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91.
本文主要采用密度泛函理论框架下的赝势平面波方法结合超软赝势计算研究氮化硅半导体材料(新发现的结构: P61和P62相)的晶胞结构、电子结构和弹性性质。计算得到的点阵常数与实验值和前人的理论值符合的相当好。该半导体材料中最强的化学键是N-Si键,N-Si键主要以共价键形式出现,同时含有微弱的离子键特征。研究还发现P61相比P62相更稳定,这是由于P61相中的N-Si键的键长较短,因此共价键更强。接着,本文通过准谐近似方法计算研究了氮化硅半导体的相变规律。在计算过程中考虑了晶格振动、声子效应和非谐效应对体系性质的影响。本文研究发现 β→P61 相变很可能在42.9GPa压强和300K温度下被观测到。另外,以前的实验研究没有观测到 β→P61→δ相变的原因在本文中也进行了讨论。 相似文献
92.
A series of ZnO-CdO thin films of different molar ratios of Zn and Cd have been deposited on glass substrate at substrate temperature ~ 360 ℃ by the spray pyrolysis technique at an ambient atmosphere. X-ray diffraction (XRD) studies confirmed the polycrystalline nature of the film and modulated crystal structures of wurtzite (ZnO) and cubic (CdO) are formed. The evaluated lattice parameters, and crystallite size are consistent with literature. Dislocation density and strain increased in the film as the grain sizes of ZnO and CdO are decreased. The band gap energy varies from 3.20 to 2.21 eV depending on the Zn/Cd ratios in the film. An incident photon intensity dependent I-V study confirmed that the films are highly photosensitive. Current increased with the increase of the intensity of the light beam. The optical conductivity and the optical constants, such as extinction coefficient, refractive index and complex dielectric constants are evaluated from transmittance and reflectance spectra of the films and these parameters are found to be sensitive to photon energy and displayed intermediate optical properties between ZnO and CdO, making it preferable for applications as the buffer and window layers in solar cells. 相似文献
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94.
通过文献调研设计了压电陶瓷配方,使用传统固相法制备目标压电陶瓷以达到大应变要求,以应用于激光陀螺激光稳频器中,通过r(Zr)/r(Ti)系列实验可得r(Zr)/r(Ti)=46/54组成在1 180℃烧结时获得最佳的压电介电性能,即压电常数d33≈640pC/N,弹性刚度系数cE11=60.61GPa,相对介电常数εT33/ε0≈3 300,介电损耗tanδ≈1.85%,机电耦合系数kp=0.655,居里温度TC=272℃。X线衍射(XRD)分析确认相界组成为r(Zr)/r(Ti)=46/54,扫描电镜(SEM)表明烧结温度对陶瓷晶粒尺寸有显著影响,在1 180~1 200℃之间晶粒尺寸显著增大。 相似文献
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96.
Dr. Bing Wang Dr. De Yu Wang Dr. Zhenxiang Cheng Prof. Dr. Xiaolin Wang Prof. Dr. Yuan Xu Wang 《Chemphyschem》2013,14(6):1245-1255
Phase stability is important to the application of materials. By first‐principles calculations, we establish the phase stability of chromium borides with various stoichiometries. Moreover, the phases of CrB3 and CrB4 have been predicted by using a newly developed particle swarm optimization (PSO) algorithm. Formation enthalpy–pressure diagrams reveal that the MoB‐type structure is more energetically favorable than the TiI‐type structure for CrB. For CrB2, the WB2‐type structure is preferred at zero pressure. The predicted new phase of CrB3 belongs to the hexagonal P‐6m2 space group and it transforms into an orthorhombic phase as the pressure exceeds 93 GPa. The predicted CrB4 (space group: Pnnm) phase is more energetically favorable than the previously proposed Immm structure. The mechanical and thermodynamic stabilities of predicted CrB3 and CrB4 are verified by the calculated elastic constants and formation enthalpies. The full phonon dispersion calculations confirm the dynamic stability of WB2‐type CrB2 and predicted CrB3. The large shear moduli, large Young’s moduli, low Poisson ratios, and low bulk and shear modulus ratios of CrB4? PSC and CrB4? PSD indicate that they are potential hard materials. Analyses of Debye temperature, electronic localization function, and electronic structure provide further understanding of the chemical and physical properties of these borides. 相似文献
97.
Laurent Blasco Lucie Duracher Jean‐Pierre Forestier Laurence Vian Gilberte Marti‐Mestres 《Journal of Dispersion Science and Technology》2013,34(6):811-815
This work aims at presenting the viscoelastic behavior of bio‐mimetic monoglycerides used as emulsifier in a mixture made of two non‐miscible liquids, squalene and water. The measurement of the interfacial tension, carried out by the “pendant drop” method in “dynamic” mode, made it possible to characterize these amphiphilic molecules according to the value of their elastic modulus, ?, as well as their relaxation time, τR. The analysis of these parameters, as well as those developed in the previous publication [L. Blasco et al. (2006) Skin constituents as cosmetic ingredients. Part I: A Study of bio‐mimetic monoglyceride behavior at the squalene‐water interface by the “pendant drop” method in a static mode. J. Dispers. Sci. Technol., 27(6).] shows that the hydrocarbon chain structure, such as its length, the presence of one or more unsaturations, hydroxyl function, affects the behavior of surfactant molecules at the squalene/water interface. 相似文献
98.
Fei Geng Ting Lu Zhen Li Liqiang Zheng Ganzuo Li 《Journal of Dispersion Science and Technology》2013,34(9):1209-1213
The effects of Tris-HCl buffer solution on the cmc of cetyltrimethylammonium bromide (CTAB) were studied by surface tension measurement. The result shows that the effect of the buffer solution depends on the interaction between CTAB and NaCl and the structure accelerants of water, Tris. A series of parameters, including the critical micelle concentration (cmc), the surface tension at cmc (γcmc), the adsorption efficiency (pC20), and the effectiveness of surface tension reduction (∏cmc) were obtained from the surface tension measurements in the presence of glycine with different concentration in the Tris-HCl buffer solution at 27°C. In addition, maximum surface excess concentration (Γ max) and minimum surface area per molecule (Amin) at the air-water interface were estimated according to the Gibbs adsorption isotherm. The thermodynamic parameters (Δ C p,m , Δ H m,tr , Δ C p,m,tr ) of micellization for CTAB in the absence and presence of glycine at different temperature were also been obtained. 相似文献
99.
研究了有机溶剂/缓冲液两相体系中重组大肠杆菌E.coli BL21 (DE3)全细胞水解动力学拆分外消旋环氧氯丙烷制备(R)-环氧氯丙烷的过程.结果表明,最适反应条件为:最适有机溶剂异辛烷与缓冲液的体积比7:3,最适缓冲液pH 8.0,底物浓度574mmol/L,全细胞加入量0.07g湿菌体/ml溶液,温度30℃.在此条件下于1L反应器中反应45min,(R)-环氧氯丙烷的摩尔产率、光学纯度和时空产率分别达到37.5%,99.3%ee和0.286mol/(L·h).与单一水相体系相比,异辛烷/缓冲液两相体系中底物浓度和(R)-环氧氯丙烷时空产率分别提高了55.2%和98.6%. 相似文献
100.
The Merck nematic mixture E49 exhibits a large nematic interval (0–100 °C) and a large dielectric anisotropy. Both of these features make E49 interesting for applications and basic physics. Unfortunately, no systematic measurements of the material constants of this mixture and their temperature dependence have been reported in the literature. In this paper we report experimental measurements of the splay and bend elastic constants (K 11 and K 33) of the ordinary and the extraordinary refractive indices (n ort and n par) at the wavelength λ?=?632.8 nm and of the two elastic constants parallel and orthogonal to the director (εpar and εort) at the frequency ν?=?5?kHz. The temperature dependence of all of these parameters is found in the temperature range 25–99 °C. The measurements of the elastic constants are performed using both a dielectric and an optical method simultaneously on the same nematic sample. The results obtained using the two methods are in a satisfactory agreement between them within the estimated experimental uncertainty. The ordinary and the extraordinary indices are measured using the prism method. 相似文献