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.     

Thermodynamic description of the Al-Li-Zn system

The Al-Li-Zn system was critically assessed using the CALPHAD technique. The solution phases (liquid, bcc, fcc and hcp) were described by the substitutional solution model. The compounds Al₂Li₃ and Al₄Li₉ in the Al-Li system had homogeneity ranges of Zn and were treated as (Al,Zn)₂Li₃ and (Al,Zn)₄Li₉ in the Al-Li-Zn system, respectively. The compounds αLi₂Zn₃, βLi₂Zn₃, αLi₂Zn₅, βLi₂Zn₅ and αLiZn₄ in the Li-Zn system had no solubility of the third component Al in the Al-Li-Zn system. A two-sublattice model (Al,Li,Zn)_0.2(Al,Li,Zn)_0.8 was applied to describe the compound βLiZn₄ in the Al-Li-Zn system in order to cope with the order-disorder transition between hexagonal close-packed solution (hcp-A3) and βLiZn₄ with the Mg-type structure. The ternary compound τ₂ with a NaTl-type structure (B32) had the same structure with the compounds AlLi in the binary Al-Li system and LiZn in the binary Li-Zn system. In the present work, the three compounds AlLi, LiZn and τ₂ were treated as one phase by a two-sublattice model (Al,Li,Zn)_0.5(Al,Li,Zn)_0.5 in order to cope with the order-disorder transition between B32(AlLi, LiZn and τ₂) and body-centered cubic solid solution (bcc-A2). The ternary intermetallic compounds τ₁ and τ₃ in the Al-Li-Zn system were treated as the formula Li(Al,Zn)₂ and (AlLi,Zn)Zn₃, respectively. A set of self-consistent thermodynamic parameters describing the Gibbs energy of each individual phase as a function of composition and temperature in the Al-Li-Zn system was obtained.     

Calculation of phase equilibria for an alloy nanoparticle in contact with a solid nanowire

Phase equilibria in a system constituted of an alloy nanoparticle in contact with a solid nanowire have been modelled based on the minimization of a Gibbs free energy function. The Gibbs free energy consists of a bulk, surface and interface contribution. The bulk contribution is taken from CALPHAD thermodynamic databases and the surface properties from the literature. The effect of particle size and surface and interfacial properties on the liquidus line of the Au-Ge and In-Si systems has been studied. The results are compared to the bulk phase diagram and phase equilibria calculated for nano-systems with different geometries.     

Characterization and humidity sensing properties of Bi0.5Na0.5TiO3-Bi0.5K0.5TiO3 powder synthesized by metal-organic decomposition

Bi_0.5Na_0.5TiO₃-Bi_0.5K_0.5TiO₃ (BNT-BKT) powder is synthesized by a metal-organic decomposition method and characterized by field-emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), and X-ray diffraction (XRD). A humidity sensor, which is consisted of five pairs of Ag-Pd interdigitated electrodes and an Al₂O₃ ceramic substrate, is fabricated by spin-coating the BNT-BKT powder on the substrate. Good humidity sensing properties such as high response value, short response and recovery times, and small hysteresis are observed in the sensing measurement. The impedance changes more than four orders of magnitude within the whole humidity range from 11% to 95% relative humidity (RH) at 100 Hz. The response time and recovery time are about 20 and 60 s, respectively. The maximum hysteresis is around 4% RH. The results indicate that BNT-BKT powder is of potential applications for fabricating high performance humidity sensors.     

Effect of soft-hard segment structure on vapor responsiveness of polyurethane conducting composite thin films loaded with multi-walled carbon nanotubes

A series of multi-walled carbon nanotubes/polyurethane (MWNTs/PU) composite conducting dispersoids were prepared via an in situ coupling reaction among linear hydroxyl-terminated polymer diols, 1,6-hexamethylene diisocyanate (HDI) and various chain extenders. The composite conducting thin films were formed by spin-coating and depositing the dispersoids onto comb-like electrode substrates. The resulting structure and the dispersion quality of MWNTs in the dispersoids were examined by means of FTIR, XRD, TEM, SEM and UV-vis analyses. The response of the as-prepared films toward some volatile organic solvent vapors such as benzene, anhydrous ether, acetone and chloroform was evaluated. The experimental results indicated that the composite conducting films constructed by hydroxyl-terminated poly(butadiene-co-acrylonitrile), trimethylolpropane, and MWNTs-OH bear better vapor responsiveness. The dispersion behavior of MWNTs in the dispersoids, types of MWNTs and soft-hard segmental compositions are believed to be closely related with the sensing properties of the films. In particular, the chemical linkage of MWNT-OH with HDI in the PU matrix is expected to improve the dispersivity and further to enhance the sensing properties of the composite sensors. The vapor sensing properties well reveal that these materials have a possibility as a candidate of volatile organic solvent vapor sensors.     

基于几何不变量的直线匹配方法

针对目前直线匹配算法大多基于直线段支持区域的几何特性、灰度特性,但这些特性又极易受外界因素干扰造成匹配失败的情况,提出了基于直线几何不变量的匹配方法,该方法在无任何已知条件的情况下,运用叉积符号、点的线束交比不变量进行直线匹配。对于各个视点图像,采用Hough变换提取直线间交点集,再采用Graham扫描法构造一个最小的凸包,并通过匹配凸包顶点的交比序列来建立点与点的对应关系,选取其中一个对应关系完成直线的匹配。实验结果表明,该方法鲁棒性较好,具有广泛的应用性。     

The computational complexity of ideal semantics

We analyse the computational complexity of the recently proposed ideal semantics within both abstract argumentation frameworks (afs) and assumption-based argumentation frameworks (abfs). It is shown that while typically less tractable than credulous admissibi-lity semantics, the natural decision problems arising with this extension-based model can, perhaps surprisingly, be decided more efficiently than sceptical preferred semantics. In particular the task of finding the unique ideal extension is easier than that of deciding if a given argument is accepted under the sceptical semantics. We provide efficient algorithmic approaches for the class of bipartite argumentation frameworks and, finally, present a number of technical results which offer strong indications that typical problems in ideal argumentation are complete for the class of languages decidable by polynomial time algorithms allowed to make non-adaptive queries to a C oracle, where C is an upper bound on the computational complexity of deciding credulous acceptance: C=np for afs and logic programming (lp) instantiations of abfs; for abfs modelling default theories.     

Structural and electrical properties of mixed oxides of manganese and vanadium: A new semiconductor oxide thermistor material

Binary oxides of manganese and vanadium have been synthesized by solid state sintering, in which the mass ratio of the individual components Mn₂O₃ and VO₂ have been varied from 90:10 to 5:95. The bulk ceramic samples were characterized by X-ray diffraction and scanning electron microscopy with energy dispersive X-ray analysis. The initial compositions either rich in Mn₂O₃ or in equi-proportion by mass with VO₂ yield β-Mn₂V₂O₇ or a new crystalline form of Mn₂V₂O₇, with unit cell parameters: a = 7.73091 Å, b = 6.640788 Å, c = 6.70779 Å α = γ = 90° and β = 98.7086° which is designated as γ-Mn₂V₂O₇. The compositions, richer in VO₂ produce MnV₂O₆ co-existing with V₂O₅ the proportion of which increases with increase in VO₂. The surface microanalysis shows a spherical-granular morphology in Mn₂V₂O₇ structure and plate/rod-like structures co-existing with granular morphology in case of MnV₂O₆ together with V₂O₅. The electrical parameters of the negative temperature coefficient thermistors were determined. Depending on the constituent oxide composition, the NTC thermistors showed room temperature resistivity in the range of 6.52 × 10² to 6.1 × 10⁶ Ω-cm. The thermistor constant and activation energy are in the range of 0.12–0.458 eV and 1393–4801 K, respectively.     

基于时空动态性的MANETs入侵防御模型

移动自组网(Mobile Ad Hoc Networks,MANETs)的固有特性(如有限资源、动态拓扑等)使其比有线网络更易遭受各种安全威胁。现有的MANETs安全技术不能有效适应这些特性,尤其是不能在网络性能和网络安全之间保持平衡。在MANETs时空动态性及其识别的基础上,构建了安全威胁和入侵防御收益与代价的量化评估指标体系,提出了一种系统化的MANETs入侵防御系统模型(IDMSLP),并实现基于网络安全和性能平衡的防御策略生成与防御性能优化方法。通过比较分析,IDMSLP可有效地克服已有MANETs安全技术存在的缺陷,可适于MANETs应用。     

Exploring the potential of boron-doped nanographene as efficient charge transport and nonlinear optical material: A first-principles study

Owing to their excellent electrochemical properties, graphenes found applications in several fields ranging from semiconductors, solar cells, field effect transistors, and nanoscale electronic devices as well as in nonlinear optical (NLO) applications. The structural features, electro-optical, charge transport and nonlinear optical properties of the boron-doped graphene (BG) compound 1 were studied using density functional theory methods The BG compound comprises a central electron deficient site of boron atoms, which can serve as electron acceptor while terminal alkoxy groups as donors leading to powerful donor-π-acceptor (D-π-A) configuration. The experimental crystal structure was successfully reproduced by optimized ground state geometry at PBE0/6-311G* level of theory for isolated molecule. The experimental lattice parameters, geometries, crystal presentation and alignment of molecules in the unit cells as well as their packing orientation of BG compound 1 was also efficiently reproduced by applying periodic boundary conditions (PBC) at PBE level. The comprehensive intramolecular charge transfer (CT) was realized from terminal rings of the HOMO to the electron deficient sites of boron atoms of the LUMO. The nature of BG compound 1 might be more towards hole transport even though its hole reorganization energy is twice than that of the electron one due to the significant higher hole transfer integral values. The superior hole transfer integrals and intrinsic mobility values of the BG compound 1 might lead remarkable hole transport contender as compared to many other organic materials. The narrow band gap, density of states profile, dielectric function, uniform conductivity functions and noteworthy electronic as well as CT properties revealed that the BG compound 1 might be proficient optoelectronic contestant having intermolecular CT as well as intramolecular CT with optimal stability. A comparison of static third-order polarizability <γ> of BG compound 1, as calculated in present investigation, was also performed with some standard NLO molecules as well as graphene nanoflakes. Moreover, longitudinal component γ_zzzz of parent compound has been found 12 and 4 times larger than those of previously reported open-shell poly aromatic hydrocarbons (PAH). Interestingly, by increasing the donor ability, i.e., introduction of C₂H₂PhNH₂ groups in place of OC₄H₉ groups (BG compound 3) at terminal positions boosts the <γ> amplitude ∼ 8 times than that of its parent BG compound 1.