Nanoscale simulations of Bauschinger effects on a nickel nanowire

In this paper, the Bauschinger effect on a nickel nanowire is studied implementing molecular dynamics simulations in nanoscale. The inter-atomic interactions are represented by employing embedded-atom potential. Initially, the stress-strain curves for tensile and compressive loading are simulated by applying suitable periodic boundary conditions on an infinitely long nanowire. The generated results demonstrate that the yield strength in compression is lower than the tensile yield strength. At the second stage, the tension-followed-by-compression process is applied to the specimen at a predetermined strain rate. It is observed that the resulted yield strength in the reloading or reverse loading is substantially lower than the compressive yield stress in the original direction, a phenomena known as the Bauschinger effect. The reverse loading process is then performed at different strain levels after yield to study the Bauschinger effect variations. To clarify the Bauschinger effects on Ni nanowire, the introduced Bauschinger stress parameter (BP) is employed in the analysis.     

Molecular dynamics investigation of mechanical mixing in mechanical alloying

Molecular dynamic simulation is exploited to obtain a deep insight of atomic scale mixing and amorphization mechanisms happening during mechanical mixing. Impact–relaxation cycles are performed to simulate the mechanical alloying process. The results obtained by structural analysis shows that the final structure obtained through simulation of mechanical alloying is in an amorphous state. This analysis reveals that amorphization occurs concurrently with the attainment of a perfectly mixed alloy. The results indicate diffusion and deformation are two important mechanisms for mixing during mechanical alloying. The rate of diffusion is controlled by the temperature and by the density of defects in the structure. Deformation enhances mixing directly by sliding atomic layers on each other and increases the number of defects in the structure. The results agree with mechanical alloying experiments described in the literature.     

5CrMnMo应变率和温度相关力学性能实验研究

在较大的温度(25℃-537℃)和应变率(10-4s-1-10-2s-1)范围内对5CrMnMo进行了拉伸实验,获得了相应的应力应变曲线.试验结果表明在室温和试验的应变率范围内(10-4s-1-10-2s-1),5CrMnMo的力学性能是应变率无关的.随着温度的升高,出现了模量E、屈服强度σs和抗拉强度σb的应变率强化效应和温度弱化效应;还出现了加工硬化倾向减小的机制和蠕变效应增大机制,且温度越高这两种机制越强,应变率越高这两种机制越弱.在这两种机制作用下,温度越高失稳应变εb越小,断后伸长率δ50越大;但应变率越高δ50越小.当试验温度较高且应变率较低时,伴随有马氏体板条向拉伸方向偏转的细观特征.     

Strain rate effects on the mechanical behavior of nanocrystalline Au films

The effect of fabrication, film thickness, and strain rate on the mechanical behavior of Au films with 100 nm (evaporated gold) and 200 nm (electroplated gold) average grain sizes was investigated. Uniaxial tension was imposed at 10^− 3-10^− 6 s^− 1 strain rates on evaporated 0.5 μm and 0.65 μm thick Au specimens, and at 10^− 2-10^− 5 s^− 1 on electroplated 2.8 μm thick Au specimens. Strain rates between 10^− 3 and 10^− 5 s^− 1 had a marked impact on the ultimate strain of evaporated films and less significant effect on their yield and saturation stress. The ductility increased with decreasing strain rate and it varied between 2-4.5% for 500-650 nm thick films and 3.4-10.6% for 2.8 μm thick films. When compared at the same strain rate, the thick electroplated films were more ductile than the thin evaporated films, but their yield and saturation stresses were lower, possibly due to their larger grain size. Qualitatively, the stress-strain behavior was consistent at all rates except at the slowest that resulted in significantly different trends. A marked decrease of the maximum strength, effective Young's modulus, and yield strength occurred at 10^− 6 s^− 1 for thin, and at 10^− 5 s^− 1 for thick films, while for 500 nm thin films multiple stress localizations per stress-strain curve were recorded. Because of temperature, applied stress, and grain size considerations this behavior was attributed to dislocation creep taking place at a strain rate comparable to the applied strain rate.     

Molecular dynamics simulation of loading rate and surface effects on the elastic bending behavior of metal nanorod

The bending behavior of copper nanorod is studied by three-dimensional molecular dynamics simulation. The embedded-atom-method (EAM) potential presented by Johnson was employed to represent the atomic interactions. Gear algorithm used to integrate Newton's equations of motion uses up to the fifth time derivative of the atom positions. The loading–deflection curves are obtained for different loading rates. It is found that the curves are not linear for impact loading rates because of time scale effect. For quasi-static loading, the atomistic simulation result of deflection is different from that predicted through continuum mechanics by using effective elastic modulus of copper nanorod. We owe this difference to the surface effect. Self-balanced stresses exist in the cross-section of the nanorod at the free relaxation state; inner is compression and near surface is extension. The ratio of surface-to-volume is remarkable for materials with nanoscale, and the materials cannot be considered as homogeneous. These nano features must be accounted into the continuum model to correctly predict the mechanical properties of structures and materials at nanoscale.     

Orientation and strain rate dependent tensile behavior of single crystal titanium nanowires by molecular dynamics simulations

Molecular dynamics simulation was employed to study the tensile behavior of single crystal titanium nanowires(NWs)with1120,1100and[0001]orientations at different strain rates from 10~8s~(-1)to10~(11)s~(-1).When strain rates are above 10~(10)s~(-1),the state transformation from HCP structure to amorphous state leads to super plasticity of Ti NWs,which is similar to FCC NWs.When strain rates are below 10~(10)s~(-1),deformation mechanisms of Ti NWs show strong dependence on orientation.For1120orientated NW,1011compression twins(CTs)and the frequently activated transformation between CTs and deformation faults lead to higher plasticity than the other two orientated NWs.Besides,tensile deformation process along1120orientation is insensitive to strain rate.For 1100orientated NW,prismaticaslip is the main deformation mode at 10~8s~(-1).As the strain rate increases,more types of dislocations are activated during plastic deformation process.For[0001]orientated NW,1012extension twinning is the main deformation mechanism,inducing the yield stress of[0001]orientated NW,which has the highest strain rate sensitivity.The number of initial nucleated twins increases while the saturation twin volume fraction decreases nonlinearly with increasing strain rate.     

Mechanical properties of graphene oxide: A molecular dynamics study

In this paper, the mechanical properties of graphene oxide are obtained using the molecular dynamics analysis, including the ultimate stress, Young modulus, shear modulus and elastic constants, and the results are compared with those of pristine graphene. It is observed that the increase of oxide agents (–O) and (–OH) leads to the increase of C–C bond length at each hexagonal lattice and as a result, alter the mechanical properties of the graphene sheet. It is shown that the elasticity modulus and ultimate tensile strength of graphene oxides (–O) and (–OH) decrease significantly causing the failure behavior of graphene sheet changes from the brittle to ductile. The results of shear loading tests illustrate that the increase of oxide agents (–O/–OH) results in the decrease of ultimate shear stress and shear module of the graphene sheet. It is shown that the increase of oxide agents in the graphene sheet leads to decrease of the elastic constants, in which the reduction of elastic properties in the armchair direction is more significant than the zigzag direction. Moreover, the graphene sheet with oxide agents (–O) and (–O/–OH) presents an anisotropic behavior.     

Rate dependent deformation of a silicon nanowire under uniaxial compression: Yielding, buckling and constitutive description

This paper investigates the effect of compressive strain rate on the mechanical behaviour of single crystalline silicon nanowires using molecular dynamics simulation. It was found that of the whole range of the strain rates studied, the initial deformation of a nanowire is elastic. At lower strain rates the nanowire exhibits greater elasticity, and simple constitutive equations can be developed to describe the nanoscale structure and its deformation mechanism. With the increase in strain rate, the buckling stress increases and becomes steady at medium strain rates. On applying a very high strain rate, which is equivalent to a mechanical shock, the maximum buckling stress has a sudden rise and the silicon nanowire undergoes ballistic annihilation at both ends.     

Molecular dynamics study of thermal properties of noble metals

Molecular dynamics simulations have been applied to investigate thermal properties of Ag and Au. Semi-empirical potentials, based on the embedded atom method (EAM) have been employed to calculate lattice parameter, energy per atom, mean square displacements and radial distribution function for the two metals. Thermal properties like specific heat, thermal coefficient of linear expansion and melting temperature are deduced from the calculated parameters. Results are found to compare well with the experimental results.     

Molecular dynamics investigation of temperature dependent structural and fracture properties of amorphous silicon nitride

Abstract

Silicon nitride presents good mechanical properties and thermal stability at high temperature. As the experiments have limitations in the micro-/nanoscale characterisation of structural and fracture properties at high temperatures, atomistic simulation is the proper way to investigate the mechanism of this unique feature. In the present paper, the structural and fracture properties of amorphous silicon nitride (a-Si₃N₄) were studied at temperatures up to 1500 K. The simulation results consist of experiments on radial distribution function, temperature dependent yield stress and Young’s modulus. Based on the structural and mechanical results of α-Si₃N₄ at different temperatures, the structure–property correlations were discussed.     

Tensile behavior of carbon fiber bundles at different strain rates

Quasi-static and high strain rate tensile tests have been performed on T700 carbon fiber bundles and complete stress-strain curves at the strain rate range of 0.001 s^− 1 to 1300 s^− 1 were obtained. Results show that strain rate has negligible effect on both ultimate strength and failure strain, and T700 carbon fiber can be regarded as strain rate insensitive materials. On the basis of the fiber bundles model and the statistic theory of fiber strength, a damage constitutive model based on Weibull distribution function has been developed to describe tensile behavior of T700 fiber bundles. And the method to determine the statistic parameters of fibers by tensile tests of fiber bundles is established, too.     

Molecular dynamics study of binding energies, mechanical properties, and detonation performances of bicyclo-HMX-based PBXs

To investigate the effect of polymer binders on the monoexplosive, molecular dynamics simulations were performed to study the binding energies, mechanical properties, and detonation performances of the bicyclo-HMX-based polymer-bonded explosives (PBXs). The results show that the binding energies on different crystalline surfaces of bicyclo-HMX decrease in the order of (010)>(100)>(001). On each crystalline surface, binding properties of different polymers with the same chain segment are different from each other, while those of the polymers in the same content decrease in the sequence of PVDF>F(2311)>F(2314) approximately PCTFE. The mechanical properties of a dozen of model systems (elastic coefficients, various moduli, Cauchy pressure, and Poisson's ratio) have been obtained. It is found that mechanical properties are effectively improved by adding small amounts of fluorine polymers, and the overall effect of fluorine polymers on three crystalline surfaces of bicyclo-HMX changes in the order of (010)>(001) approximately (100). In comparison with the base explosive, detonation performances of the PBXs decrease slightly, but they are still superior to TNT. These suggestions may be useful for the formulation design of bicyclo-HMX-based PBXs.     

Analysis of strain rate dependence of tensile elongation for a mechanical milling Al–1.1Mg–1.2Cu alloy tested at 748 K from a dislocation dynamics viewpoint

Tensile deformation was carried out for a mechanically milled and thermo-mechanically treated Al–1.1Mg–1.2Cu (at.%) alloy at 748 K and three nominal strain rates of 10⁻³, 10⁰, and 10² s⁻¹. Despite the prevailing belief that superplasticity occurs by grain boundary sliding which requires slow strain rates at high temperatures, the maximum elongation was observed at the intermediate strain rate of 10⁰ s⁻¹, neither at the lowest nor the highest strain rates. In order to explain this phenomenon, the true stress–true strain behaviors at these three nominal strain rates were analyzed from a viewpoint of dislocation dynamics by computer-simulation with four variables of the thermal stress component σ*, dislocation immobilization rate U, re-mobilization probability of unlocked, immobile dislocations Ω and dislocation density at yielding ρ₀. It can then be concluded that the large elongation (>400% in nominal strain) at the intermediate strain rate is produced by a combination of a very large Ω and a moderate U, resulting in a large strain rate sensitivity m value.     

铜纳米丝的应变率和尺寸效应的分子动力学模拟

用分子动力学方法对铜纳米丝的应变率效应和尺寸效应进行了模拟研究．结果表明，随着加载应变率的增大，铜纳米丝从低应变率下的静态响应逐渐呈现出较高应变率下的准静态以及高应变率下的动态响应特征，其变形机制以及应力一应变曲线的形态也随之发生变化．在静态和准静态区域，位错运动是铜纳米丝塑性变形的主要来源，而在高应变率动态加载时，铜纳米丝出现整体结构的非品化，最大屈服应力也随着应变率的升高而增大，强化现象明显．当铜纳米丝的截面尺寸变化时，其弹性摸量、屈服应力以及屈服应变、进入强化区域的临界应变率等都发生相应的变化，尺寸效应显著。     

Strain rate dependent properties of ultra high performance fiber reinforced concrete (UHP-FRC) under tension

The results of an experimental investigation of UHP-FRC tensile response under a range of low strain rates are presented. The strain rate dependent tests are conducted on dogbone specimens using a hydraulic servo-controlled testing machine. The experimental variables are strain rate, which ranges from 0.0001 1/s to 0.1 1/s, fiber type, and fiber volume fraction. Five different types of fibers are considered including straight and twisted fibers with different geometric properties. The rate sensitivity of the composite material in tension is evaluated in terms of its first cracking strength, post-cracking strength, energy absorption capacity, strain capacity, elastic modulus, fiber tensile stress and number of cracks. The test results show pronounced rate effects on post-cracking strength and energy absorption capacity. Further, post cracking strength varies linearly with the fiber reinforcing index and energy absorption capacity varies linearly with the product of the fiber length and the reinforcing index, as predicted from the theory for fiber reinforced concrete.     

Mechanical behavior and deformation micromechanisms of polypropylene nonwoven fabrics as a function of temperature and strain rate

The mechanical behavior and the deformation and failure micromechanisms of a thermally-bonded polypropylene nonwoven fabric were studied as a function of temperature and strain rate. Mechanical tests were carried out from 248 K (below the glass transition temperature) up to 383 K at strain rates in the range ≈10⁻³ s⁻¹ to 10⁻¹ s⁻¹. In addition, individual fibers extracted from the nonwoven fabric were tested under the same conditions. Micromechanisms of deformation and failure at the fiber level were ascertained by means of mechanical tests within the scanning electron microscope while the strain distribution at the macroscopic level upon loading was determined by means of digital image correlation. It was found that the nonwoven behavior was mainly controlled by the properties of the fibers and of the interfiber bonds. Fiber properties determined the nonlinear behavior before the peak load while the interfiber bonds controlled the localization of damage after the peak load. The influence of these properties on the strength, ductility and energy absorbed during deformation is discussed from the experimental observations.     

Molecular dynamics evaluation of strain rate and size effects on mechanical properties of FCC nickel nanowires

Based on molecular dynamics method, an atomistic simulation scheme for damage evolution and failure process of nickel nanowires is presented, in which the inter-atomic interactions are represented by employing the modified embedded atom potential. Extremely high strain rate effect on the mechanical properties of nickel nanowires with different cross-sectional sizes is investigated. The stress–strain curves of nickel nanowires at different strain rates subjected to uniaxial tension are simulated. The elastic modulus, yield strength and fracture strength of nanowires at different loading cases are obtained, and the effect of strain rate on these mechanical properties is analyzed. The numerical results show that the stress–strain curve of metallic nanowires under tensile loading has the trend identical to that of routine polycrystalline metals, and the yield strain of nanowires is independent of the strain rate and cross-sectional size. Based on the simulation results, a set of quantitative prediction formulas are obtained to describe the strain rate sensitivity of nickel nanowires on the mechanical properties, and the resulting formulas of the Young’s modulus, yield strength and fracture strength of nickel nanowires exhibit a linear relation with respect to the logarithm of strain rate. Furthermore, some comprehensive correlation equations revealing both the strain rate and size effects on mechanical properties of nickel nanowire are proposed through the numerical fitting and regression analysis, and the mechanical behaviors observed in this study are consistent with those from the experimental and available numerical results.     

Strain rate sensitivity and Hall-Petch behavior of ultrafine-grained gold wires

The strain rate sensitivity and Hall-Petch behavior of ultrafine-grained gold (Au) wires were evaluated and compared to results outlined in a similar study conducted on both coarse and ultrafine-grained Au films by Emery [R.D. Emery, G.L. Povirk, Acta Mater. 51 (2003) 2067; R.D. Emery, G.L. Povirk, Acta Mater. 51 (2003) 2079]. The results showed that the strain rate sensitivity (m) of fine-grained Au films is ∼ 0.2, whereas coarse-grained Au films are strain-rate insensitive. In comparison, fine-grained Au wires have a weak m of only 0.02. The Hall-Petch coefficient (k) of Au wires range between 0.02 and 0.06 MPa m^1/2, while the k value of Au film is higher (k ∼ 0.25 MPa m^1/2). These results imply that Au films have a larger strength contribution from the grain boundaries than wires. Addition of calcium in Au wires does not change m, but increases the k value. The difference in k could possibly be attributed to the ability of Ca to increase dislocation density along the grain boundaries.     

Computational studies on the mechanical properties of diamond nanotoroids

Diamond nanotoroids are a new class of carbon nanostructures with interesting theoretical properties and are ideal for studying the elastic and plastic deformation behavior of diamond nanorods. Various sizes of diamond nanotoroids, along with a carbon nanotube, a carbon nanotube toroid, and a diamond nanorod were simulated using molecular dynamics. We tested these compounds for stability and compared our calculated values for the ultimate tensile strength and the Young’s modulus over a range of strain rates to those reported in the literature and attempted to explain any discrepancies found between our results and those reported. The results of these simulations suggest the tensile strength of diamond nanotoroids would be many times stronger than conventional materials and this novel material has potential for use in many demanding applications.