二维和三维纺织结构复合材料弹性性能的研究

提出了预测纺织结构复合材料弹性模量的理论方法，该法考虑了结构中实际存在的纬向纤维束和经向纤维束的曲屈对纺织结构复合材料弹性性能的影响，建立了复合材料弹性性能与织物结构参数——纬向和经向纤维束平均取向角之间的关系；并通过实验测试考察了以二维和三维织物制备的碳纤维织物／环氧树脂复合材料的弹性性能，将弹性模量的理论计算结果和实验数据相比较。

A first-principles study on electronic structure and elastic properties of Al_4Sr, Mg_2Sr and Mg_(23)Sr_6 phases

The electronic structures and mechanical properties of Al4Sr, Mg2Sr and Mg23Sr6 phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al4Sr has the strongest alloying ability as well as the highest structural stability. The elastic parameters were calculated, and then the bulk modulus, shear modulus, elastic modulus and Poisson ratio were derived. The ductility and plasticity were discussed. The results show that Al4Sr and Mg2Sr phases both are ductile, on the contrary, Mg23Sr6 is brittle, and among the three phases, Mg2Sr is a phase with the best plasticity.

Study on structural stability,elastic and electronic properties for β-Ti under pressure based on first principles

The structural stability, elastic and electronic properties under pressure at 0 K for β-Ti have been investigated by per-forming first-principles calculations. With the increase of pressure, the structure of β-Ti becomes stabler, which is further con-firmed by the calculation for density of state （DOS）. The phase transition pressure of is about 64. 3 GPa, which is consist-ent with other theoretical predictions （63. 7 GPa） and the experimental result （50 GPa）. The pressure dependence of elastic constants shows that the low-pressure limit for a mechanically stable β-Ti is about 50 GPa with low Young？s modulus value of about 30. 01 GPa, which approaches the value of a human bone （30 GPa）. In addition, the pressure dependence of bulk modu-lus B, shear modulus G, Young’s modulus E,Poisson’s ratio σ,aggregate sound velocities,and ductility/brittleness under different pressures were also discussed. B, G and E ascend monotonously with increasing pressure, while a descends. β-Ti re-mains ductile by analysis of B/G under considered pressures.

预应力简支混凝土小箱梁荷载试验研究

为了解在50t试验荷载作用下的抗裂试验后预应力混凝土简支小箱梁的弹性性能,进行了单梁静载试验,并采用理论推导出测试断面弯矩值。根据研究表明,铺装层混凝土主要涉及梁体截面共同受力作用,其弯矩值为理论计算所得的一半。

Prediction of the thermo-elastic properties of knitted structural composites using FEM

It is a very important and complex task to estimate the thermo-elasticproperties of a textile structural composite. In this paper, the finite element method (FEM) wasused for the prediction of the orthotropic thermo-elastic properties of a composite reinforced byglass fiber knitted fabric. In order to define the final 3-D configuration of the loop reinforcingstructure, the interactions between the adjacent loops, the large displacement and the contactelements without friction were considered. The values predicted were compared with the experimentalresults.

First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys

The structural stability, electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022 structures decreases, and the structure of Pd3-xRhxV alloys tends to transform from D022 to L12. The elastic parameters such as elastic constants, bulk modulus, shear modulus, elastic modulus, and Poisson ratio, were calculated and discussed in details. Electronic structures were also computed to reveal the underlying mechanism for the stability and elastic properties.

Study on structural,mechanical and thermodynamic properties of TiAl alloy under high pressure based on first-principles

The effect of pressure on structural, mechanical properties as well as the temperature dependence of thermodynamic properties of TiAl alloy are investigated by implementing first-principles calculations. The results show that the volume decrea-ses with the pressure increasing. We calculated the CtJ at various pressures and all the results satisfy mechanical stability crite-ria, thus the TiAl alloy is mechanically stable. The elastic constants？ bulk modulus and shear modulus calculated are well in a-greement with the calculated values at zero the pressure. The bulk modulus and shear modulus increase with the pressure in-creasing, which reflects the deformation resistance, and accordingly, deformation resistance can be strengthened with the in-crease of pressure. The brittle nature of TiAl alloy turns to ductile nature in 10 - 20 GPa . The Debye temperature, linear ther-mal expansion and heat capacity are calculated using the quasi-harmonic Debye model under the pressure ranging from 0 to 50 GPa and the temperature ranging from 0 to 1 000 K, which are useful to investigate the effect of temperature and pressure on thermodynamic parameters. Finally, electronic structure is calculated at various pressures,and it can be found that the peak intensity decreases with increasing pressure and the the strength of d-d orbital of Ti is weakened but the ductility is enhanced.

Electronic structural,elastic properties of MgCu_2 and Mg_2Si phases based on first-principles calculations

The properties of MgCu2and Mg2Si phases were discussed by the first-principle calculations,which include electronicstructure,structural stability and elastic properties.The calculated structural parameters tally with experimental and previoustheoretical data.The results of formation heat and cohesive energy indicate that MgCu2has stronger structural stability andMg2Si has stronger alloying ability.The calculated results of shear modulus G,bulk modulus B and Young^modulus E indicatethat MgCu2is ductile material and Mg2Si is brittle material with larger stiffness.The calculation results of density of state(DOS)and population analysis show that the Mg〗Si has stronger ionic bond.

First Principles Study of AI-Li Intermetallic Compounds

The structural properties, heats of formation, elastic properties, and electronic structures of four compositions of binary A1-Li intermetallics, A13Li, A1Li, A12Li3, and A14Li9, are ana- lyzed in detail by using density functional theory. The calculated formation heats indicate a strong chemical interaction between A1 and Li for all the A1-Li intermetallics. In partic- ular, in the Li-rich A1-Li compounds, the thermodynamic stability of intermetallics linearly decreases with increasing concentration of.Li. According to the computational single crystal elastic constants, all the four A1-Li intermetallic compounds considered here are mechani- cally stable. The polycrystalline elastic modulus and Poisson＇s ratio have been deduced by using Voigt, Reuss, and Hill approximations, and the calculated ratios of bulk modulus to shear modulus indicate that the four compositions of binary A1-Li intermetallics are brittle materials. With the increase of Li concentration, the bulk modulus of A1-Li intermetallics decreases in a linear manner.

First-principle investigation on electronic structures and elastic properties of Al-doped MoSi_2

The electronic structures and elastic properties of Al-doped MoSi2 were calculated using the plane wave pseudo-potential method based on the density functional theory,in which the generalized-gradient approximation(GGA) was used to describe the exchange-correlation potential.Starting from the elastic constants,bulk modulus,shear modulus,elastic modulus and Poisson ratio of Al-doped MoSi2 were obtained by using the Hill method.The results indicate that conductivity of Al-doped MoSi2 is improved to some extent in comparison with that of pure MoSi2 due to the orbit hybridization of Mo 4d,Al 3p and Si 3p electrons.In addition,calculations show that the elastic modulus and the brittleness of Al-doped MoSi2 are smaller than those of pure MoSi2,which implies that it is feasible to toughen MoSi2 by doping Al.The agreement of the conclusion with experiment shows that the present theory is reasonable.

First-Principles Study of Structural,Elastic and Electronic Properties of OsSi

First-principles study of structural, elastic, and electronic properties of the B20 structure OsSi has been reported using the plane-wave pseudopotential density functional theory method. The calculated equilibrium lattice and elastic constants are in good agreement with the experimented data and other theoretical results. The dependence of the elastic constants, the aggregate elastic modulus, the deviation from the Cauchy relation, the elastic wave velocities in different directions and the elastic anisotropy on pressure have been obtained and discussed. This could be the first quantitative theoretical prediction of the elastic properties under high pressure of OsSi compound. Moreover, the electronic structure calculations show that OsSi is a degenerate semiconductor with the gap value of 0.68 eV, which is higher than the experimental value of 0.26 eV. The analysis of the PDOS reveals that hybridization between Os d and Sip states indicates a certain covalency of the Os-Si bonds.

Effects of QCD Vacuum and the Instanton Induced-Contributions to the Nucleon Structure Functions

The instanton induced cross section in deep inelastic kinematics is a subject which people are tendentious to investigate it. Instanton induced contributions are well defined for the nucleon structure function. The non-perturbative contribution to the quark distributions of structure function, F2（x, Q2）, is considered within an instanton model for the QCD vacuum. We find that the structure function may possess numerically large non-perterbative contributions which are related to the violation of chirality and correspond to the correction of parton distribution of the leading twist. It is shown that the instantons give a negative contribution to the structure function at the NLO approximation. A comparison between our results, considering instantaon effect, and the case when we do not take this effect is done. Taking into account the instanton size, p, via the modified running coupling constant we get to a good agreement between our results at the NLO and NNLO approximations and the available experimental data, specially at the low values of the Bjorken variable x 〈 0.1 which confirms the validity of our calculations.

Physical Properties of C-Si Alloys in C2/m Structure

Using the first principles calculations based on density functional theory, the crystal structure, elastic anisotropy, and electronic properties of carbon, silicon and their alloys （C12Si4, C8Si8, and C4Si12） in a monoclinic structure （C2/m） are investigated. The calculated results such as lattice parameters, elastic constants, bulk modulus, and shear modulus of C16 and Si16 in C2/m structure are in good accord with previous work. The elastic constants show that C16, Si16, and their alloys in C2/m structure are mechanically stable. The calculated results of universal anisotropy index, compression and shear anisotropy percent factors indicate that C-Si alloys present elastic anisotropy, and CsSis shows a greater anisotropy. The Poisson＇s ratio and the BIG value show that C8Si8 is ductile material and other four C-Si alloys are brittle materials. In addition, Debye temperature and average sound velocity are predicted utilizing elastic modulus and density of C-Si alloys. The band structure and the partial density of states imply that C16 and Si16 are indirect band gap semiconductors, while 612Si4, C8Si8, and C4Si12 are semi-metallic alloys.

Prediction of Pressure-Induced Structural Transition and Mechanical Properties of Mg Y from First-Principles Calculations

Using the particle swarm optimization algorithm on crystal structure prediction,we first predict that Mg Y alloy undergoes a first-order phase transition from Cs Cl phase to P4/NMM phase at about 55 GPa with a small volume collapse of 2.63%.The dynamical stability of P4/NMM phase at 55 GPa is evaluated by the phonon spectrum calculation and the electronic structure is discussed.The elastic constants are calculated,after which the bulk moduli,shear moduli,Young's modui,and Debye temperature are derived.The brittleness/ductile behavior,and anisotropy of two phases under pressure are discussed in details.Our results show that external pressure can change the brittle behavior to ductile at10 GPa for Cs Cl phase and improve the ductility of Mg Y alloy.As pressure increases,the elastic anisotropy in shear of Cs Cl phase decreases,while that of P4/NMM phase remains nearly constant.The elastic anisotropic constructions of the directional dependences of reciprocals of bulk modulus and Young's modulus are also calculated and discussed.