evaporation method. Scanning electron microscopy （SEM） results show similar morphologies for the undoped and doped PbS nanostructures. X-ray diffraction （XRD） patterns of three sets of the nanostructures indicate that these nanostructures each have a PbS structure with a cubic phase. Evidence of dopant incorporation is demonstrated by X-ray photoelectron spectroscopy （XPS）. Raman spectra of the synthesized samples con- firm the XRD results and indicate five Raman active modes, which relate to the PbS cubic phase for all the nanostructures. Room temperature photoluminescence （PL） and UV-Vis spectrometers are used to study optical properties of the undoped and doped PbS nanostructures. Optical characterization shows that emission and absorption peaks are in the infrared （IR） region of the electromagnetic spectrum for all PbS nanostructures. In addition, the optical studies of the doped PbS nanos- tructures reveal that the band gap of the Se-doped PbS is smaller, and the band gap of the Zn-doped PbS is bigger than the band gap of the undoped PbS nanostructures.     

Application of thermal stress model to paint removal by Q-switched Nd:YAG laser

In this paper, we demonstrate that thermal stress is the main mechanism in the process of paint removal by Q-switched Nd：YAG laser （λ = 1064 nm, τ = 10 ns）. A theoretical model ofpaint removal by short-pulse laser is established from the perspective of thermal stress. Thermal stress is generated by thermal expansion, and the temperatures of different samples are calculated according to the one-dimensional （1D） heat conduction equation. The theoretical cleaning threshold can be obtained by comparing thermal stress with the adhesion of paint, and the theoretical damage threshold is obtained by calculating the temperature. Moreover, the theoretical calculations are verified by experimental results. It is shown that the thermal stress model of the laser cleaning is very useful to choose the appropriate laser fluence in the practical applications of paint removal by Q-switched Nd： YAG laser because our model can validly balance the efficiency of laser cleaning and the safety of the substrate.     

Preparation and modification of VO_2 thin film on R-sapphire substrate by rapid thermal process

The VO2 thin film with high performance of metal-insulator transition （MIT） is prepared on R-sapphire substrate for the first time by magnetron sputtering with rapid thermal process （RTP）. The electrical characteristic and THz transmittance of MIT in VO2 film are studied by four-point probe method and THz time domain spectrum （THz-TDS）. X-ray diffraction （XRD）, X-ray photoelectron spectroscopy （XPS）, atomic force microscopy （AFM）, and search engine marketing （SEM） are employed to analyze the crystalline structure, valence state, surface morphology of the film. Results indicate that the properties of VO2 film which is oxidized from the metal vanadium film in oxygen atmosphere are improved with a follow- up RTP modification in nitrogen atmosphere. The crystallization and components of VO2 film are improved and the film becomes compact and uniform. A better phase transition performance is shown that the resistance changes nearly 3 orders of magnitude with a 2-~C hysteresis width and the THz transmittances are reduced by 64% and 60% in thermal and optical excitation respectively.     

Cooling of Akmal-Pandharipande-Ravenhall neutron stars with a rotochemical heating source

Employing phenomenological density-dependent critical temperatures of strong singlet-state proton pairing and of moderate triplet-state neutron pairing, we investigate the effects of rotochemical heating on the thermal evolution of superfluid neutron stars whose cores consist of npe matter with the Akmal-Pandharipande-Ravenhall equation of state. Since the star is not quite in the weak interaction equilibrium state during spin-down, the departure from the chemical equilibrium leads to the rotochemical heating in a rotating NS which will increase the stellar＇s temperature. Our calculations show that the rotochemical heating delays the cooling of superfluid neutron stars considerably and makes the previous classification of NS cooling ambiguous. What＇s more, our model is currently consistent with all the observational data, and in particular some middle-aged and cold NSs （PRS J0205＋6449 in 3C 58, PRS J1357-6429, RX J007.0＋7303 in CTA 1, Vela） can be better explained when taking into account rotochemical heating.     

Thermal analysis and expected performance of the low energy instrument on board the HXMT satellite

The Low Energy X-ray Instrument （LE） of the Hard X-ray Modulation Telescope （HXMT） uses the Swept Charge Device （SCD） to detect the X-rays in 1-15 keV. The performance of SCD is vulnerable to temperature. We analyzed the thermal condition of LE at different satellite working attitudes with the Finite Element Method （FEM）. It is shown that the angle between the sunlight and the normal line of the barrier should be less them 26°, to keep the SCD detectors working in the required temperature range, i.e. -40 ℃ to -80 ℃. We find that the performance of LE is very stable in this temperature range, with a typical energy resolution of 160 eV at 5.9 keV.     

Suppressing the preferential o-polarization oscillation in a high power Nd：YVO4 laser with wedge laser crystal

We observe the phenomenon of priority oscillation of the unexpected a-polarization in high-power Nd：YVO4 ring laser. The severe thermal lens of the a-polarized lasing, compared with the n-polarized lasing, is the only reason for the phenomenon. By designing a wedge Nd：YVO4 crystal as the gain medium, the unexpected a-polarization is completely suppressed in the entire range of pump powers, and the polarization stability of the expected zc-polarized output is enhanced. With the output power increasing from threshold to the maximum power, no a-polarization lasing is observed. As a result, 25.3 W of stable single-frequency laser output at 532 nm is experimentally demonstrated.     

Phase transformation in Mg Sb_3Te thin films

Mg-doped Sb3Te films are proposed to improve the performance of phase-change memory （PCM）. We prepare Mg- doped Sb3Te films and investigate their crystallization behaviors, structural, optical and electrical properties. We find that Mg-doping can increase the crystallization temperature, enhance the activation energy, and improve the 10-year data retention of Sb3Te. Especially Mg25.19（Sb3Te）74.81 shows higher Tc （~ 190℃） and larger Ea （~ 3.49 eV）, which results in a better data retention maintaining for 10 yr at ~ 112 ℃. Moreover Ra/Rc value is also improved. These excellent properties make Mg-Sb-Te material a promising candidate for the phase-change memory （PCM）.     

First-principles calculations of structural,electronic, and thermodynamic properties of ZnO_(1-x)S_x alloys

In this study the pseudo-potential method is used to investigate the structural, electronic, and thermodynamic proper- ties of ZnOl_xSx semiconductor materials. The results show that the electronic properties are found to be improved when calculated by using LDA ~ U functional as compared with local density approximation （LDA）. At various concentrations the ground-state properties are determined for bulk materials ZnO, ZnS, and their tertiary alloys in cubic zinc-blende phase. From the results, a minor difference is observed between the lattice parameters from Vegard＇s law and other calculated results, which may be due to the large mismatch between lattice parameters of binary compounds ZnO and ZnS. A small deviation in the bulk modulus from linear concentration dependence is also observed for each of these alloys. The ther- modynamic properties, including the phonon contribution to Helmholtz free energy △F, phonon contribution to internal energy △E, and specific iheat at constant-volume Cv, are calculated within quasi-harmonic approximation based on the calculated phonon dispersion relations.     

Performance characteristics a nonlinear diode and optimal analysis of refrigerator

This paper establishes a model of a nonlinear diode refrigerator consisting of two diodes switched in the opposite directions and located in two heat reservoirs with different temperatures. Based on the theory of thermal fluctuations, the expressions of the heat flux absorbed from the heat reservoirs are derived. After the heat leak between the two reservoirs is considered, the cooling rate and the coefficient of performance are obtained analytically. The influence of the heat leak and the temperature ratio on the performance characteristics of the refrigerator is analysed in detail.