Molecular dynamics study of plastic deformation mechanism in Cu/Ag multilayers

The plastic deformation mechanism of Cu/Ag multilayers is investigated by molecular dynamics(MD) simulation in a nanoindentation process. The result shows that due to the interface barrier, the dislocations pile-up at the interface and then the plastic deformation of the Ag matrix occurs due to the nucleation and emission of dislocations from the interface and the dislocation propagation through the interface. In addition, it is found that the incipient plastic deformation of Cu/Ag multilayers is postponed, compared with that of bulk single-crystal Cu. The plastic deformation of Cu/Ag multilayers is affected by the lattice mismatch more than by the difference in stacking fault energy(SFE) between Cu and Ag. The dislocation pile-up at the interface is determined by the obstruction of the mismatch dislocation network and the attraction of the image force. Furthermore, this work provides a basis for further understanding and tailoring metal multilayers with good mechanical properties, which may facilitate the design and development of multilayer materials with low cost production strategies.     

Atomistic simulation of the stacking fault energy and grain shape on strain hardening behaviours of FCC nanocrystalline metals

ABSTRACT

Ultra-fine grained copper with nanotwins is found to be both strong and ductile. It is expected that nanocrystalline metals with lamella grains will have strain hardening behaviour. The main unsolved issues on strain hardening behaviour of nanocrystalline metals include the effect of stacking fault energy, grain shape, temperature, strain rate, second phase particles, alloy elements, etc. Strain hardening makes strong nanocrystalline metals ductile. The stacking fault energy effects on the strain hardening behaviour are studied by molecular dynamics simulation to investigate the uniaxial tensile deformation of the layer-grained and equiaxed models for metallic materials at 300?K. The results show that the strain hardening is observed during the plastic deformation of the layer-grained models, while strain softening is found in the equiaxed models. The strain hardening index values of the layer-grained models decrease with the decrease of stacking fault energy, which is attributed to the distinct stacking fault width and dislocation density. Forest dislocations are observed in the layer-grained models due to the high dislocation density. The formation of sessile dislocations, such as Lomer–Cottrell dislocation locks and stair-rod dislocations, causes the strain hardening behaviour. The dislocation density in layer-grained models is higher than that in the equiaxed models. Grain morphology affects dislocation density by influencing the dislocation motion distance in grain interior.     

Mechanism of Plastic Collapse of Nanosized Crystals with BCC Lattice under Uniaxial Compression

Within the dislocation–kinetic approach, based on the nonlinear kinetic equation for dislocation density, an attempt is made to consider the problem of a catastrophic plastic collapse of defect-free nanocrystals of metals with bcc lattice under their uniaxial compression with a constant deformation rate. Solutions of this equation were found in the form of moving waves, describing the dislocation multiplication process as the wave moves along the crystal from a local dislocation source. Comparison of the theory with the results of experiments on defect-free Mo nanocrystals showed that their ultrahigh strength at the initial stage of deformation is associated with a low rate of rise of crystal plastic deformation in comparison with the growth of its elastic component. The subsequent plastic collapse of crystal is caused by a sharp increasing the plastic component, ending with reaching the equality of elastic and plastic deformation rates.

     

Mechanism of strain hardening and dislocation-structure formation in metals subjected to severe plastic deformation

The equations of dislocation kinetics are used to theoretically analyze the mechanism of strain hardening and the formation of fragmented dislocation structures in metals at large plastic strains. A quantitative analysis of the available data on aluminum and an aluminum-magnesium alloy shows that strain hardening at large plastic strains and the formation of fragmented dislocation structures are related to the interaction and self-organization of geometrically necessary dislocations (GNDs). On the microscale, the source of the GNDs is a locally nonuniform plastic deformation induced by a dislocation-density gradient in dislocation-cell boundaries.     

Mathematical model of successive plastic deformations in three mutually perpendicular directions

A mathematical model is formulated for successive plastic deformations in three mutually perpendicular directions when dislocation annihilation is negligible. In some slip systems, the motion of the dislocations changes sign when the deformation axis changes. This results in markedly slower strain hardening of the crystal. Comparison of the theoretical and experimental hardening curves shows that they agree qualitatively at small deformations. The sharp divergence of the curves at large deformations results from neglect of dislocation annihilation in the calculations. Tomsk State Architectural and Construction Academy. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 80–86, September, 1997.     

The effects of the finest grains on the mechanical behaviours of nanocrystalline materials

This article proposes a new constitutive model to account for effects of the finest grains, with sizes ranging from 2 to 4 nm, on the mechanical behaviours of nanocrystalline (NC) materials. In this model, the normal nanograins (ranging from 20 to 100 nm) were treated as though they were composed of a grain interior (GI) and a grain boundary (GB) affected zone (GBAZ). The finest grains were considered to be part of the GBAZ, denoted as super triple junctions (STJs). For the initial plastic deformation stage of the NC materials, a phenomenological constitutive equation was suggested to predict the deformation behaviours of the GBAZ. The formation of GB dislocation (GBD) pileups provides dramatic strain hardening in deformed NC materials and thereby enhances their ductility. Then, the constitutive equations to describe the plastic deformation of the GI and the GBAZ lattice region were established. In this stage, the GBAZ are already saturated with GBD pileups, and GI deformation is the dominant mechanism. Finally, the mechanical model for the NC materials with the finest grains was built using the self-consistent method, and an overall moderate “work hardening,” sustained over a long range of plastic strain, was predicted. The effects of TJs/STJs on the deformation mechanism were quantitatively analysed. The analysis demonstrated that the existence of the finest grains will simultaneously lead to good strength and good ductility.     

晶体塑性有限元方法研究辐照对多晶铜力学性能的影响

将辐照硬化理论与晶体塑性理论结合, 运用ABAQUS有限元分析软件模拟辐照后多晶铜的拉伸过程。分析辐照效应对材料屈服强度、硬化过程、晶体变形等力学性能的影响, 研究位错密度的演化及空间分布规律。数值模拟表明: 辐照效应提高多晶铜的屈服应力, 影响不同阶段的硬化和软化现象; 辐照剂量增大导致位错密度增殖总体变缓, 空间不均匀度增大; 晶体的塑性变形及晶体转动也受到辐照的影响, 在相同的应变条件下, 辐照剂量越大, 晶体塑性变形程度越小, 塑性变形分布不均匀度变大, 同时晶体转动程度及转动角离散度增大。     

单晶铜纳米线屈服机理的原子模拟研究

采用分子静力学方法模拟了〈100〉单晶铜纳米线的拉伸变形过程,研究了纳米线屈服的机理. 结果表明：1） 纳米线初始屈服通过部分位错随机激活的{111}〈112〉孪生实现,后继屈服通过{111}〈112〉部分位错滑移实现;2） 纳米线变形初期不同滑移面上的部分位错在两面交线处相遇形成压杆位错,变形后期部分位错在刚性边界处塞积,两者都阻碍位错滑移,引起一定的强化作用. 关键词： 纳米线 屈服 位错 分子静力学     

高应变率压缩下纳米孔洞对金属铝塑性变形的影响研究

本文利用分子动力学模拟方法研究了含纳米孔洞金属铝在[110]晶向高应变率单轴压缩下弹塑性变形的微观过程. 对比单孔洞和完整单晶的模型, 讨论了多孔金属的应力应变关系及其位错发展规律. 研究结果表明, 对于多孔模型的位错积累过程, 位错密度随应变的增加可大致分为两个线性阶段. 由同一个孔洞生成的位错在相互靠近过程中, 其滑移速度越来越小; 随着位错继续滑移, 源自不同孔洞的位错之间开始交叉相互作用导致应变硬化. 达到流变峰应力之后又由于位错密度增殖速率升高发生软化. 当应变增加到11.8%时, 所有孔洞几乎完全坍缩, 并观察到在此过程中有棱位错生成.     

Prediction of flow stress and textures of AZ31 magnesium alloy at elevated temperature

The viscoplastic behaviour of magnesium alloys at high temperatures leads to highly temperature-dependent mechanical properties. While at high strain rates a notable strain hardening response is observed, at low strain rates the material shows a smooth plastic response with negligible amount of hardening. This complicated behaviour is due to different deformation mechanisms that are active at different strain rate regimes, resulting in different strain rate sensitivity parameters. In this study we show, by utilizing both numerical simulations and experiments, that this behaviour can be predicted by a model that combines two deformation mechanisms, grain boundary sliding mechanism and dislocation glide mechanism. We discuss the importance of each deformation mechanism at different strain rate regimes based on the findings of modelling and experimental results for AZ3 magnesium alloy. By developing a model that includes the above-mentioned two deformation mechanism, the prediction of flow properties is expanded to a wide range of strain rate regimes compared to previous study. The obtained numerical findings for the stress–strain behaviour as well as texture evolution show good agreement with the experimental results.     

Climb via vacancy diffusion of edge dislocations in 2D dislocation microstructures

The prevention of strength degradation of components is one of the great challenges in solid mechanics. In particular, at high temperatures material may deform even at low stresses, a deformation mode known as deformation creep. One of the microstructural mechanisms that governs deformation creep is dislocation motion due to the absorption or emission of vacancies, which results in motion perpendicular to the glide plane, called dislocation climb. However, the importance of the dislocation network for the deformation creep remains far from being understood. In this study, a climb model that accounts for the dislocation network is developed, by solving the diffusion equation for vacancies in a region with a general dislocation distribution. The definition of the sink strength is extended, to account for the contributions of neighbouring dislocations to the climb rate. The model is then applied to dislocation dipoles and dislocation pile-ups, which are dense dislocation structures and it is found that the sink strength of dislocations in a pile-up is reduced since the vacancy field is distributed between the dislocations. Finally, the importance of the results for modelling deformation creep is discussed.     

Kinetics of localized plastic flow during deformation and fracture of a D1 alloy

The stress-strain curve of a polycrystalline duralumine (D1) is studied to find three basic deformation stages: linear hardening, parabolic hardening (n = 1/2), and prefracture (n < 1/2). The results obtained show special features of macrolocalization of the plastic flow of the alloy under review. The distribution patterns of localized plastic flow domains develop according to deformation stages. The prefracture stage is characterized by self-correlated motion of the domains to the point of subsequent fracture. It follows from an analysis of the plastic flow localization kinetics that both hardening and softening domains coexist in the specimen in the prefracture stage. The domains move with a constant velocity inherent to each of them and linearly dependent on the position of their nucleation point. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 68–73, November, 2007.     

Modelling and simulation of dynamic recrystallisation based on multi-phase-field and dislocation-based crystal plasticity models

ABSTRACT

The mechanical properties of metals used as structural materials are significantly affected by hot (or warm) plastic working. Therefore, it is industrially important to predict the microscopic behaviour of materials in the deformation process during heat treatment. In this process, a number of nuclei are generated in the vicinity of grain boundaries owing to thermal fluctuation or the coalescence of subgrains, and dynamic recrystallisation (DRX) occurs along with the deformation. In this paper, we develop a DRX model by coupling a dislocation-based crystal plasticity model and a multi-phase-field (MPF) model through the dislocation density. Then, the temperature dependence of the hardening tendency in the recrystallisation process is introduced into the DRX model. A multiphysics simulation for pure Ni is conducted, and then the validity of the DRX model is investigated by comparing the numerical results of microstructure formation and the nominal stress–strain curve during DRX with experimental results. The obtained results indicate that in the process of DRX, nucleation and grain growth occur mainly around grain boundaries with high dislocation density. As deformation progresses, new dislocations pile up and subsequent nucleation occurs in the recrystallised grains. The influence of such microstructural evolution appears as oscillation in the stress–strain curve. From the stress–strain curves, the temperature dependence in DRX is observed mainly in terms of the yield stress, the hardening ratio, and the change in the hardening tendency after nucleation occurs.     

35CrMoA钢塑性损伤非线性超声响应有限元模拟

基于混合位错超声非线性模型,使用有限元法模拟了非线性超声纵波在35CrMoA钢中的传播过程,并开展了实验验证.结果表明,超声非线性系数与塑性变形具有显著的相关性.金属材料塑性变形引起的超声非线性响应主要来自于位错,文中使用的有限元模型可以较好地模拟不同塑性变形下35CrMoA钢的超声非线性响应.在塑性变形的早期阶段,超...     

Influence of the temperature and structural state on the systematic features of plastic deformation in Mo-Re-based alloys

The salient aspects of the formation of a dislocation structure during plastic deformation of the alloys Mo-47 wt. % Re and Mo-47 wt. % Re-1 vol. % ZrO₂ at T=300 K in previously recrystallized and polygonalized structural states have been studied with an electron microscope. The studies revealed the systematic features of rotational modes of plastic deformation in these alloys under conditions of substructural hardening and high-temperature grain-boundary slip. An analysis is made of the effect that the substructure and highly dispersed particles of the oxide phase have on the plastic deformation and mechanical properties of Mo-Re-based alloys at T=300-1500 K.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 96–104, December, 1994.     

Size effects under plastic deformation of microcrystals and nanocrystals

A theoretical analysis of size effects in plastically deformed crystals with transverse sizes in micro and nanometer ranges has been performed in the framework of the dislocation-kinetic approach. The analysis is based on the evolution equation of the dislocation density in these crystals and takes into account the generation of dislocations from surface dislocation sources and the escape of dislocations from the crystal through the crystal surface. It has been established that the generation of dislocations from the sources leads to a strong strain hardening of the crystal and that the escape of dislocations through the crystal surface results in a fast equilibration of these two kinetic processes. As a result, there occurs a strong “exhaustion” of strain hardening of thin crystals at the early stage of their plastic deformation in accordance with experiments. According to the theory, the flow stresses σ and transverse sizes D of microcrystals and nanocrystals are related by the expressions σ ∼ D ⁻ⁿ (n = 0.625–1.0), which are in agreement with the experiment.     

Structural transformations at the initial stages of fragmentation of plastically deformed polycrystals: A computer experiment

Results have been presented for a computer experiment on concurrent micro-, meso-, and macroscopic studies of the evolution of dislocation structure in a large (adjacent to one of the junctions) domain of a grain after its constant-rate macroplastic deformation to an extent that corresponds to the onset of the stage of developed plastic deformation. The type of dislocation-density and dislocation-charge distributions, as well as amounts and degrees of inhomogeneity in local plastic deformation, have been analyzed. The type of dislocation rearrangements at the junctions and fractures of high-angle grain boundaries has been established, which is responsible for the formation of the first dangling dislocation boundaries, which are mesodefects that trigger fragmentation.     

Reconstruction of the autowave structure upon deformation of polycrystalline aluminum

The evolution of zones of localized plastic deformation in polycrystalline aluminum was investigated. At the stage of the linear strain hardening, such zones were established to move synchronously, whereas at the stage of parabolic strengthening they are stationary. The quantitative characteristics (wavelength, propagation velocity) of deformation waves that are formed at the stage of linear strengthening were determined. A relation between the quantitative characteristics of the process of deformation localization and the grain size was found. The distribution of local deformations upon transition from one stage of plastic flow to another was investigated. A model that explains the generation of coarse-scale structures of localized plastic deformation is suggested.     

Nucleation of cracks near the free surface in deformed metallic nanomaterials with a bimodal structure

A theoretical model that effectively describes the nucleation of cracks in stress fields of dislocation pile-ups near the free surface in metallic nanomaterials with a bimodal structure has been developed. The dependences of the critical shear stress τ_c (for the formation of a crack with an equilibrium length of 10 nm on a dislocation pile-up near the surface) on the size d of a grain containing the dislocation pile-up have been calculated for copper with a bimodal structure. Theoretically, it has been found that the critical shear stress τ_c for the nucleation of a crack near the free surface in a nanomaterial with a bimodal structure is approximately 30% higher than that for the crack nucleation within the nanomaterial at a distance from the free surface.