Theoretical Study of Geometric Structures for Ground-state Al_nC(n=2-7) Clusters

With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC（n = 2-7） configurations have been searched and calculated by improved minimum energy paths（MEPs） by setting ＂imaging product＂.A new high symmetry,supervalence isomer of Al5C cluster,i.e.,D5h-Al5C,at the local minimum in the MEPs is detected.Several parameters,such as binding energy,HOMO-LUMO energy gap,vertical electron detachment energy and electron affinity energy,are calculated to characterize and evaluate the stability of three Al5C configurations,i.e.,D5h-Al5C,Cs-Al5C and C1-Al5C.The results show that the D5h-Al5C cluster is the ground state structure instead of Cs-Al5C.Due to the formation of many central σ bonds after polymerizing for D5h-Al5C,the decrease of the energy for HOMO orbit results in more territory for HOMO electrons of dislocation effect,then the energy difference between HOMO and LUMO is increasing to enhance the stability of molecules to produce such supervalence structure of Al5C cluster.The configuration evolution between D5h-Al5C,Cs-Al5C and C1-Al5C and the synthesis preference in the mode of Al5 ＋ C → Al5C reveals that the Cs-Al5C and C1-Al5C con-figurations are permissive to coexist with D5h-Al5C structure in energetics.

Evaluation of the Residual Capacity of a Submarine for Different Limit States with Various Initial Imperfection Models

The current design philosophy for submarine hulls,in the preliminary design stage,generally considers as governing limit states material yielding along with various buckling modes.It is common belief that,beyond the design pressure,material yielding of the shell plating should occur first,eventually followed by local buckling,while global buckling currently retains the highest safety factor.On the other hand,in the aeronautical field,in some cases structural components are designed in such a way that local instability may occur within the design loads,being the phenomena inside the material elastic range and not leading to a significant drop in term of stiffness.This paper is aimed at investigating the structural response beyond a set of selected limit states,using nonlinear FE method adopting different initial imperfection models,to provide the designers with new information useful for calibrating safety factors.It was found that both local and global buckling can be considered as ultimate limit states,with a significant sensitivity towards initial imperfection,while material yielding and tripping buckling of frames show a residual structural capacity.In conclusion,it was found that the occurrence of local buckling leads to similar sudden catastrophic consequences as global buckling,with the ultimate strength capacity highly affected by the initial imperfection shape and amplitude.

THE AUTOMATIC GENERATION OF LIMIT STATE FUNCTION OF HINGED STRUCTURE

In this paper, the theorem of structure continual variation of truss structure in the analysis of structure reliability is derived, and it is used to generate limit state function automatically. We can avoid repeated assembly of global stiffness matrix and repeated inverse operations of the matrix caused by constant changes of structure topology. A new criterion of degenerate of the structure into mechanism is introduced. The calculation examples are satisfactory.

Resonance Raman Spectroscopic and Theoretical Study of Geometry Distortion of Thiourea in 2^1A State

The A-band resonance Raman spectra of thiourea were obtained in water and acetonitrile solution. B3LYP/6-311＋＋G（3df,3pd） and RCIS/6-311＋＋G（3df,3pd） calculations were done to elucidate the ultraviolet electronic transitions, the distorted geometry structure and the saddle point of thiourea in 21A excited state, respectively. The resonance Raman spectra were assigned. The absorption spectrum and resonance Raman intensities were modeled using Heller＇s time-dependent wavepacket approach to resonance Raman scattering. The results indicate that largest change in the displacement takes place with the C--S stretch mode u6 （｜△｜=0.95） and noticeable changes appear in the H5N3H6＋H8N4H7 wag v5 （｜△｜=0.19）, NCN symmetric stretch^-C--S stretch＋N3H6＋H8N4 wag v4 （｜△｜=0.18）, while the moderate intensities of 2-15 and 4-15 are mostly due to the large excited state frequency changes of v15, but not due to its significant change in the normal mode displacement. The mechanism of the appearance of even overtones of the S-CN2 out of plane deformation is explored. The results indicate that a Franck-Condon region saddle point is the driving force for the quadric phonon mechanism within the standard A-term of resonance Raman scattering, which leads to the pyramidalization of the carbon center and the geometry distortion of thiourea molecule in 21A excited state.

Ab initio calculation on accurate analytic potential energy functions and harmonic frequencies of c^3∑g^＋ and B^1-Пu states of dimer 7Li2

The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.

Electronic structures and magnetoelectric properties of tetragonal BaFeO_3:an ab initio density functional theory study

First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 （BFO）. Local spin density approximation （LSDA） plus U （LSDA＋U） treatment modified the metallic behaviour to insulated one with a band gap of 4.12eV. The spontaneous polarization was found to be 89.3μC/cm^2 with Berry phase scheme in terms of the modern theory of polarization. Fe-3d eg were split into two singlet states （dz2 and dx2-v2）, and Fe-3d t2g were split into one doublet states（dze and dyz） and one singlet states（dzy） after Fe and O displaced along the c axis. Meanwhile the occupation numbers of dx2, dxz, dyz and OT pz （on the top of Fe） were increased at the expense of those in xy plane. Our results showed that it was the sensitivity of hybridization to ferroelectric distortions, not just the total change of hybridization, that produced the possibility of ferroelectricity. Moreover, the increasing occupation numbers of OT pz and Fe dz2 favoured the 180° coupling between Fe-3d eg and Fe-3d t2g, leading to ferromagnetic ordering, which has been confirmed by the increase of magnetic moment by 0.13μB per formula unit in the polarized direction. Hence, the magnetization can be altered by the reversal of external electric field.

Analyze Obama’s State of the Union 2015——From the Perspective of Halliday’s Systemic Functional Grammar

The present study uses textual function of metafunction in Halliday’s Systemic Functional Grammar as the theoretical framework,focusing on Thematic structures of political discourses.This thesis moves on to analyze the State of the Union Address and its Chinese version from the perspective of a contrastive study,aiming to find out English-Chinese translation approaches.The study findings give rise to two implications for E-C translation in Obama’s Address For one thing,a thematic structure,without any change of word orders,can be directly translated into a SV pattern in a topic-comment structure.For another,it has to be restructured into non-SV patterns.It helps to apply the strategy in the target text of Obama’s State of the Union Address.

Synthesis,Crystal and Band Structures,and Optical Properties of Mercury Pnictide Halide Hg_(19)As_(10)Br_(18)

A mercury pnictide halide semiconductor Hg19As10Br18（1） has been prepared by the solid-state reaction and structurally characterized by single-crystal X-ray diffraction analysis.Compound 1 crystallizes in triclinic,space group P with a = 11.262（4）,b = 11.352（4）,c = 12.309（5） ,α = 105.724（2）,β = 105.788（4）,γ = 109.0780（10）° and V = 1314.3（8） 3.The structure of 1 is composed of parallel perovskite-like layers bridged by the linearly coordinated Br atoms to form a three-dimensional framework.The optical properties were investigated in terms of the diffuse reflectance spectrum.The electronic band structure along with density of states（DOS） calculated by DFT method indicates that compound 1 is a semiconductor with an indirect band gap,and that the optical absorption is mainly originated from the charge transitions from Br-4p and As-4p to the Hg-6s states.

Durability design of prestressed concrete structures

Based on the durability characteristics of prestressed concrete structures,the durability limit states of carbonation and chloride ion attack are defined, respectively.Durability predicting models on the basis of reliability mathematics and stochastic processes areconstructed, and the pure theoretical formulae of failure probability of prestressed concretestructures are analyzed. In addition, a simple durability design method for carbonation ofstructures is put forward. According to the analysis, the durability of prestressed concretestructures is superior to that of traditional structures. The research also indicates that theconcrete cover prescribed in the current code (GB 50010-2002) is not adequate. The rational coverthickness should notbe less than 35 or 45 mm according to carbonation or chloride ion attack,respectively.

Modeling of deformation processes in rock massif in the vicinity of underground goafs considering the formation of discontinuity zones

The construction of mechanical-mathematical model and numerical method for the deformation processes of rock massifs with goafs and underground structures is very complex and also important task in modern rock mechanics.In this study,the mechanical-mathematical model is developed for rock massif in vicinity of underground goafs considering the internal block-layered structure of the rock massif.A new constitutive model is introduced in this study to describe the negative Poisson’s ratio for the lock-layered structure.Two types of defining equations systems for studying the state of a rock massif taking into account the block-layered structure are described.Finally,several examples are given using the present mechanical-mathematical model.

Analysis of Reliability for 3-State Device Network with Link-Capacities

This paper presents a concept of the 3-state device system with link-capacity, whichcan, besides its normal operative state, assume two different failure states: an open-mode and ashorted-mode failure state. The 3-state system reliability analysis often uses flow required andprobability of the device to compute the probability of the system with link-capacity. We use themethod of max-flow and min-cut theorem, give four theorems to reduce 3-state device network withlink-capacity reliability problems to 2-state problems. For practical, relevant network sizes (up to100 components), the algorithm is fast and efficient.

Matrix description of differential relations of moment functions in structural reliability sensitivity analysis

In a structural system reliability analysis that lacks probabilistic information, calculating the numerical characteristics of the state functions, especially the first four moments of the state functions, is necessary. Based on that, the structural system reliability is analyzed with a fourth-order moment method. The reliability sensitivity is required to conduct the differential operation of the numerical characteristic functions. A reliability sensitivity analysis formula is then derived in combination with the relation of the differential operation. Based on the matrix theory and Kronecker algebra, this paper systematically derives a matrix expression of the first four moments of the state functions, and establishes the matrix relation between the first four moments of the state functions and those of the basic random variables. On this basis, a differential operation formula of the first four moments of the state functions is further derived against the first four moments of the basic random variables. The vector relation between the state functions and the multidimensional basic random variables is described by means of the matrix operation to extend the operation method. Finally, a concise and intuitive formula is obtained to explore the inherent essential relation between the numerical characteristics of the state functions and those of the basic random variables, leading to a universal equation for the two kinds of numerical characteristics.

A study on strain affecting electronic structures and optical properties of wurtzite Mg_(0.25) Zn_(0.75) O by first-principles

We have made a first principles study to investigate density of states, band structure, the dielectric function and absorption spectra of wurtzite Mg0.25Zn0.75O. The calculation is carried out in a-axis and c-axis strain changing in the range from 0.3 to -0.2 in intervals of 0.1. The results calculated from density of states show that the bottom of conduction band is always dominated by Zn 4s and the top of valence band is always dominated by O 2p in a-axis and c-axis strain. Zn 4s will shift to higher energy range when a-axis strain changes in the range from 0.3 to 0, and then shift to lower energy range when a-axis strain changes in the range from 0 to -0.2. But Zn 4s will always shift to higher energy range when c-axis strain changes in the range from 0.3 to -0.2. The variations of band gap calculated from band structure and absorption spectra are also investigated, which are consistent with the results obtained from density of states. In addition, we analyse and discuss the imaginary part of the dielectric function ε2.

The structure and the analytical potential energy function of NH_2(X^2B_1)

This paper reports that the equilibrium structure of NH2 has been optimized at the QCISD/6-311＋＋G （3df, 3pd） level. The ground-state NH2 has a bent （C2v, X^2B1） structure with an angle of 103.0582°. The geometrical structure is in good agreement with the other calculational and experimental results. The harmonic frequencies and the force constants have also been calculated. Based on the group theory and the principle of microscopic reversibility, the dissociation limits of NH2（C2v, X^2B1） have been derived. The potential energy surface of NH2（X^2B1） is reasonable. The contour lines are constructed, the structure and energy of NH2 reappear on the potential energy surface.

<i>Ab-Initio</i>Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe)

We report results on electronic, transport, and bulk properties of rock-salt magnesium selenide (MgSe), from density functional theory (DFT) calculations. We utilized a local density approximation (LDA) potential and the linear combination of atomic orbitals formalism (LCAO). We followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), to perform a generalized minimization of the energy, down to the actual ground state of the material. We describe the successive, self-consistent calculations, with augmented basis sets, that are needed for this generalized minimization. Due to the generalized minimization, our results have the full, physical content of DFT, as per the second DFT theorem [AIP Advances, 4, 127104 (2014)]. Our calculated, indirect bandgap of 2.49 eV, for a room temperature lattice constant of 5.460 Å, agrees with experimental findings. We present the ground-state band structure, the related total and partial densities of states, DOS and PDOS, respectively, and electron and hole effective masses for the material. Our calculated bulk modulus of 63.1 GPa is in excellent agreement with the experimental value of 62.8 ± 1.6 GPa. Our predicted equilibrium lattice constant, at zero temperature, is 5.424 Å, with a corresponding indirect bandgap of 2.51 eV. We discuss the reasons for the agreements between our findings and available, corresponding, experimental ones, particularly for the band gap, unlike the previous DFT results obtained with ab-initio LDA or GGA potentials.

Reliability Improvement of Large Multi-state Series-parallel Systems

In the paper, excess methods for improving the reliability of multi-state series-parallel systems are presented： for the hot reserve of single components, the cold reserve of single components, and the mixed （hot and cold） reserve of single components. A process is also introduced to improve the reliability of these methods by replacing their components with more reliable ones. New theorems for multi-state limit reliability functions in homogeneous and non-homogeneous series-parallel large systems composed of components with improved reliability are presented, and applied to compare the effects of these systems in different reliability improving methods.

Classification of VxOy^q Clusters by △=2y＋q-5x

Vanadium oxide clusters VxOy^q（x≤8, q=0, ±1） are classified according to the oxidation index （△=2y＋q-5x） of each cluster. Density functional calculations indicate that clusters with the same oxidation index tend to have similar bonding characters, electronic structures, and reactivities. This general rule leads to the findings of new possible ground state struc- tures for V206 and V3O6＋ clusters. This successful application of the classification method on vanadium oxide clusters proves that this method is very effective in studying the bonding properties of early transition metal oxide clusters.

土坡稳定Hasofer-Lind可靠度指标的计算方法

工程中较为常用的是Hasofer和Lind提出的不变二阶矩可靠度指标,可采用正交变换法、MonteCarlo法、优化等方法求解β值。使用优化方法求解Hasofer-Lind可靠度指标,避免了相关变量的独立变换以及求极限状态函数对基本变量的偏导数这两个问题。本文明确了Hasofer-Lind可靠度指标的物理意义,提出了Hasofer-Lind可靠度指标在Fortran语言中的优化求解方法,通过与Excel规划求解器计算结果对比,表明本方法计算结果可靠,多变量情况下可靠度指标能够迅速收敛。该方法直接在基本变量空间求解,与已有的利用Fortran语言编制的边坡稳定程序无缝连接,除了可以用于求解边坡稳定分析中c和φ相关问题之外,还可以计算考虑土工参数空间变异情况下的土坡可靠度指标。

Fermi level pinning effects at gate–dielectric interfaces influenced by interface state densities

The dependences of Fermi-level pinning on interface state densities for the metal-dielectric, ploycrystalline silicon-dielectric, and metal silicide-dielectric interfaces are investigated by calculating their effective work functions and their pinning factors. The Fermi-level pinning factors and effective work functions of the metal-dielectric interface are observed to be more susceptible to the increasing interface state densities, differing significantly from that of the ploycrystalline silicon-dielectric interface and the metal silicide-dielectric interface. The calculation results indicate that metal silicide gates with high-temperature resistance and low resistivity are a more promising choice for the design of gate materials in metal-oxide semiconductor（MOS） technology.