Brittle-ductile behavior of a nanocrack in nanocrystalline Ni: A quasicontinuum study

The effects of stacking fault energy, unstable stacking fault energy, and unstable twinning fault energy on the fracture behavior of nanocrystalline Ni are studied via quasicontinuum simulations. Two semi-empirical potentials for Ni are used to vary the values of these generalized planar fault energies. When the above three energies are reduced, a brittle-to-ductile transition of the fracture behavior is observed. In the model with higher generalized planar fault energies, a nanocrack proceeds along a grain boundary, while in the model with lower energies, the tip of the nanocrack becomes blunt. A greater twinning tendency is also observed in the more ductile model. These results indicate that the fracture toughness of nanocrystalline face-centered-cubic metals and alloys might be efficiently improved by controlling the generalized planar fault energies.     

Crack-stimulated generation of deformation twins in nanocrystalline metals and ceramics

A theoretical model is proposed that describes the generation of deformation twins near brittle cracks of mixed I and II modes in nanocrystalline metals and ceramics. In the framework of the model, a deformation twin nucleates through stress-driven emission of twinning dislocations from a grain boundary distant from the crack tip. The emission is driven by both the external stress concentrated by the pre-existent crack and the stress field of a neighbouring extrinsic grain boundary dislocation. The ranges of the key parameters, the external shear stress, τ, and the crack length, L, are calculated within which the deformation-twin formation near pre-existent cracks is energetically favourable in a typical nanocrystalline metal (Al) and ceramic (3C-SiC). The results of the proposed model account for experimental data on observation of deformation twins in nanocrystalline materials reported in the literature. The deformation-twin formation is treated as a toughening mechanism effectively operating in nanocrystalline metals and ceramics.     

Structural mechanisms of fracture of nanocrystalline materials

Structural mechanisms and features of brittle and quasi-brittle fracture of nanocrystalline materials are theoretically analyzed. The role of size effects and internal stresses caused by a nonequilibrium structure during brittle trans-and intercrystallite fracture is studied. The dependence of the nanocrystalline material durability on the working stress and grain size is calculated. The conditions for certain mechanisms of plastic deformation to be operative in nanocrystalline materials are analyzed. The influence of the grain-boundary and dislocation mechanisms of plastic deformation on the conditions of nanocrack formation is studied. The dependence of the fracture toughness of nanomaterials on structure parameters is calculated.     

Grain-boundary dislocations and enhanced diffusion in nanocrystalline bulk materials and films

A theoretical model is suggested which describes the transformations of grain-boundary dislocation walls and their influence on diffusion processes in nanocrystalline materials fabricated under highly non-equilibrium conditions. It is shown that the decay of boundary dislocation walls of finite extent, occurring via the climb of boundary dislocations and the corresponding emission of vacancies, is capable of highly enhancing the grain-boundary diffusion in nanocrystalline materials. The enhanced diffusion, in turn, strongly affects the deformation behaviour of nanocrystalline materials. In the case of nanocrystalline films deposited on to substrates, the effects of misfit stresses on the transformations of boundary dislocation walls and the diffusion are analysed. It is demonstrated that the mean diffusion coefficient in a nanocrystalline film may increase by approximately several orders of magnitude owing to misfit stresses.     

Dislocation emission from an elliptically blunted crack tip with surface effects

The explicit expressions for critical stress intensity factors are derived for edge dislocation emission from an elliptically blunt crack with surface effects under mode I and mode II loadings. The influence of surface effects on dislocation emission criterion is analyzed. The result indicates the impact of the surface stress becomes remarkable for nanoscale blunted cracks and some particular materials, which cannot only affect the value of the critical stress intensity factors for dislocation emission, but also alter the emission angle.     

Effect of stress state on deformation and fracture of nanocrystalline copper:Molecular dynamics simulation

Deformation in a microcomponent is often constrained by surrounding joined material making the component under mixed loading and multiple stress states. In this study, molecular dynamics(MD) simulation are conducted to probe the effect of stress states on the deformation and fracture of nanocrystalline Cu. Tensile strain is applied on a Cu single crystal,bicrystal and polycrystal respectively, under two different tension boundary conditions. Simulations are first conducted on the bicrystal and polycrystal models without lattice imperfection. The results reveal that, compared with the performance of simulation models under free boundary condition, the transverse stress caused by the constrained boundary condition leads to a much higher tensile stress and can severely limit the plastic deformation, which in return promotes cleavage fracture in the model. Simulations are then performed on Cu single crystal and polycrystal with an initial crack. Under constrained boundary condition, the crack tip propagates rapidly in the single crystal in a cleavage manner while the crack becomes blunting and extends along the grain boundaries in the polycrystal. Under free boundary condition, massive dislocation activities dominate the deformation mechanisms and the crack plays a little role in both single crystals and polycrystals.     

Grain boundary sliding and lattice dislocation emission in nanocrystalline materials under plastic deformation

A theoretical model is proposed to describe the physical mechanisms of hardening and softening of nanocrystalline materials during superplastic deformation. According to this model, triple interface junctions are obstacles to glide motion of grain boundary dislocations, which are carriers of grain boundary glide deformation. Transformations of an ensemble of grain boundary dislocations that occur at triple interface junctions bring about the formation of partial dislocations and the local migration of triple junctions. The energy characteristics of these transformations are considered. Pileups of partial dislocations at triple junctions cause hardening and initiate intragrain lattice sliding. When the Burgers vectors of partial dislocations reach a critical value, lattice dislocations are emitted and glide into adjacent grains, thereby smoothing the hardening effect. The local migration of triple interface junctions (caused by grain boundary sliding) and the emission of lattice dislocations bring about softening of a nanocrystalline material. The flow stress is found as a function of the total plastic strain, and the result agrees well with experimental data.     

Shielding effect and emission criterion of a screw dislocation near an interfacial blunt crack

Shielding effect and emission criterion of a screw dislocation near an interfacial blunt crack are dealt with in this paper. Utilizing the conformal mapping technique, the closed-form solutions are derived for complex potentials and stress fields due to a screw dislocation located near the interfacial blunt crack. The stress intensity factor on the crack tips and the critical stress intensity factor for dislocation emission are also calculated. The influence of the orientation of the dislocation and the morphology of the blunt crack as well as the material elastic dissimilarity on the shielding effect and the emission criterion is discussed in detail. The results show that positive screw dislocations can reduce the stress intensity factor of the interfacial blunt crack tip (shielding effect). The shielding effect increases with the increase of the shear modulus of the lower half-plane, but it decreases with the increase of the dislocation azimuth angle. The critical loads at infinity for dislocation emission increases with the increase of emission angle and curvature radius of blunt crack tip, and the most probable angle for screw dislocation emission is zero. The present solutions contain previous results as special cases.     

Dislocation emission by pores in nanocrystalline metals

A theoretical model is proposed to describe the emission of lattice and grain-boundary dislocations from pores in nanocrystalline metals during mechanical loading. In this model, dislocation emission occurs via an ideal nanoshear. A dislocation nucleates at a finite distance from a pore, and the modulus of its Burgers vector increases continuously from zero to the modulus of the Burgers vector of a lattice or grain-boundary dislocation. The applied stress and the critical pore-dislocation distance at which dislocation emission via an ideal nanoshear in nanocrystalline Ni, Al, and Cu becomes an energetically favorable and barrier-free process are determined.     

SmCo7纳米晶合金晶粒组织热稳定性的热力学分析与计算机模拟

推导出了单相纳米晶合金的晶界过剩体积与晶粒尺寸之间的定量关系, 建立了纳米晶合金的晶界热力学性质随温度和晶粒尺寸发生变化的确定性函数. 针对SmCo₇纳米晶合金, 通过纳米晶界热力学函数计算和分析, 研究了单相纳米晶合金的晶粒组织热稳定性. 研究表明, 当纳米晶合金的晶粒尺寸小于对应于体系中晶界自由能最大值的临界晶粒尺寸时, 纳米晶组织处于相对稳定的热力学状态; 当纳米晶粒尺寸达到和超过临界尺寸时, 纳米晶组织将发生热力学失稳, 导致不连续的快速晶粒长大. 利用纳米晶合金热力学理论与元胞自动机算法相耦合的模型对SmCo₇纳米晶合金在升温过程中的晶粒长大行为进行了计算机模拟, 模拟结果与纳米晶合金热力学模型的计算预测结果一致, 由此证实了关于纳米晶合金晶粒组织热稳定性的研究结论. 关键词： 纳米晶合金热力学 7纳米晶合金')" href="#">SmCo₇纳米晶合金 热稳定性 计算机模拟     

Emission of partial dislocations by grain boundaries in nanocrystalline metals

A theoretical model is proposed to describe the emission of partial dislocations by grain boundaries in nanocrystalline materials during plastic deformation. Partial dislocations are assumed to be emitted during the motion of grain-boundary disclinations, which are carriers of rotational plastic deformation. The ranges of the parameters of a defect structure in which the emission of partial dislocations by grain boundaries in nanocrystalline metals are energetically favorable are calculated. It is shown that, as the size of a grain decreases, the emission of partial dislocations by its boundary becomes more favorable as compared to the emission of perfect lattice dislocations.     

Generation of dislocation loops in deformed nanocrystalline materials

A theoretical model is suggested which describes the generation of lattice perfect, lattice partial and grain boundary dislocation loops (DLs) at pre-existent DLs in mechanically loaded nanocrystalline materials (NCMs). The energy characteristics of various modes of the DL generation are calculated and compared. With these calculations and comparison, the two basic ranges of the grain size in NCMs are revealed each is characterized by its specific set of effectively operating modes of the DL generation and plastic deformation. The role of the DL generation in plastic and superplastic deformation processes in NCMs is discussed.     

Effect of inclusions on heterogeneous crack nucleation in nanocomposites

A two-dimensional theoretical model is proposed for the heterogeneous nucleation of a grain-boundary nanocrack in a nanocomposite consisting of a nanocrystalline matrix and nanoinclusions whose elastic moduli are identical to those of the matrix. The inclusions have the form of rods with a rectangular cross section and undergo dilatation eigenstrain induced by the differences in the lattice parameters and thermal expansion coefficients of the matrix and inclusions. In terms of the model, a mode-I–II nanocrack nucleates at the negative disclination of a biaxial dipole consisting of wedge grain-boundary (or junction) disclinations; then, the nanocrack opens along a grain boundary and reaches an inclusion boundary. Depending on the relative positions and orientations of the initial segment of the nanocrack and the inclusion, the nanocrack can either penetrate into the inclusion or bypass it along the matrix-inclusion interface. The nanocrack nucleation probability increases near an inclusion with negative (compressive) dilatation eigenstrain. A decrease in the inclusion size decreases (increases) the probability of a crack opening along the interface if the dilatation eigenstrain is negative (positive).     

晶体相场法模拟纳米晶材料反霍尔-佩奇效应的微观变形机理

采用晶体相场模型模拟获得了平均晶粒尺寸从11.61–31.32 nm的纳米晶组织, 研究了单向拉伸过程纳米晶组织的强化规律的微观变形机理. 模拟结果表明: 晶粒转动、晶界迁移等晶间变形行为是纳米晶材料的主要微观变形方式, 纳米晶尺寸减小, 有利于晶粒转动, 使屈服强度降低, 显示出反霍尔-佩奇效应.当纳米晶较小时, 变形量超过屈服点达到4%, 位错运动开启, 其对变形的直接贡献有限, 主要通过改变晶界结构而影响变形行为, 位错运动破坏三叉晶界, 引发晶界弯曲, 促进晶界迁移. 随纳米晶增大, 晶粒转动困难, 出现晶界锯齿化并发射位错的现象. 关键词： 晶体相场 纳米晶 反霍尔-佩奇效应 微观变形     

Dislocation dynamics in nanocrystalline nickel

It is believed that the dynamics of dislocation processes during the deformation of nanocrystalline materials can only be visualized by computational simulations. Here we demonstrate that observations of dislocation processes during the deformation of nanocrystalline Ni with grain sizes as small as 10 nm can be achieved by using a combination of in situ tensile straining and high-resolution transmission electron microscopy. Trapped unit lattice dislocations are observed in strained grains as small as 5 nm, but subsequent relaxation leads to dislocation recombination.     

Mechanism of deformation-twin formation in nanocrystalline metals

A theoretical model is proposed to describe the nucleation of deformation twins at grain boundaries in nanocrystalline materials under the action of an applied stress and the stress field of a dipole of junction or grain-boundary wedge disclinations. The model is used to consider pure nanocrystalline aluminum and copper with an average grain size of about 30 nm. The conditions of barrier-free twinning-dislocation nucleation are studied. These conditions are shown to be realistic for the metals under study. As the twin-plate thickness increases, one observes two stages of local hardening and an intermediate stage of local flow of a nanocrystalline metal on the scale of one nanograin. In all stages, the critical stress increases with decreasing disclination-dipole strength. The equilibrium thickness and shape of the twin plate are analyzed and found to agree well with the well-known results of experimental observations.     

具有室温超塑延展性的纳米晶体铜

卢柯等人用电沉积法合成的高纯度、高致密度的纳米晶体铜的体材可以在室温经过冷轧延伸到５０倍以上而不出现应变硬化效应、力学性能测试与微结构研究表明,这种超塑延展性来源于晶界主导的塑性形变机制,而不是晶格位错机制。同时这种室温超塑延展性的纳米晶体铜材料具有广阔的工业应用前景。     

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.     

Effect of grain size dispersion on the strength and plasticity of nanocrystalline metals

The effect of the dispersion of the grain size distribution on the yield stress, ultimate stress, and uniform strain of nanocrystalline metals is analyzed theoretically. It is shown that, as the grain size dispersion increases, the degree of grain boundary hardening (Hall-Petch effect) of nanocrystalline materials decreases, the onset of the grain boundary softening (inverse Hall-Petch effect) shifts to smaller nanograin sizes, and the uniform strain at which necking occurs increases.     

Dislocation emission from interphase boundaries in deformed nanocomposites

A theoretical model for emission of lattice dislocations from small-angle interphase boundaries characterized by both orientational and dilatational misfit in deformed nanocomposites is proposed. With allowance for the free surface of the material, the forces acting upon the dislocation structures of the interphase boundaries are calculated, through which the dependences of the critical shear stress for dislocation emission on different parameters of the boundary are found. It is shown that the influence of dilatational misfit and proximity of the interphase boundary to the free surface on dislocation emission is insignificant. It is established that the ability of interphase boundaries to emit dislocations is not uniform: emission of certain dislocations is facilitated as compared to ordinary small-angle grain boundaries, while emission of other dislocations may be inhibited.