Indentation of transversely isotropic power-law hardening materials: computational modelling of the forward and reverse problems

Using a combination of dimensional analysis and large deformation finite element simulations of triple indentations of 120 materials, a framework for capturing the indentation response of transversely isotropic materials is developed. By considering 4800 combinations of material properties within the bounds of the original set of 120 materials, forward algorithms that predict the indentation response of materials and reverse algorithms that predict the materials’ elastic and plastic properties from experimentally measured indentation responses are formulated for both longitudinal and transverse indentations. Issues of accuracy, reversibility, uniqueness and sensitivity within the context of the indentation of transversely isotropic materials are addressed carefully. Using 1400 combinations of material properties, it is demonstrated that there is perfect reversibility between the material properties and their indentation responses as predicted by the forward and reverse algorithms. On average, the differences between the results of the finite element analysis and those predicted by the forward algorithms for longitudinal or transverse indentations are less than 1%, thus demonstrating the high accuracy and uniqueness of the forward analysis. For longitudinal and transverse indentations, the reverse algorithms provide accurate results in most cases with an average error of 3 and 6%, respectively. A sensitivity analysis with a ±2% variation in the material properties in the forward algorithm and ±2% variation in the indentation responses in the reverse algorithms demonstrated the robustness of the algorithms developed in the present study, with the longitudinal indentations providing relatively less sensitivity to variability in indentation responses as compared to the transverse indentations.     

Influence of intensity on the steady and transient state space—charge fields in photorefractive polymers

We have proven theoretically that there are sublinear,linear and superlinear relations between the response rates and total incident intensity for different cases of traps in photorefractive polymer materials.These relations were observed in inorganic photorefractive crystals many years ago.Also,the steady-state space-charge field is a function of the total incident intensity,which has also been found in inorganic photorefractive crystals.We have measured the relations of the steady-state diffraction efficiency and the response rate with respect to the total incident intensity in the photorefractive composite consisting of the polymer (N-vinylcarbazole) (PVK) doped with 4,4‘-n-pentylcyanobiphenyl (5CB) and C60.The results obtained show that the composite belongs to the case of low trap density.     

Molecular-dynamics simulation of a glassy polymer melt: Incoherent scattering function

We present simulation results for a model polymer melt, consisting of short, nonentangled chains, in the supercooled state. The analysis focuses on the monomer dynamics, which is monitored by the incoherent intermediate scattering function. The scattering function is recorded over six decades in time and for many different wave-vectors which range from the size of a chain to about three times the maximum position of the static structure factor. The lowest temperatures studied are slightly above , the critical temperature of mode-coupling theory (MCT), where was determined from a quantitative analysis of the - and -relaxations. We find evidence for the space-time factorization theorem in the -relaxation regime, and for the time-temperature superposition principle in the -regime, if the temperature is not too close to . The wave-vector (q-) dependence of the nonergodicity parameter, of the critical amplitude, and the -relaxation time are in qualitative agreement with calculations for hard spheres. For q larger than the maximum of the structure factor the -relaxation time already agrees fairly well with the asymptotic MCT-prediction . The behavior of the relaxation time at small q can be rationalized by the validity of the Gaussian approximation and the value of the Kohlrausch stretching exponent, as suggested in neutron-scattering experiments. Received 30 October 1998     

Effects of cooling rates on the mechanical properties of a Ti-based bulk metallic glass

Mechanical properties of the glassy specimens fabricated at different cooling rates with a composition of Ti40Zr25Cu12Ni3Be20 were systematically investigated. It was confirmed that faster cooling rates caused not only a larger amount of frozen-in free volume but also a higher glass transition temperature in the bulk glassy alloy. Increase in the free volume was found to favor plastic deformation and then to give rise to larger compressive plasticity, whilst the rise in the glass transition temperature seem...     

Static and cyclic mechanical behaviours and fracture mechanisms of Zr-based metallic glass at elevated temperatures

To comprehensively understand the quantitative mechanical–thermal properties and fracture mechanisms of Zr-based bulk metallic glass (BMG), by using self-made miniature tensile/compressive device and motor-piezoelectric coupling driven fatigue device, a series of static and dynamic mechanical tests at elevated temperatures of bulk Zr₅₅Cu₃₀Al₁₀Ni₅ BMG with glass transition temperature T_g of 411°C were carried out. Uniaxial tensile and compressive behaviours at temperatures with range from RT to 400°C were experimentally obtained by means of digital speckle correlation analysis, the estimation of Young’s modulus and fracture strengths as a function of the applied temperatures were investigated. The static and cyclic fracture morphologies at various temperatures were obtained to describe the mechanical–thermal fracture mechanisms in detail. The coupling effect of loading types, stress-induced temperature rise and applied temperature on the evolution of cleavage features, dimples, vein patterns and shear softening behaviours were investigated.     

金属玻璃的键态特征与塑性起源

由于缺乏位错、晶界等典型的晶格缺陷,金属玻璃体系中承载力的形变单元为短程序或中程序原子团簇,键的强度及成键方向是影响原子间协调变形能力主要因素.本文通过与晶态合金对比,指出金属玻璃中原子键合方式与宏观力学性能的潜在关系,综述了金属材料电子结构与力学性能内在关系的最新研究进展,并系统介绍了金属玻璃电子结构特征、表征参量和主要测试手段,使读者对金属玻璃体系中原子间的键态特征有较清晰的认识,对进一步探索本征塑性较好的金属玻璃体系具有一定指导意义.     

Mechanical and thermodynamic properties of cubic YH_2 under high pressure:Prediction from first-principles study

First-principles calculations are used to investigate the mechanical and thermodynamic properties of cubic YH2 at different pressures and temperatures. The generalized gradient approximation （GGA） with Perdew-Burke-Ernzerhof （PBE） method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a and bulk modulus B are in good accordance with the available experimental values. According to the Born-Huang criteria for mechanical stability, elastic constants are calculated from the strain-induced stress method in a pressure range from 0 to 67.1 GPa. Isotropic wave velocities and sound velocities are discussed in detail. It is found that the Debye temperature decreases monotonically with the increase of pressure and that YH2 has low anisotropy in both longitudinal and shear-wave velocities. The calculated elastic anisotropic factors indicate that YH2 has low anisotropy at zero pressure and that its elastic anisotropy increases as pressure increases. Through the quasi-harmonic Debye model, in which phononic effects are considered, the thermodynamic properties of YH2, such as the relations of （V-Vo）/Vo to the temperature and the pressure, the dependences of heat capacity Cv and thermal expansion coefficient a on temperature and pressure ranging from 0 to 2400 K and from 0 to 65 GPa, respectively, are also discussed.     

Influence of dynamic tissue properties on temperature elevation and lesions during HIFU scanning therapy: Numerical simulation

When large tumors are treated,ablation of the entire volume of tumors requires multiple treatment spots formed by high intensity-focused ultrasound(HIFU)scanning therapy.The heating effect of HIFU on biological tissue is mainly reflected in temperature elevation and tissue lesions.Tissue property parameters vary with temperature and,in turn,the distribution of temperature as well as the heating effects change accordingly.In this study,an HIFU scanning therapy model considering dynamic tissue properties is provided.The acoustic fields and temperature fields are solved combining the Helmholtz wave equation with Pennes bio-heat transfer equation based on the finite element method(FEM)to investigate the effects of various tissue properties(i.e.,the attenuation coefficient,acoustic velocity,thermal conductivity,specific heat capacity,density,and blood perfusion rate)on heating performance.Comparisons of the temperature distribution and thermal lesions under static and dynamic properties are made based on the data of tissue property parameters varying with temperature.The results show that the dynamic changes of thermal conductivity,specific heat capacity,and acoustic velocity may account for the decrease of temperature elevation in HIFU treatment,while the dynamic changes of attenuation coefficient,density,and blood perfusion rate aggravate the increase of temperature on treatment spots.Compared with other properties,the dynamic change of attenuation coefficient has a greater impact on tissue temperature elevation.During HIFU scanning therapy,the temperature elevation and tissue lesions of the first treatment spot are smaller than those of the subsequent treatment spots,but the temperature on the last treatment spot drops faster during the cooling period.The ellipsoidal tissue lesion is not symmetrical;specifically,the part facing toward the previous treatment spot tends to be larger.Under the condition of the same doses,the temperature elevation and the size of tissue lesions under dynamic properties present significant growth in comparison to static properties.Besides,the tissue lesion begins to form earlier with a more unsymmetrical shape and is connected to the tissue lesion around the previous treatment spot.As a result,lesions around all the treatment spots are connected with each other to form a closed lesion region.The findings in this study reveal the influence of dynamic tissue properties on temperature elevation and lesions during HIFU scanning therapy,providing useful support for the optimization of treatment programs to guarantee higher efficacy and safety.     

Zr-Cu-Ni-Al-Nb大块非晶合金的晶化行为、力学性能及电化学腐蚀行为的研究

利用水冷铜模铸造法成功制备了Zr_65-xCu_17.5Al_7.5Ni ₁₀Nb_x (x=0，2，5)大块非晶合金. X射线衍射、热分析研究结果表 明，Nb的添加显著改变了非晶合金的晶化行为，促进了二十面体准晶相的形成. 各合金的准 静态压缩实验表明，Nb的适量添加有利于提高大块非晶合金的强度和塑性. 其中x=5的大块 非晶合金的抗压强度σ_b和塑性应变量ε_p 关键词： Zr基大块非晶合金 晶化行为 力学性能 耐腐蚀性能     

Predictions of mechanical and thermodynamic properties of Mg17Al12 and Mg2Sn from first-principles calculations

Using first-principles calculations, we predict mechanical and thermodynamic properties of both Mg₁₇Al₁₂ and Mg₂Sn precipitates in Mg–Al–Sn alloys. The elastic properties including the polycrystalline bulk modulus, shear modulus, Young’s modulus, Lame’s coefficients and Poisson’s ratio of both Mg₁₇Al₁₂ and Mg₂Sn phases are determined with the Voigt–Reuss–Hill approximation. Our results of equilibrium lattice constants agree closely with previous experimental and other theoretical results. The ductility and brittleness of the two phases are characterized with the estimation from Cauchy pressure and the value of B/G. Mechanical anisotropy is characterized by the anisotropic factors and direction-dependent Young’s modulus. The higher Debye temperature of Mg₁₇Al₁₂ phase means that it has a higher thermal conductivity and strength of chemical bonding relative to Mg₂Sn. The anisotropic sound velocities also indicate the elastic anisotropies of both phase structures. Additionally, density of states and Mulliken population analysis are performed to reveal the bonding nature of both phases. The calculations associated with phonon properties indicate the dynamical stability of both phase structures. The temperature dependences of thermodynamic properties of the two phases are predicted via the quasi-harmonic approximation.     

Lattice stabilities,mechanical and thermodynamic properties of Al_3Tm and Al_3Lu intermetallics under high pressure from first-principles calculations

The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1_2 structure Al_3Tm and Al_3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al_3Tm and A_3Lu keep their dynamical stabilities in L1_2 structure up to 100 GPa. The elastic properties and Debye temperatures for Al_3Tm and Al_3 Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the threedimensional(3D) curved surface of Young's modulus. The calculated results show that Al_3Tm and Al_3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al_3Tm and Al_3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications.     

Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects

Molecular dynamics (MD) simulations are conducted to study the thermo-mechanical properties of a family of thermosetting epoxy-amines. The crosslinked epoxy resin EPON862 with a series of cross-linkers is built and simulated under the polymer consistent force field (PCFF). Three types of curing agents (rigidity1,3-phenylenediamine (1,3-P), 4,4-diaminodiphenylmethane (DDM), and phenol-formaldehyde-ethylenediamine (PFE)) with different numbers of active sites are selected in the simulations. We focus on the effects of the cross-linkers on thermo-mechanical properties such as density, glass transition temperature (T_g), elastic constants, and strength. Our simulations show a significant increase in the T_g, Young's modulus and yield stress with the increase in the degree of conversion. The simulation results reveal that the mechanical properties of thermosetting polymers are strongly dependent on the molecular structures of the cross-linker and network topological properties, such as end-to-end distance, crosslinking density and degree of conversion.     

Metal-Filled Epoxy Composites: Mechanical Properties and Electrical/Thermal Conductivity

Abstract

The mechanical properties and the electrical and thermal conductivity of composites based on an epoxy polymer (EP) filled with dispersed copper (Cu) and nickel (Ni) were studied. It was shown that the electrical conductivity of the composites demonstrated percolation behavior with the values of the percolation threshold being 9.9 and 4.0?vol.% for the EP-Cu and EP-Ni composites, respectively. Using the Lichtenecker model, the thermal conductivity of the dispersed metal phase in the composites, λ_f, was estimated as being 35?W/mK for Cu powder and 13?W/mK for Ni powder. It was shown that introduction of the filler in EP led to a decrease in the intensity of the mechanical loss tangent (tan δ) peak that was caused by the existence of an immobilized polymer layer around the filler particles which did not contribute to mechanical losses. Using several models the thickness of this layer, ΔR, was estimated. The concept of an “excluded volume” of the polymer, V_ex, i.e. the volume of the immobilized polymer layer, which does not depend on the particle size and is determined solely by the value of the interaction parameter, B, was proposed.     

Response of fcc metals and L12 and D022 type trialuminides to uniaxial loading along [100] and [001]: ab initio DFT calculations

Ab initio density-functional calculations have been used to investigate the response of the face-centred cubic (fcc) metals Al and Cu, and of the L1₂- and D0₂₂-type trialuminides Al₃(Sc,Ti,V) to uniaxial loading along the [100] and [001] directions. The results obtained under uniaxial strains are compared to the response to biaxial (epitaxial) strains. The ideal tensile and compressive strengths and their limitation by shear instabilities along these deformation paths have been calculated. Although the response of both pure fcc metals could be expected to be very similar, our results show a fundamental difference: whereas for Cu a special invariant state with C ₂₂?=?C ₂₃, leading to a bifurcation from the tetragonal to an orthorhombic deformation path, is reached at a strain of 10%, for Al this state is reached only at a strain of 33% close to the critical strain defining the ideal tensile strength. The reaction of the L1₂-type trialuminides is comparable to the response of Al; no bifurcation to an orthorhombic deformation path is predicted. The response of the D0₂₂-type trialuminides is different from that of the L1₂-type phases because of the difference in the stacking of the atomic planes along the [001] direction. For D0₂₂-type trialuminides, the uniaxial compression along this direction or epitaxial tension in the (001) plane leads to the formation of a stress-free D0₃ structure, in complete analogy to the fcc???bcc transformations observed for the pure metals. Under uniaxial [100] loading the guiding symmetry along the deformation path is orthorhombic and leads to the formation of special structures under both tension and compression parts, which are related to the D0₃ structure in the same way as the parent D0₂₂-lattice is related to the L1₂ structure.     

高温高压气体的状态方程与热力学性质

本文根据高温高压下气体分子要压缩的观点出发,提出了一个简单实用的高温高压气体状态方程,并用以研究和计算气体在高温高压下的热力学函数与性质.     

含圆孔纳米薄膜在拉伸加载下变形机理的原子级模拟研究

采用分子静力学方法结合量子修正的 Sutton-Chen多体势研究了含圆孔的纳米薄膜在单向加载过程中的力学行为,并采用共近邻分析方法研究了薄膜的微结构演化过程.模拟结果表明：孔洞的引入显著地降低了纳米薄膜的杨氏模量和屈服应力;在拉伸过程中,孔洞的形状随着应变的增加逐渐由圆形变为椭圆形,最终孔洞闭合;纳米薄膜在进入塑性变形阶段后,薄膜内部出现原子的堆跺层错,这种层错结构的出现是肖克莱不全位错在薄膜内部沿着{111}面的［112］方向运动的结果. 关键词： 纳米薄膜 力学性质 位错 分子静力学     

高速列车车体疲劳试验压力加载控制仿真研究

高速列车在隧道通过或明线交会时,列车表面会产生较大的气压波动,此压力波动通过车体传递到车内也会影响车内压力波动,加之运行速度的不断提高,可引起车体表面材料疲劳甚至断裂。为研究高速列车在复杂工况下车内、外压力波动对车体材料疲劳性能的影响,设计了一种能同时对车内及车外进行压力加载的试验系统。利用AMESIM与SIMULINK接口技术进行联合仿真平台的构建,并进行车内、外压力控制仿真。针对系统数学模型难以建立,且存在大容量、大时滞、非线性及多扰动等特点,采用基于前馈补偿的高阶非因果型迭代PI型控制算法实现车内及车外压力的精确控制。仿真结果表明该算法控制误差较PI型控制算法小,控制效果更理想。     

Effect of Phase Arrangement on Solid State Mechanical and Thermal Properties of Polyamide 6/Polylactide Based Co-polyester Blends

The main goal of this work is to correlate morphological parameters of the binary blend of polyamide 6 (PA6) and a polylactide (PLA) based biodegradable co-polyester blend (BioFlex) (scanning electron microscopy, solvent extraction method) with the solid-state mechanical properties (stress strain analysis) as well as thermal (differential scanning calorimetry) and selected physico-chemical characteristics (Fourier transform infrared spectroscopy and water uptake analysis). The blends of PA6/BioFlex were prepared in ratios of 100/0, 90/10, 75/25, 60/40, 50/50, 40/60, 25/75, 10/90 and 0/100 in wt.%. The occurrence of co-continuous morphology was observed within the range of 40 to 60 wt.% of BioFlex. Furthermore, the results show that the co-continuous morphology of PA6/BioFlex blends significantly affected both tensile (E modulus) and thermal properties (melting enthalpy) of the blends. In the case of the tensile properties, the effect of the morphological arrangement was strongly dependent on the deformation range. The presence of BioFlex in the blends reduced the crystallizability of PA6 noticeably. Co-continuous structure formation was observed to have a significant effect on the melting enthalpy of the blend. Composition morphology dependent responses were observed in the case of the FTIR and water uptake studies.     

Monte Carlo simulation of many-arm star polymers in two-dimensional good solvents in the bulk and at a surface

A Monte Carlo technique is proposed for the simulation of statistical properties of many-arm star polymers on lattices. In this vectorizing algorithm, the length of each arml is increased by one, step by step, from a starting configuration withl=1 orl=2 which is generated directly. This procedure is carried out for a large sample (e.g., 100,000 configurations). As an application, we have studied self-avoiding stars on the square lattice with arm lengths up tol _max=125 and up tof=20 arms, both in the bulk and in the geometry where the center of the star is adsorbed on a repulsive surface. The total number of configurations, which behaves asNl ^{G–1 fl} , where=2.6386 is the usual effective coordination number for self-avoiding walks on the square lattice, is analyzed, and the resulting exponents G=(f) and _s (f) for the bulk and surface geometries are found to be compatible with predictions of Duplantier and Saleur based on conformai invariance methods. We also obtain distribution functions for the monomer density and the distance of the end of an arm from its center. The results are consistent with a scaling theory developed by us.