Homogeneous nucleation of glide dislocation loops in nanoceramics

A theoretical model is proposed for the homogeneous nucleation of glide dislocation loops in nanocrystalline ceramics under deformation at low and high temperatures. The nucleation of a dislocation loop in a crystalline grain is considered an ideal nanoscopic shear whose magnitude (the Burgers vector of the dislocation) increases gradually as the loop is nucleating. The characteristics of the homogeneous nucleation of glide dislocation loops in nanocrystalline ceramics based on cubic silicon carbide are calculated. It is shown that, in general, the homogeneous nucleation of a dislocation loop in nanocrystalline ceramics at high temperatures proceeds in two stages, namely, the athermal nucleation of a loop of a “noncrystallographic” partial dislocation and its thermally activated transformation into an ordinary partial lattice dislocation loop.     

Generation of glide split-dislocation half-loops by grain boundaries in nanocrystalline Al

A three-dimensional model for the generation of split dislocations by grain boundaries in nanocrystalline A1 is proposed. In terms of this model, rectangular glide split-dislocation half-loops nucleate at glide lattice dislocation loops pressed to grain boundaries by an applied stress. The level of the applied stress and the grain size at which the emission of such dislocation half-loops becomes energetically favorable are determined. The dependences of the stacking-fault width on the grain size and the applied stress are found. The anomalously wide stacking faults experimentally detected in nanocrystalline A1 are shown to be caused by high internal stresses forming in the stages of preparation, treatment, or local loading of nanocrystalline samples.     

纳米多晶铁的冲击相变研究

利用分子动力学方法研究了不同晶粒度的纳米多晶铁在冲击压缩下的结构相变过程,模拟结果表明:纳米多晶铁的冲击结构相变(由体心立方(bcc)结构 α 相到六角密排(hcp)结构 ε 相)发生的临界冲击应力在15 GPa左右.纳米多晶铁在经过弹性压缩变形后,晶界导致的塑性变形开始发生,然后大多数相变从晶界成核并最终发展为大规模相变.不同变形过程在应力和粒子速度剖面上能得到清晰的体现,并通过微观原子结构分析分辨.冲击压缩后的微观结构以晶界原子和以fcc结构原子充当孪晶界的hcp原子为主.晶粒度明显影响晶界变形及相变 关键词： 冲击相变 纳米多晶铁 冲击波 分子动力学     

脉冲激光晶化超薄非晶硅膜的分子动力学研究

利用准分子脉冲激光晶化非晶硅薄膜是制备高密度尺寸可控的硅基纳米结构的有效方法之一.本文将脉冲激光对非晶硅超薄膜的影响处理为热传导问题,采用了基于Tersoff势函数的分子动力学方法模拟了在非晶氮化硅衬底上2.7 nm超薄非晶硅膜的脉冲激光晶化过程.研究了不同激光能量对非晶硅薄膜晶化形成纳米硅的影响,发现在合适的激光能量窗口下,可以获得高密度尺寸可控的纳米硅薄膜,进而模拟了在此能量作用下非晶硅膜中成核与生长的机理与微观过程,并对晶化所获得的纳米硅薄膜的微结构进行了分析. 关键词： 非晶硅 分子动力学 脉冲激光晶化     

Misfit disclination dipoles in nanocrystalline films and coatings

A theoretical model is proposed for describing the special physical micromechanism of misfit stress relaxation in nanocrystalline (NC) films and coatings. According to this model, under certain conditions, grain boundary sliding occurs in NC films and coatings, which is accompanied by the formation of an ensemble of disclination dipoles (rotational defects). These dipoles produce elastic stress fields, which partially compensate misfit stresses in NC films and coatings. Using the proposed model, it is shown that the nucleation of disclination dipoles in a film (coating) can significantly decrease the total energy of the film/substrate composite for the AlN/6H-SiC and GaN/6H-SiC systems over a wide range of structural parameter values.     

Faceted grain boundaries in polycrystalline films

A theoretical model is proposed for describing a new mechanism of misfit-stress relaxation in polycrystalline films, namely, the formation of faceted grain boundaries whose facets are asymmetric tilt boundaries. The ranges of parameters (the film thickness, misfit parameter, angle between facets) in which the nucleation of faceted grain boundaries is energetically favorable are calculated. The nucleation of faceted grain boundaries is shown to be facilitated as the film thickness increases.     

Grain growth and collective migration of grain boundaries during plastic deformation of nanocrystalline materials

A theoretical model is proposed for the collective migration of two neighboring grain boundaries (GBs) in a nanocrystalline material under applied elastic stress. By analyzing the change in the energy of the system, it is shown that GBs can remain immobile or migrate toward each other depending on the values of the applied shear stress and misorientation angles. The process of GB migration can proceed either in a stable regime, wherein the GBs occupy equilibrium positions corresponding to a minimum of the energy of the system under relatively small applied stress, or in an unstable regime, wherein the motion of GBs under relatively high stress is accompanied by a continuous decrease in the system energy and becomes uncontrollable. The stable migration of GBs leads to a decrease of the grain bounded by them at the cost of growth of the neighbor grains and can result in complete or partial annihilation of the GBs and the collapse of this grain. Unstable migration leads either to annihilation of GBs or to passage of them through each other, which can be considered as the disappearance of the grain and nucleation and growth of a new grain.     

Elliptic nanopores in deformed nanocrystalline and nanocomposite materials

A theoretical model is suggested which describes the nucleation of nanoscale pores (nanopores) of elliptic shape in deformed nanocrystalline and nanocomposite materials. In the framework of the model, elliptic nanopores in nanocrystalline and nanocomposite materials nucleate at interfaces in the stress fields of interfacial edge dislocations with large Burgers vectors. When elliptic nanopores nucleate, they remove the cores of interfacial dislocations. The stress field and energy of such dislocated elliptic nanopores are calculated, and their equilibrium sizes and shape parameters are revealed. It is theoretically shown that the elliptic shape of nanopores is due to the effects of interfaces (grain and interphase boundaries) on fracture processes at the nanoscale level.     

Nanocrack nucleation in polycrystalline silicon during grain-boundary sliding

A theoretical model is proposed to describe nanocrack nucleation in polycrystalline silicon. In terms of this model, nanocrack nucleation is stimulated by grain-boundary sliding, which creates sources of local stresses in triple junctions of grain boundaries. The relaxation of these local stresses is the main driving force of nanocrack nucleation near triple junctions in polycrystalline silicon, in which grain-boundary sliding contributes substantially to plastic deformation under cyclic loading at room temperature. The model is used to calculate the critical external stress required for nanocrack nucleation in polycrystalline silicon.     

Influence of nanotwin generation near crack twins on the fracture toughness of nanomaterials

A theoretical model of microscopic mechanisms of the nucleation and development of deformation twins in nanocrystalline materials has been developed. Within the model, we have studied the generation of deformation twins near crack tips, which occurs through multiple nanoscopic shears that represent nanoscopic regions of an ideal plastic shear. It has been shown that the nucleation of such nanotwins near crack tips reduces the high local stresses that arise near these tips. Thus, the generation and development of nanotwins near crack tips increases the fracture toughness of brittle nanocrystalline materials and serves as an efficient mechanism of improving the crack resistance of deformed nanocrystalline materials.     

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.     

Nucleation of deformation twins on gliding grain-boundary dislocations in nanomaterials

A new micromechanism of nucleating deformation twins in nanocrystalline and ultrafine-grained materials under action of severe mechanical stresses has been proposed and theoretically described. The mechanism is a subsequent splitting of grain-boundary dislocations into lattice partial and sessile grain-boundary dislocations. Ensembles of gliding partial dislocation forms deformation twins. The energy characteristics of this process are calculated. The nucleation of the twins is shown to be energetically profitable and can be athermic (without an energy barrier) under conditions of severe mechanical stress. The dependence of a critical stress at which the barrier-less nucleation of twins took place on the widths of these twins is calculated.     

Atomistic simulation of plasticity and fracture of nanocrystalline copper under high-rate tension

A molecular dynamics simulation of the plastic deformation and the onset of fracture of nanocrystalline metals is performed using the example of copper. Successive stages of the response of the microstructure of a metal to deformation are considered, namely, grain boundary sliding, the nucleation and gliding of dislocations, and the formation and growth of microdamage nuclei. The influence of the grain size of a nanocrystal on its plasticity and strength is studied.     

Yield stress of nanocrystalline materials: role of grain-boundary dislocations,triple junctions and Coble creep

A theoretical model is suggested which describes the strengthening of nanocrystalline materials due to the effects of triple junctions of grain boundaries as obstacles for grain-boundary sliding. In the framework of the model, a dependence of the yield stress characterizing grain-boundary sliding on grain size and triple-junction angles is revealed. With this dependence we have found that, in as-fabricated nanocrystalline materials, the yield stress depends upon a competition between conventional dislocation slip and grain-boundary sliding. On the other hand, yield stress dependence on grain size in heat-treated nanocrystalline materials is described as that caused by a competition between conventional dislocation slip and Coble creep. Grain-size and triple-junction angle distributions are incorporated into the consideration to account for distributions of grain size and triple-junction angles, occurring in real specimens. The results of the model are compared with experimental data from as-fabricated and heat-treated nanocrystalline materials and shown to be in good agreement.     

金刚石薄膜的结构特征对薄膜附着性能的影响

在不同实验条件下，用微波等离子体化学气相沉积设备在硬质合金(WC+6%Co)衬底上沉积了 具有不同结构特征的金刚石薄膜.用Raman谱表征薄膜的品质和应力，用压痕实验表征薄膜的 附着性能，考察了薄膜中sp²杂化碳含量、形核密度、薄膜厚度对薄膜附着性能 的影响.结 果表明：sp²杂化碳的缓冲作用使薄膜中sp²杂化碳的含量对薄膜中 残余应力有较大的影 响，从而使薄膜压痕开裂直径统计性地随sp²杂化碳含量的增加而减小；仅仅依 靠超声遗 留的金刚石晶籽提高形核密度并不能有效改变薄膜与硬质合金基体之间的化学结合状况，从 而不能有效提高薄膜在衬底上的附着性能；在薄膜较薄时，晶粒之间没有压应力的存在，开 裂直径并不明显随厚度增加而增加，只有当薄膜厚度增加到一定值，晶粒之间才有较强压应 力存在，开裂直径随厚度的增加而较为迅速地增加. 关键词： 金刚石薄膜 附着性能 2杂化碳')" href="#">sp²杂化碳 成核密度 薄膜厚度     

Investigation of activities of grain boundaries in nanocrystalline Al under an indenter by a multiscale method

Activities of grain boundaries in nanocrystalline Al under an indenter are studied by a multiscale method. It is found that grain boundaries and twin boundaries can be transformed into each other by emitting and absorbing dislocations. The transition processes might result in grain coarsening and refinement events. Dislocation reflection generated by a piece of stable grain boundary is also observed, because of the complex local atomic structure within the nanocrystalline Al. This implies that nanocrystalline metals might improve their internal structural stability with the help of some special local grain boundaries.     

Incipient plasticity and voids nucleation of nanocrystalline gold nanofilms using molecular dynamics simulation

In this study, the incipient plasticity and voids nucleation of nanocrystalline gold were investigated using a molecular dynamics simulation. The effects of mean grain size and temperature were evaluated in terms of the material's stress-strain diagram, Young's modulus, yield strength, common-neighbor analysis, slip vectors, and deformation behaviors. From the stress-strain diagram, at 300?K, the maximum stress value corresponding to a grain size of 3.2?nm was much lower and the stress curve was clearly different from those corresponding to other grain sizes. Young's modulus increased with increasing mean grain size. The inverse Hall–Petch relation was observed. The slip was the main deformation behavior at a mean grain size of 3.2?nm. Moreover, the internal stress was more pronounced with increasing temperature. At 700?K, the main deformation area range was concentrated in the lattice at the middle of the samples, resulting in an almost force–induced structural transformation phenomenon in the middle. Void damage occurred at the junction of three–grain boundaries during the tensile process. With decreasing mean grain size, the less internal differential slip was generated under the same temperature and strain conditions.     

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).     

Investigation of grain boundary activity in nanocrystalline Al under an indenter by using a multiscale method

Grain boundary activity in nanocrystalline Al under an indenter is studied by using a multiscale method.It is found that grain boundaries and twin boundaries can be transformed into each other by emitting and absorbing dislocations.The transition processes might result in grain coarsening and refinement events.Dislocation reflection generated by a piece of stable grain boundary is also observed,because of the complex local atomic structure within the nanocrystalline Al.This implies that nanocrystalline metals might improve their internal structural stability with the help of some special local grain boundaries.