极限热弹性材料微结构的拓扑优化设计

材料技术发展一直备受科技界和产业界的关注。采用一种多相材料水平集拓扑形状优化方法,对具有周期性微结构的人工复合材料进行微结构拓扑优化设计,使复合材料具有极端的热弹性能。这一系统的数值方法,通过均匀化方法计算微结构的等效材料性能,然后采用基于多相水平集模型的参数化水平集方法实现微结构的形状和拓扑演变。多相水平集模型使用多个水平集函数的组合来描述多相材料的边界,并且不出现重叠和缺失。参数化水平集方法将汉密尔顿-雅各比偏微分方程的拓扑形状优化问题转换为一个较为简单的尺寸优化问题。由两个极限热弹性材料微结构设计算例,验证了该设计方法的可行性,为设计具备极限性能的人工材料提供了一套系统的设计方法。

First-principle calculations of ductile CeAg intermetallic compound

The first-principle calculations were performed to investigate the structural,mechanical,electronic and thermal properties of the binary ductile intermetallic compound CeAg with B2（CsCl） structure.The calculated value of lattice constant a0 for CeAg with generalized gradient approximation is 3.713-,which is in better agreement with experimental data than local spin density approximation.The negative energy of formation implies that CeAg with B2 structure is thermodynamically stable phase.The greater separation between the d bands of Ce and Ag results in weaker bond hybridization of Ce d—Ag d,which prevents formation of directional covalent bonding.The three independent elastic constants（C11,C12 and C44） are derived and the bulk modulus,shear modulus,elastic modulus,anisotropy factor,and Poisson ratio are determined to be 57.6 GPa,15.8 GPa,43.4 GPa,3.15 and 0.374,respectively.The elastic constants meet all the mechanical stability criteria.The value of Pugh＇s criterion is 3.65.The ductility of CeAg is predicted if Pugh＇s criterion is greater than 1.75.Furthermore,the variations of volume,bulk modulus,heat capacity,and thermal expansion coefficient with temperature and/or pressure were calculated and discussed.

Elastic and thermodynamic properties of Re_2N at high pressure and high temperature

First principles calculations are preformed to systematically investigate the elastic and thermodynamic properties of Re2N at high pressure and high temperature. The Re2N exhibits a clear elastic anisotropy and the elastic constants C11 and C33 vary rapidly in comparison with the variations in C12, C13 and C44 at high pressure. In addition, bulk modulus B, elastic modulus E, and shear modulus Gas a function of crystal orientations for Re2N are also investigated for the first time. The tensile directional dependences of the elastic modulus obey the following trend： [0001] [1211] [1010] [1011]EEEE〉〉〉 . The shear moduli of Re2N within the （0001） basal plane are the smallest and greatly reduce the resistance of against large shear deformations. Based on the quasi-harmonic Debye model, the dependences of Debye temperature, Grüneisen parameter, heat capacity and thermal expansion coefficient on the temperature and pressure are explored in the whole pressure range from 0 to 50 GPa and temperature range from 0 to 1600 K.

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.

Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation

118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.

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.

Thermoelastic stresses in a uniformly heated functionally graded isotropic hollow cylinder

The axisymmetric thermoelastic problem of a uniformly heated, functionally graded isotropic hollow cylinder is considered. An analytical form of solution is proposed. For the case when the Young's modulus and thermal expansion coefficient have a power\|law dependence on the radial coordinate, explicit exact solution is obtained. For the degenerated case, i.e. when the cylinder is homogeneous and isotropic, no stresses will occur provided it is subjected to a uniform temperature. Numerical results are finally given and some important inclusions are obtained.

Elasticity under pressure and thermal property of Mg2La from first-principles calculations

The elastic properties, thermodynamic and electronic structures of Mg_2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C_(11) more than that of C_(12) and C_(44). Specifically, higher pressure leads to greater bulk modulus(B), shear modulus(G), and elastic modulus(E). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume(V/V_0), bulk modulus(B), heat capacity(C_v), thermal expansion coefficient(α), and Debye temperature(■). Finally, the electronic structures associated with the density of states(DOS) and Mulliken population are analyzed.

Analytical Bond-order Potential for hcp-Y

The lattice parameters, elastic constants, cohesive energy, structural energy differences, as well as the properties of point defects and planar defects of hexagonal closepacked yttrium （hcpY） have been studied with ab initio density functional theory for constructing an ex tensive database. Based on an analytical bondorder poial scheme, empirical manybody interatomic potential for hcpY has been developed. The model is fitted to some properties of Y, e.g., the lattice parameters, elastic constants, bulk modulus, cohesive energy, vacancy formation energy, and the structural energy differences. The present potential has ability to reproduce defect properties including the selfinterstitial atoms formation energies, vacancy formation energy, divacancy binding energy, as well as the bulk properties and the thermal dynamic properties.

Thermoelastohydrodynamic behaviour of inclined-ellipse dimpled gas face seals

The thermoelastohydrodynamic performance of an inclined-ellipse dimpled gas face seal is analyzed. The pressure distributions of the gas film and temperature fields of the seal rings and gas film are presented considering thermal and elastic distortions.Then, the influences of texturing parameters, including dimple inclination angle and dimple depth, on sealing performance are investigated under different operating parameters such as rotational speeds and seal pressures. The results show that face distortions lead to a decrease in the hydrodynamic effect at high rotational speed. The analysis shows that the opening force can decrease by more than 50% as the rotational speed increases from 0 to 35000 r min^(-1). The influence of face distortion on the seal performance, such as opening force and leakage characteristic, gradually increases with the rotational speed.

Analysis of heat transfer performance for turbulent viscoelastic fluid-based nanofluid using field synergy principle

In this paper,the field synergy principle is firstly performed on the viscoelastic fluid-based nanofluid and other relevant fluid in channel at turbulent flow state to scrutinize their heat transfer performance based on our direct numerical simulation database.The cosine values of intersection angle between velocity vector and temperature gradient vector are calculated for different simulated cases with varying nanoparticle volume fraction,nanoparticle diameter,Reynolds number and Weissenberg number.It is found that the filed synergy effect is enhanced when the nanoparticle volume fraction is increased,nanoparticle diameter is decreased and Weissenberg number is decreased,i.e.the heat transfer is also enhanced.However,the filed synergy effect is weakened with the increase of Reynolds number which may be the possible reason for the power function relationship in empirical correlation of heat transfer between heat transfer performance and Reynolds number with the constant power exponent lower than 1.Finally,it is also observed that the field synergy principle can be used to analyze the heat transfer process of viscoelastic fluid-based nanofluid at the turbulent flow state even if some negative cosine values of intersection angle exist in the flow field.