取向角对小角度非对称倾斜晶界位错运动影响的晶体相场模拟

采用晶体相场法模拟纳米尺度下小角度非对称倾斜晶界结构和位错运动,从外应力作用下晶界位错运动位置变化和晶体体系自由能变化角度,分析取向角对小角度非对称倾斜晶界结构和晶界位错运动的影响规律.研究表明,不同取向角下组成小角度非对称倾斜晶界的位错对类型相同.随取向角增大晶界位错对增加,且晶界更易形成n1n2型和n4n5型位错对.外应力作用下,不同取向角晶界位错对初始运动状态均沿晶界进行攀移运动,随体系能量积累,取向角越大出现晶界位错对分解的个数越多,且均为n1n2型和n4n5型位错对发生分解反应.不同取向角下小角度非对称倾斜晶界体系自由能曲线都存在四个阶段,分别对应位错对攀移、位错对滑移及分解、位错对反应抵消形成单晶和体系吸收能量自由能上升过程.进一步对比发现随取向角增大,晶界湮没形成的单晶体系所需时间增加.     

温度对小角度对称倾斜晶界位错运动影响的晶体相场模拟

采用晶体相场法模拟了纳米尺度下小角度对称倾斜晶界的结构和位错运动,针对弛豫过程和附加外应力过程,观察了晶界上位错运动的位置变化和体系自由能变化,分析了温度对小角度对称倾斜晶界的结构和晶界上位错运动的影响规律.研究表明,弛豫过程中体系温度越低,体系自由能下降速率越大,原子规则排列速率增加,体系自由能达到稳定状态所需的时间越短,晶界达到稳定状态时位错对排列愈发整齐,呈现直线规则排列.外应力作用下,温度越低,晶体位错对首次相遇时间越长,晶体形成单个晶粒时间越长,位错对首次相遇到晶体内位错对完全消失过程时间越长;随着温度的降低,体系自由能出现多段上升下降,位错对反应也愈加复杂,趋向于逐对抵消.     

单向拉伸作用下Cu(100)扭转晶界塑性行为研究

应用分子动力学方法研究了在不同扭转角度下的Cu（100）失配晶界位错结构,以及不同位错结构对晶界强度的影响.模拟结果表明：小角度扭转晶界上将形成失配位错网,失配位错密度随着晶粒之间的失配扭转角度的增加而增加.变形过程中,位错网每个单元中均产生位错形核扩展.位错之间的塞积作用影响晶界的屈服强度：随着位错网格密度的增加,位错之间的塞积作用增强,界面的屈服强度得到提高.大角度扭转晶界将形成面缺陷,在变形中位错由晶界角点处形核扩展,此时由于面缺陷位错开动应力趋于一致,因此晶界的临界屈服强度趋于定值. 关键词： 扭转晶界 失配位错网 强化机理 分子动力学     

纳米晶体材料中小角度晶界湮没过程研究

本文针对纳米晶材料演化过程中的小角度晶界湮没,建立位错运动方程,计算模拟小角度晶界的晶格位错在外应力的作用下发生的运动,结果表明导致小角度晶界湮没的重要原因是切应力作用,破坏了晶界位错的受力平衡。这种湮没过程导致了高浓度的可整体移动的晶格位错形成。在纳米晶体材料中,这种被施加应力诱发的位错集体迁移,具有可塑的局部流动特性。     

应变诱发四方相小角度对称倾侧晶界位错反应的晶体相场模拟

采用晶体相场法研究了外加应变作用下,不同取向差的四方相对称倾侧小角度晶界的位错运动与反应及反应过程中的位错组态,通过采用几何相位法对位错周围应变场进行了表征.结果表明,凝固弛豫达到稳态后,晶界两侧位错平行且方向相反,随晶界两侧晶粒取向差增大,位错数目增加,距离减小,且体系自由能增加.在外加应变作用下,晶界位错经历攀移、发射、反应湮灭等阶段,体系自由能呈现波动.当取向差增大时,位错运动方式由攀移向攀滑移转变,产生更多类型的位错组构型,并发生相应的位错与位错组之间的反应.对于不同构型的位错反应,正切应变驱动位错靠近,负切应变驱动位错湮灭.     

纯物质晶界结构及运动的晶体相场法模拟

采用晶体相场模型,分别模拟了纯物质小角度晶界和大角度晶界结构及变形过程中的晶粒转动及晶界迁移.结果表明,小角度晶界迁移的主要机理是构成晶界的位错的滑移和攀移,而大角度晶界的迁移主要依靠晶界两侧原子的跳动及晶界位错等缺陷的运动. 关键词： The phase field crystal model was used to simulate the structure of the small angle and the large angle grain boundary (GB) the grain rotation and the GB migration during deformation. Simulated results show that the dislocation glide and climb are the ma     

半绝缘砷化镓单晶中碳微区分布的研究

通过AB腐蚀（由Abrahams和Buiocchi发明的腐蚀方法，简称AB腐蚀）、KOH腐蚀，经金相显微镜观察、透射电子显微镜能谱分析、电子探针x射线微区分析，对液封直拉法生长的非掺 半绝缘砷化镓单晶中碳的微区分布进行了分析研究.实验结果表明，碳的微区分布受单晶中 高密度位错网络结构的影响.高密度位错区，位错形成较小的胞状结构，且胞内不存在孤立 位错，碳在单个胞内呈U型分布；较低密度位错区，胞状结构直径较大，且胞内存在孤立位 错，碳在单个胞内呈W型分布. 关键词： 半绝缘砷化镓 胞状位错 碳受主     

晶体相场法研究晶粒缩小过程中的位错湮灭与晶界迁移

通过晶体相场法模拟了与基体三种不同取向圆形晶粒在缩小过程中晶界上的位错湮灭机制与晶界迁移机制.研究结果表明:当圆形晶粒和基体的取向差17°时,圆形晶粒和基体形成位错核心重叠的大角晶界,用位错模型难以解释该演化过程,但结果表明圆形晶粒半径的平方与演化时间成线性关系,该关系与弯曲晶界迁移理论相互印证;当取向差为4°时,圆形晶粒和基体形成由分离位错构成的小角晶界,在该晶粒缩小的过程中,位错以径向攀移为主且会发生晶粒转动以调整位错间距,随着位错间距的减小相互靠近的位错发生反应;当取向差为10°时,晶界既有位错核心重叠较小的部分也有由分离位错构成的部分,在晶粒缩小时晶界演化表现为位错径向攀移和切向运动,两种运动的耦合运动使得能相互反应的位错相互靠近并发生反应.     

不同对称性下晶界结构演化及微观机理的晶体相场法研究

采用晶体相场法研究了单轴拉伸下三角相双晶变形过程及机理, 并重点分析了小角对称与非对称晶界和大角对称与非对称晶界在变形过程中的演化及微观机理, 变形过程中应力方向与初始晶界方向平行. 结果表明, 小角对称晶界由柏氏矢量夹角呈60°的两种刃型位错组成, 变形过程中不同类型的位错运动方向相反, 并各自与另一晶界上同一类型位错相互吸引以致部分位错发生湮没; 小角非对称晶界上的位错类型单一, 在应力作用下先沿水平方向攀移, 后各自分解成柏氏矢量约呈120°的两位错, 并通过位错运动和湮没最终形成理想单晶; 大角晶界在应力的作用下先保持水平状态而后锯齿化并发射位错, 伴随着位错运动和湮没, 最终大角非对称晶界发生分解, 而大角对称晶界则重新平直化, 表明大角对称晶界比大角非对称晶界更稳定, 这与实验和分子动力学模拟结果一致. 关键词： 晶体相场 双晶 晶界 对称性     

剪切作用下Cu(100)扭转晶界塑性行为研究

本文采用分子动力学方法研究了在剪切载荷作用下,Cu(100)扭转晶界对Cu柱屈服强度的影响.模拟结果发现,在加载过程中,低角度扭转晶界形成的位错网发生位错形核与扩展,位错之间的塞积作用提高了Cu柱的屈服强度;对于高角度扭转晶界,晶界发生滑动降低了Cu柱的屈服强度.同时发现,随着扭转角度的增加,Cu柱的屈服强度先增大,当扭转角度大于临界角度时,Cu柱的屈服应力逐渐减小.这表明剪切载荷作用下,两种不同的机理主导Cu柱的屈服,对于小于临界角度的扭转晶界,Cu柱的屈服由晶界位错形核和扩展机理主导,对于大于临界角度 关键词： 扭转晶界 分子动力学 位错形核 晶界滑移     

A theoretical and experimental study of non-perfect grain boundary dislocations

The aim of this paper is to discuss the possible appearance of non-perfect grain boundary dislocations in grain boundaries in a variety of materials. To begin with, we survey some of the different theoretical treatments which enable grain boundary dislocations and grain boundary structures to be described. The emphasis is put on more recent ideas, and on illustrating the power of group theory in identifying non-perfect grain boundary dislocations. A derivation of the geometric characteristics of interfacial dislocations is carried out in a simple and tutorial way, in a number of representative examples. It is shown that grain boundary dislocations may be divided into three classes: (1) perfect grain boundary dislocations, (2) imperfect grain boundary dislocations, and (3) partial grain boundary dislocations. Experimental transmission electron microscope evidence is then presented for boundaries in the diamond cubic structure, and it is shown that imperfect and partial grain boundary dislocations play an important role in this system. Finally, a comparison of some grain boundary dislocation types in different materials is given.     

Pyramidal slip in electron beam heated deformed Titanium

The incidence of perfect glide dislocations, moving on parallel pyramidal slip bands on a particular grain boundary of deformed Titanium is studied by means of Transmission Electron Microscopy. Static experiments, performed by using the electron beam as a heating source, proved that slip propagation across the interface is possible when the angle of intersections between the activated slip planes of the incoming and the outgoing dislocations with the boundary plane is minimised. Additionally, the Burgers vector of the residual dislocations left in the boundary after slip transmission occurred should also be minimised. Due to their very small Burgers vector, residual dislocations are visualised with satisfactory results by an image simulation method.     

Kinetics of Grain Boundary Recovery in Deformed Polycrystals

Annealing kinetics are studied for nonequilibrium ensembles of dislocations occurring in grain boundaries during plastic deformation. Two types of dislocation ensembles are considered: 1) walls of sessile extrinsic grain boundary dislocations (EGBDs), which cause a change of the GB misorientation angle, and 2) arrays of glissile EGBDs having a Burgers vector tangential to the grain boundary plane. For both types similar exponential relationships are obtained for the relaxation of the average EGBD density, with approximately the same characteristic time proportional to the cube of grain size.     

Examination of Dislocation Mechanism on Grain Boundary Sliding in High Angle Grain Boundaries by Stress Change Test

In order to understand the factors dominating grain boundary sliding, stress change tests and stress reversal tests were conducted on aluminum bicrystal specimens with high angle grain boundaries. It is found that small change in stress results in the remarkable change in the rate of grain boundary sliding. Stress reversal tests showed that grain boundary slide hardening does not work for the sliding to the direction opposite to that before the stress reversal. Mean internal stresses for the dislocations contributing to grain boundary sliding are experimentally measured by a method consisting of stress change and annealing. It is found that the velocity of dislocations in the grain boundary is in proportion to the mean effective stress.     

Microstructures of grain boundaries in (001)-oriented strontium bismuth tantalate thin films grown by pulsed laser deposition

(001)-oriented strontium bismuth tantalate thin films have been grown on Pt/TiO₂/SiO₂/Si (100) substrates by pulsed laser deposition. The room-temperature current–electric field dependence of the films has been investigated, which revealed a space-charge-limited conduction mechanism. The microstructures of grain boundaries and structural defects in these films were also examined by transmission electron microscopy and high-resolution transmission electron microscopy, respectively. The grains of the films deposited at 550 °C exhibited polyhedral morphologies, and the average grain size was about 50 nm in length and 35 nm in width. At a small misorientation angle (8.2°) tilt boundary, a regular array of edge dislocations with about 3-nm periodic distance was observed, and localized strain contrast near the dislocation cores was also observed. The Burgers vector b of the edge dislocation was determined to be [110]. At a high misorientation angle (39.0°) tilt grain boundary lattice strain contrast associated with the distortion of lattice planes was observed, and the mismatching lattice images occurred at about 2 nm along the boundary. The relationship between microstructural defects at grain boundaries and leakage currents of these films is also discussed. Received: 8 September 2000 / Accepted: 18 December 2000 / Published online: 28 February 2001     

Refined Prediction and Observation of Dislocation Structures in Low Σ Symmetric Grain Boundaries

The grain boundary dislocation structures of three Fe–4at.% Si bicrystals with an additional misorientation of the order of 2° were studied by transmission electron microscopy (TEM), one S5 [001] (310) and two S9 [110] (1 [`1]\overline 1 4). It was found that in the S5 case two Burgers vectors of the structure are not simple basic complete displacement shift lattice (DSC) vectors and are larger than any one of them. This enabled formation of the preferred grain boundary dislocation (GBD) structure with a hexagonal net composed of three screw dislocations and an independent set of parallel edge dislocations. In the S9 case the GBD structure comprises three apparently independent sets of parallel dislocations. The Burgers vectors of two sets could be established as basic DSC vectors in screw and edge orientation, respectively, with respect to the GB plane. For the third set formed by separated groups of four dislocations no corresponding basic DSC vector exists. This case needs further investigation. The previously published table of predicted GBD structures for symmetrical coincidence boundaries up to S11 was refined according to the new results.     

Irradiation induced changes in small angle grain boundaries in mosaic Cu thin films

We studied the effect of irradiation on small angle grain boundaries in mosaic structured Cu thin films. The films showed a decrease in mosaic spread via a narrowing of the full width at half maximum in XRD rocking curves and a smaller minimum yield of RBS channeling after irradiation. These data indicate the irradiation decreased the misorientation angles between mosaic blocks separated by small angle grain boundaries. Mechanisms involving interactions between grain boundary dislocations and irradiation induced defects are discussed.