First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties

Systematic first-principles calculations of energy vs. volume (E-V) and single crystal elastic stiffness constants (c_ij’s) have been performed for 50 Al binary compounds in the Al-X (X = Co, Cu, Hf, Mg, Mn, Ni, Sr, V, Ti, Y, and Zr) systems. The E-V equations of state are fitted by a four-parameter Birch-Murnaghan equation, and the c_ij’s are determined by an efficient strain-stress method. The calculated lattice parameters, enthalpies of formation, and c_ij’s of these binary compounds are compared with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young’s modulus (E), B/G (bulk/shear) ratio, and anisotropy ratio are calculated and compared with the experimental and theoretical results available in the literature. The systematic predictions of elastic properties and enthalpies of formation for Al-X compounds provide an insight into the understanding and design of Al-based alloys.     

Effects of pressure and vibration on the thermal decomposition of cubic Ti1-x Al x N, Ti1-x Zr x N, and Zr1-x Al x N coatings: a first-principles study

Thermodynamic properties as well as the miscibility gap (binodal) and spinodal decompositions of the cubic Ti_1-x Al _x N, Ti_1-x Zr _x N, and Zr_1-x Al _x N coating alloys have been computed using first-principles calculations. Herein, the cluster expansion method and especially the special quasirandom structure are employed to describe the disordered alloys. The effects of pressure and lattice vibration on the miscibility gaps and spinodal decompositions of the above alloys have been investigated by means of Helmholtz free energy with the vibrational contribution depicted with the Debye-Grüneisen model. It is found that the application of hydrostatic pressure promotes the isostructural decomposition of Ti_1-x Al _x N, Ti_1-x Zr _x N, and Zr_1-x Al _x N alloys, whereas the vibrational contribution decreases the consolute temperature of the phase separation. Our results indicate that the improved age-hardening behavior of cubic Ti_1-x Al _x N coatings with the addition of Zr arises from the enlarged composition range of binodal and spinodal curves at specified temperatures. Our results are in good agreement with the available experimental data and provide a useful insight into the investigation of age-hardening and characterization of Ti–Al–Zr–N-based coatings for high-temperature applications.     

Thermodynamic Assessment of the Ag-Se System Aided by First-Principles Calculations

The substitution of Ag for Cu in CuIn_xGa_1?xSe₂-based photovoltaic absorber layers can be used to adjust the bandgap energy to better optimize the overall cell efficiency. Based on available thermochemical, equilibrium, and structural data, the Ag-Se system has been assessed and modeled. Given the order-disorder structure transition Ag₂Se, the 2- and 3-sublattice models were used to represent the low- and high-temperature phases of the intermetallic compound respectively. Density functional theory based first-principles calculations were used to calculate the Gibbs energy of formation of the end-member compounds. A set of modeling parameters was obtained by the CALculation of PHAse Diagram approach and reasonable agreement was obtained between the experimental thermodynamic properties of the stable phases and the phase relationships in the Ag-Se system.     

电子对抗兵群指挥所信息交互需求探析

电子对抗兵群指挥所建设是提高电子对抗作战指挥效能的根本所在,对其内部交互信息进行充分的需求分析也是建设高效的电子对抗兵群指挥系统的基础。本文在基于一种席位设置的基础之上,对电子对抗兵群指挥所各席位的信息需求、信息交互进行了分析,为电子对抗部队指挥所系统建设提供了一定依据。     

纳米TiO_2-两性淀粉对脱墨浆抄造新闻纸的助留助滤作用

研究了纳米TiO2单元体系与纳米TiO2-两性淀粉(Amphoteric Starch,AmS)双元体系对脱墨浆(100%DIP)抄造新闻纸过程的助留助滤作用.结果表明,当采用纳米TiO2单元体系,其用量为0.32%(相对绝干浆)时,浆料滤液的相对浊度降为0.26,但其抗剪切能力较差;把纳米TiO2与AmS组成双元体系,用量分别为0.16%、O.4%时,浆料滤液的相对浊度为0.21,同时其抗剪切能力明显提高.在单独或复配使用纳米TiO2时,pH值5.0～9.0范围内有明显的助留助滤作用.通过测量浆料的Zeta电位变化,比较了双元体系不同加人位置时的助留助滤效果,研究了纳米TiO2对DCS的絮聚作用及其作用机理.     

Realization of Epitaxial Thin Films of the Topological Crystalline Insulator Sr3SnO

Topological materials are derived from the interplay between symmetry and topology. Advances in topological band theories have led to the prediction that the antiperovskite oxide Sr₃SnO is a topological crystalline insulator, a new electronic phase of matter where the conductivity in its (001) crystallographic planes is protected by crystallographic point group symmetries. Realization of this material, however, is challenging. Guided by thermodynamic calculations, a deposition approach is designed and implemented to achieve the adsorption-controlled growth of epitaxial Sr₃SnO single-crystal films by molecular-beam epitaxy (MBE). In situ transport and angle-resolved photoemission spectroscopy measurements reveal the metallic and electronic structure of the as-grown samples. Compared with conventional MBE, the used synthesis route results in superior sample quality and is readily adapted to other topological systems with antiperovskite structures. The successful realization of thin films of Sr₃SnO opens opportunities to manipulate topological states by tuning symmetries via strain engineering and heterostructuring.     

Estimating the blood velocity vector using aperture domain data

Most conventional blood flow estimation methods measure only the axial component of the blood velocity vector. In this study, we developed a new method for two-dimensional (2-D) velocity vector estimation in which time shifts resulting from blood motion are calculated for the individual channels using aperture domain data. This allows the construction of a time-shift profile along the array direction as a function of channel index, which is approximated by a first-order polynomial whose zeroth-order and first-order terms can be used to determine the axial and lateral velocity components, respectively. The efficacy of the proposed method was verified by simulations and experiments in which the transducer array had 64 elements, an aperture size of 1.96 cm, and a center frequency of 5 MHz. The flow velocity ranged from 5 to 35 cm/s and the Doppler angle ranged from 0 degrees to 90 degrees. The experimental results show that the accuracy of axial velocity estimation is higher for the new method than for the autocorrelation-based conventional method when the signal-to-noise ratio is larger than 0 dB. The mean estimation error for the axial velocity component is 2.18% for the new method, compared to 4.51% for the conventional method. The mean estimation error for the lateral velocity component is 15%, which is comparable to existing methods.     

Wheat Drought-Responsive Grain Proteome Analysis by Linear and Nonlinear 2-DE and MALDI-TOF Mass Spectrometry

A comparative proteomic analysis of drought-responsive proteins during grain development of two wheat varieties Kauz (strong resistance to drought stress) and Janz (sensitive to drought stress) was performed by using linear and nonlinear 2-DE and MALDI-TOF mass spectrometry technologies. Results revealed that the nonlinear 2-DE had much higher resolution than the linear 2-DE. A total of 153 differentially expressed protein spots were detected by both 2-DE maps, of which 122 protein spots were identified by MALDI-TOF and MALDI-TOF/TOF mass spectrometry. The identified differential proteins were mainly involved in carbohydrate metabolism (26%), detoxification and defense (23%), and storage proteins (17%). Some key proteins demonstrated significantly different expression patterns between the two varieties. In particular, catalase isozyme 1, WD40 repeat protein, LEA and alpha-amylase inhibitors displayed an upregulated expression pattern in Kauz, whereas they were downregulated or unchanged in Janz. Small and large subunit ADP glucose pyrophosphorylase, ascorbate peroxidase and G beta-like protein were all downregulated under drought stress in Janz, but had no expression changes in Kauz. Sucrose synthase and triticin precursor showed an upregulated expression pattern under water deficits in both varieties, but their upregulation levels were much higher in Kauz than in Janz. These differentially expressed proteins could be related to the biochemical pathways for stronger drought resistance of Kauz.     

抑制甲烷生成促进合成气制乙醇的途径探讨

CO加氢合成乙醇是当前C1化学研究的一个热点,但副产物甲烷的大量生成严重影响乙醇的选择性。本文从生成机理、热力学和动力学方面对乙醇和甲烷的生成加以分析,并对铑基催化剂上抑制甲烷促进乙醇合成的途径进行探讨,以期获得高选择性的乙醇。     

一种基于时空MRF的工业CT图像序列分割方法

提出了一种基于时空马尔科夫随机场的工业CT图像序列分割算法。此算法根据工业CT图像序列信息连续性的特点,建立时空Markov随机场,并且构造相应的混合高斯统计模型能量函数,利用条件迭代算法（ICM）实现最大后验概率（MAP）估计。仿真试验表明,该方法能够较好地实现工业CT图像序列的分割。