发动机缸盖总成气门密封性检测研究

为满足发动机缸盖总成气门密封性的要求,阐述了发动机气门密封基本理论、气门与气门座圈的配合原理、缸盖总成气门性检测原理、常见泄漏原因分析及采取的抑制措施,并用生产数据说明了措施的有效性。

Noether Symmetry of Three-Order Lagrangian Equations

Based on the three-order Lagrangian equation, pseudo-Hamilton actoon I^＊ is defined and the three-order Hamilton＇s principle and the conditions are obtained in the paper. Then, the Noether symmetry about three-order Lagrangian equations is deduced. Finally, an example is given to illustrate the application of the result.

Electronic Structure and Optical Properties of Antimony-Doped SnO_2 from First-Principle Study

A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1xO system.The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory.The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration.The increasing Sb concentration induces the band gap narrowing.Optical transition has shifted to the low energy range with increasing Sb concentration.Other important optical constants such as the dielectric function,reflectivity,refractive index,and electron energy loss function for Sb-doped SnO2 are discussed.The optical absorption edge of SnO2 doped with Sb also shows a redshift.

Failure Modes for Single-Layer Reticulated Domes Under Impact Loads

The paper presents the theory of Hamilton variation principle which is the current method for impact problem, central difference method which is efficient solution of finite element (FE) method for impact problem and adapts to solve non-linear dynamic problem. And it introduces the ANSYS/LS-DYNA which is the popular FE software for impact problem both at home and abroad. Then it gives solutions for one simple model by analytical method and ANSYS/LS-DYNA respec-tively to validate function of software, and they are consistent. Afterward, it gives model of single-layer Kiewitt reticulated dome with a span of 60 m, and the cylinder impactor, and introduces the contact interface arithmetic, especially the material model of steel (piecewise linear plasticity model) which takes stain rate into account and makes steel failure stress higher under impact loads. The vertical displacement, stress in main members, and the plastic deformation for dome under impact loads were obtained. Then four failure modes (no failure, moderate failure, global failure and slight failure) were summarized according to the rules of dynamic response. And the characteristics of dynamic response for each failure mode were shown.

First-principles investigation of cohesive energy and electronic structure in vanadium phosphides

First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadium phosphide compounds was calculated to assess their structural stability. The charge density distribution and densities of states of vanadium phosphides were discussed to study further their electronic structures. The results show that the structure of metal-rich compounds is considerably more stable than the phosphorus-rich compositions,and covalent bond exists between the V and P atoms of V3P,V2P,VP,VP2 and VP4.

Effect of vacancy defects on electronic properties and activation of sphalerite(110) surface by first-principles

The electronic properties of sphalerite(110) surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory,and the effects of vacancy defect on the copper activation of sphalerite were investigated.The calculated results indicate that surface state occurs in the band gap of Zn-vacancy sphalerite,which is from the contribution of S 3p orbital at the first layer of the surface.The presence of S-vacancy results in surface state appearing near the Fermi level and the bottom of conductor band,which are composed of S 3p and Zn 4s orbital,respectively.The surface structure of Zn-vacancy sphalerite is more stable than S-vacancy surface due to the occupation of Zn-vacancy by Cu atoms;hence,the substitution reaction of Cu for Zn vacancy is easier than the substitution of Cu for Zn atoms with S-vacancy surface.

Adsorption of NO and NH_3 over CuO/γ-Al_2O_3 catalyst

The selective catalytic reduction reaction belongs to the gas-solid multiphase reaction, and the adsorption of NH3 and NO on CuO/γ-Al2O3 catalysts plays an important role in the reaction. Performance of the CuO/γ-Al2O3 catalysts was explored in a fixed bed adsorption system. The catalysts maintain nearly 100% NO conversion efficiency at 350℃. Comprehensive tests were carried out to study the adsorption behavior of NH3 and NO over the catalysts. The desorption experiments prove that NH3 and NO are adsorbed on CuO/γ-Al2O3 catalysts. The adsorption behaviors of NH3 and NO were also studied with the in-situ diffusion reflectance infrared Fourier transform spectroscopy methods. The results show that NH3 could be strongly adsorbed on the catalysts, resulting in coordinated NH3 and NH4＋. NO adsorption leads to the formation of bridging bidentate nitrate, chelating bidentate nitrate, and chelating nitro. The interaction of NH3 and NO molecules with the Cu2＋ present on the CAl2O3 （100） surface was investigated by using a periodic density functional theory. The results show that the adsorption of all the molecules on the Cu2＋ site is energetically favorable, whereas NO bound is stronger than that of NH3 with the adsorption site, and key information about the structural and energetic properties was also addressed.

First Principles Study on Encapsulation of Alkali Metals into ZnO Nanocage

Encapsulation of alkali metals （Li, Na, K, and Rb） into Zn12O12 nanocage has been inves- tigated using density functional theory. Encapsulation of Li and Na atoms is found to be thermodynamically favorable at 298 K and 100 kPa, with negative Gibbs free energy change AG of about -130.12 and -68.43 kJ/mol, respectively. By increasing the size of encapsu- lated atom the process become less favorable so that in the cases of K and Rb encapsulations the AG values are positive. The results indicate that the LUMO, Fermi level, and specially HOMO of the cluster are shifted to higher energies so that the HOMO-LUMO gap of the cluster is significantly narrowed in all the cases. After encapsulation of the alkali metals the work function of cluster is decreased due to the shift of the Fermi level to higher energies. Therefore, the emitted electron current density from the Zn12O12 cluster will be increased.

First-Principle Calculations of Elastic Properties of Wurtzite-Type Aluminum Nitride Under Pressure

The elastic properties of the wurtzite-type aluminum nitride （w-AlN） are investigated by ab initio plane-wave pseudopotential density functional theory method. The pressure dependences of the normalized primitive cell volume V/Vo, the elastic constants cij, the aggregate elastic modulus （B, G, E）, the Poisson＇s ratio （v）, and the Debye temperature θD are successfully obtained. From the elastic constants of the w-AlN under pressure, we find that the w-AlN should be unstable at higher pressure than 61.33 GPa.

First-principles study on mechanical properties of LaMg_3 and LaCuMg_2

Abstract： With the substitution of part Mg in LaMg3 by Cu, the elastic constants CH and C12 increase while C44 decreases, implying an enhanced Poisson effect and smaller resistance to 〈001〉（100） shear. Furthermore, the bulk modulus B increases, while the shear modulus G, elastic modulus E and anisotropie ratio A are reduced. The calculated Debye temperature of LaCuMg2 is lower, implying the weaker interaction between atoms in LaCuMg2. Then, the stress-strain curves in entire range and the ideal strength at critical strain are studied. The present results show that the lowest ideal tensile strength for LaMg3 and LaCuMg2 is in the 〈100〉 direction. The ideal shear strength on the 〈 1 ^-1 0〉（110） slip system of LaMg3 is greater than LaCuMg2. The density of states and charge density distribution are further studied to understand the inherent mechanism of the mechanical properties.

Electronic Structure and Optical Properties of Zinc-Blende In_xGa_(1-x)N_yAs_(1-y) by a First-Principles Study

Electronic structure and optical properties of the zinc-blende InxGa1-xNyAs1-y system are calculated from the first-principles. Some relative simulations are performed using CA-PZ form of local density approximation in the framework of density functional theory. The supercell of intrinsic GaAs is calculated and optimized by using different methods, and the LDA-CA-PZ gives the most stable structure. The band gap of InzGa1-x As tends to decrease with the increasing In concentration. For the case of In0.0625Ga0.9375NyAs1-y, the band gap will show slight difference when N concentration is larger than 18. 75~. The optical transition of In dopant in GaAs exhibits a red shift, while it is a blue shift for the N dopant in InGaAs. Besides, dielectric function, reflectivity, refractive index and loss function in different doping model of InxGa1-xNyAs1-y are also discussed.

First-principle study of electronic structure and optical properties of Au-doped VO2

The electronic structure and optical properties of VO2 and Au-VO2 were studied using density functional theory. The calculation results show that the interaction between Au and O is stronger than that between V and O. There exists not only the covalent bonding but also ionic bonding in Au--O bond. The band gap of Au-VO2 is smaller than that of VO〉 while the dielectric constant, conductivity, and intensity of optical absorption of Au-VO2 are larger than those of VO2.

Substitution Effects on MgB2 Superconductivity

With the help of supercell method, the first-principle calculations were performed for the study of doping crystal Mg1-xAlxB2 and Mg（B1-yCy）2. Analyzing the variations of the charge distribution and the partial densities of states, we found that the compounds with doping Al to MgB2 compound and/or replacing boron by carbon exhibit new covalent bond effects and unexpected electronic properties, related to superconductivity. The study of the density of states indicates that superconductivity decreases with the increase of Al fraction and carbon concentration. There exists a transition of superconductor to non-superconductor with the change of Al doping fraction. The substitution of boron by carbon results in the decrease of the transition temperature since the decrease of the electron concentration and the lattice constant. The theoretical predictions agree with experimental observations.

Dependence of Conductance of Corrugated Graphene Quantum Dot on Geometrical Features

Dependence of conductance of corrugated graphene quantum dot(CGQD)on geometrical features includinglength,width,connection and edge is investigated by the first principles calculations.The results demonstrate that theconductance of CGQD with different geometrical features is different from each other.The positions and amplitudesof discrete levels in densities of states and transmission coefficients are sensitive to geometrical features.The I-Vcharacteristics of graphene are modified by size and edge,it is surprise the current does not change monotonously butoscillatory with length.And they are slight change for different connections.

DFT studies on the SCR reaction mechanism of nitrogen monoxide with propylene catalyzed by copper oxide

The SCR reaction mechanism of NO with C3H6catalyzed by CuO was studied by the method of Density Functional Theory(DFT)at the B3LYP/LanL2DZ levels.The optimized geometries of the stationary points on the potential surface were obtained and the transition state was confirmed by IRC and vibration analysis.The activation energy was calculated being 34.26 kJ/mol.It was shown that propylene reacted firstly with Cu forming intermediate,and then nitrogen monoxide immediately reacted with the intermediate to be reduced.It was proved to be a direct interaction mechanism.

Electronic and Magnetic Properties of Double Perovskite Ca_2CrSbO_6

First-principles calculations have been performed for the study of the electronic band structure and ferromagnetic properties of double perovskite Ca2CrSbO6. The density of states, total energy, spin magnetic moment, and charge density were calculated and analyzed in details. It is found that Ca2CrSbO6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is about 2.99#B. The chromium contributes the most in the total magnetic moments. The results indicate that Ca2CrSbO6 is half-metallic.

Ab initio prediction and characterization of phosphorene-like SiS and SiSe as anode materials for sodium-ion batteries

In this work, a density functional theory （DFT） based first-principles study is carried out to investigate tile potential of phosphorene-like SiS and SiSe monolayers as anode materials for sodium-ion （Na-ion） bat- teries. Results show that both SiS and SiSe have large adsorption energies towards single Na atom of 0.94 and -0.43 eV, owing to the charge transfers from Na to SiS or SiSe. In addition, it is found that the highest Na concentration for both SiS and SiSe is x = 1 with the chemical formulas of NaSiS and NaSiSe, corresponding to the high theoretical specific capacities for Na storages of 445.6 and 250.4 mAh g 1, respectively. Moreover, Na diffusions are very fast and show strong directional behaviors on SiS and SiSe monolayers, with the energy barriers of only 0.135 and 0.158 eV, lower than those of con- ventional anode materials for Na-ion batteries such as Na2Ti3O7 （0.19 eV） and Na3Sb （0.21 eV）. Finally, although SiS and SiSe show semiconducting behaviors, they transform to metallic states after adsorbing Na atoms, indicating enhanced electrical conductivity during battery cycling. Given these advantages, it is expected that both SiS and SiSe monolayers are promising anode materials for Na-ion batteries, and in principle, other Na-based batteries as well.

First-principles calculations of optical properties of Mg_2Pb

Based on the density functional theory （DFT）, the electronic structures and optical properties of Mg2Pb are calculated by using the local density approximation （LDA） and plane wave pseudo-potential method. The calculation results show that the indirect band gap width of Mg2Pb is 0.02796 eV. The optical properties of MgzPb have isotropic characteristics, the static dielectric function of Mg2Pb is ε1（0） = 10.33 and the refractive index is n0 = 3.5075. The maximum absorption coefficient is 4.8060×10^5 cm-1. The absorption in the photon energy range of 25-40 eV approaches to zero, shows the optical colorless and transparent behaviors.

Electronic structure and optical properties of Sn_(2x)Ga_(2(1-x))O_3 compounds

Band structure, density of states, electron density difference, and optical properties of intrinsic β-Ga2O3 and Sn2xGa2(1-x)O3 (x= 3.125%-6.25%) compounds are studied using first-principle calculations based on the density functional theory. The anisotropic optical properties are investigated by means of the complex dielectric function, which are explained by the selection rule of band-to-band transitions. All the calculation results indicate that the conductivity of Sn2xGa2(1-x)O3 is super to β-Ga2O3, and the calculated results consist with experiments that have been reported.

First-principles investigation of the effects of B impurities on the mechanical properties of NiAl intermetallics

We have investigated the effects of B impurities on the structure and mechanical properties of NiA1 intermetallics by using a first-principles pseudopotential total-energy method, based on the density functional theory with a generalized gradient approximation. We found that the impurity B atoms can either replace Ni atoms or Al atoms or both, depending on the surround- ing environment. We demonstrated that the presence of B will cause an increase in brittleness and a decrease in the ductility of NiAI for the Al-substitutional case, while causing an increase in the ductility of NiAl for the Ni-subtitutional case, based on the calculated elastic constants and the empirical criterions. This indicates that the effects of B impurities on the mechanical prop- erties of NiAl intermetallics are quite composition-dependent.