层错四面体对单晶铜层裂行为影响的分子动力学研究

层错四面体是一种典型的三维空位型缺陷,广泛存在于受辐照后的面心立方金属材料中,对材料的力学性能有显著的影响.目前,关于层错四面体对辐照材料层裂行为的影响还缺乏深入系统的研究.本文使用分子动力学方法模拟了含有层错四面体的单晶铜在不同冲击速度下的层裂行为,对整个冲击过程中的自由表面速度及微结构演化等进行了深入的分析.研究发现,层错四面体在冲击波作用下会发生坍塌,并进一步诱导材料产生位错、层错等缺陷.在中低速度加载下,层错四面体坍塌引起的缺陷快速向周围扩展,为孔洞提供了更宽的形核区域,促进了孔洞的异质成核,造成材料层裂强度大幅度减小.当冲击速度较高时,层错四面体坍塌导致的局部缺陷对材料的层裂强度不再有明显影响.     

强流脉冲电子束辐照下单晶铝中的堆垛层错四面体

利用强流脉冲电子束技术对单晶铝进行了辐照,并利用透射电镜对强流脉冲电子束诱发的空位簇缺陷进行分析.实验结果表明,强流脉冲电子束能够诱发位错圈、孔洞甚至堆垛层错四面体这种通常在高层错能金属中不能形成的空位簇缺陷,并且三种不同类型的空位簇缺陷的形核过程并不同时发生,三种空位簇缺陷存在着密切的关系.根据实验结果提出了堆垛层错四面体形成与生长机理. 关键词： 强流脉冲电子束 堆垛层错四面体 单晶铝 空位簇缺陷     

强流脉冲电子束辐照下单晶铝中的堆垛层错四面体

利用强流脉冲电子束技术对单晶铝进行了辐照，并利用透射电镜对强流脉冲电子束诱发的空位簇缺陷进行分析.实验结果表明，强流脉冲电子束能够诱发位错圈、孔洞甚至堆垛层错四面体这种通常在高层错能金属中不能形成的空位簇缺陷，并且三种不同类型的空位簇缺陷的形核过程并不同时发生，三种空位簇缺陷存在着密切的关系.根据实验结果提出了堆垛层错四面体形成与生长机理.     

强流脉冲电子束辐照诱发多晶纯铝中的空位缺陷簇结构

利用强流脉冲电子束（HCPEB）技术对多晶纯铝样品进行辐照,采用透射电子显微镜详细分析了辐照诱发的空位簇缺陷.HCPEP辐照后,在辐照表层内形成了大量的四方形空位胞,其间包含位错圈和堆垛层错四面体（SFT）等类型的空位簇缺陷.1次辐照后,空位胞内产生空位型位错圈,5次辐照则主要产生SFT;10次辐照后,空位胞内产生的空位簇缺陷主要是位错圈,局部区域也观察到了SFT缺陷,在产生SFT的附近区域具有很低的位错密度或者几乎无位错出现.HCPEB辐照产生的瞬间加热和冷却诱发了幅值极大且应变速率极高的应力,这一因素 关键词： 强流脉冲电子束 多晶纯铝 空位簇缺陷 堆垛层错四面体     

单晶Cu(001)薄膜塑性变形的分子动力学模拟

使用分子动力学方法,模拟研究了单晶Cu(001)薄膜在双向等轴拉伸应变下的塑性变形行为.当应变超过一定值时,样品通过产生位错、层错及孪晶而发生塑性变形.当应变相对较低时,不全位错首先在薄膜表面形核并在密排面上滑移,留下堆积层错;当应变增加时,位错在表面与内部同时成核生长,层错数量也随之增加.分析了相邻滑移面上的位错之间相互作用形成孪晶的微观过程.材料内部形成大量堆积层错及孪晶后,较大孪晶的密排面上的原子也会发生滑移,形成孪晶内部的层错结构以释放残余应力.     

铜晶体中类层错四面体的结构及其演化

运用分子动力学方法,研究了金属铜单晶中不同形状的Frank位错环演化形成的各种类层错四面体稳定构型.对其形成过程的细致分析表明,这些稳定构型都可以用统一的位错分解和位错反应过程来解释.模拟结果表明,在零温下各种Frank位错环存在各自的临界尺寸,小于临界尺寸的Frank位错环不能长成类层错四面体结构.对梯形、六边形等Frank位错环演化过程的模拟表明,在形成稳定类层错四面体的过程中,存在位错生长和回缩的振荡现象.振荡现象是由于位错间的排斥和吸引相互作用不同步或弹性波传播的延迟效应引起的. 关键词： 层错四面体 位错 分子动力学     

含圆孔纳米薄膜在拉伸加载下变形机理的原子级模拟研究

采用分子静力学方法结合量子修正的 Sutton-Chen多体势研究了含圆孔的纳米薄膜在单向加载过程中的力学行为,并采用共近邻分析方法研究了薄膜的微结构演化过程.模拟结果表明：孔洞的引入显著地降低了纳米薄膜的杨氏模量和屈服应力;在拉伸过程中,孔洞的形状随着应变的增加逐渐由圆形变为椭圆形,最终孔洞闭合;纳米薄膜在进入塑性变形阶段后,薄膜内部出现原子的堆跺层错,这种层错结构的出现是肖克莱不全位错在薄膜内部沿着{111}面的［112］方向运动的结果. 关键词： 纳米薄膜 力学性质 位错 分子静力学     

强流脉冲电子束辐照诱发金属纯镍中的空位簇缺陷

利用强流脉冲电子束(high-current pulsed electron beam,HCPEB)技术对多晶纯Ni进行了辐照处理,采用透射电子显微镜详细分析了辐照诱发的缺陷结构.HCPEB辐照后,纯镍表层积聚了幅值极大的残余应力,沿{111}晶面形成了稠密的位错墙及孪晶结构,另外还形成了大量的包括位错圈、堆垛层错四面体(SFT)及孔洞在内的空位簇缺陷.SFT缺陷的数量远高于其他空位簇缺陷,其周围区域位错密度很低.孔洞缺陷主要出现在SFT密集区域.HCPEB瞬间的加热和冷却诱发的幅值极大的应力和极高的应变 关键词： 强流脉冲电子束 多晶纯Ni 空位簇缺陷 堆垛层错四面体     

原子模拟钛中微孔洞的结构及其失效行为

六角金属由于其各向异性等特点,在塑性变形等过程中容易产生形状和构型都相对复杂的点缺陷团簇.这些团簇之间及其与运动位错等缺陷的相互作用直接影响材料的物理和力学性能.然而对相关问题的原子尺度、尤其是空位团簇的演化和微孔洞的形成乃至裂纹形核扩展等的理解还不全面.本文采用激发弛豫算法结合第一原理及原子间作用势,系统考察了钛中的空位团簇构型及不同构型间的相互转变,给出了不同尺寸空位团簇的稳定和亚稳构型、空位团簇合并分解和迁移的激发能垒等关键参数,发现较小的空位团簇形成稳定构型,较大的空位团簇呈现出空间对称分布趋势进而形成微孔洞;采用高通量分子动力学模拟系统研究了不同尺寸的空位团簇在拉应力作用下对变形过程的影响,发现这些空位团簇可以形成层错,并对微裂纹的形核产生影响.     

循环载荷下纳米铜/铝薄膜孔洞形核、生长及闭合的分子动力学模拟

本文运用分子动力学模拟了在应变幅比为R=–1的循环载荷条件下,扩散焊纳米铜/铝双层薄膜内部孔洞形核、生长以及闭合的演化机理.研究发现,在循环载荷条件下,孔洞主要在铜/铝双层膜的铝侧内部形核,且有孔洞Ⅰ和孔洞Ⅱ两种演化方式.孔洞Ⅰ在铜-铝相互扩散形成双层膜时在因柯肯达尔效应所产生出的空隙缺陷位置处形核,这种形核方式下,空隙缺陷形成空位后,空位在铝侧无序结构内部向铜原子数相对密集的区域移动.当空位聚集形成孔洞时,孔洞在固定位置生长.孔洞Ⅱ在压杆位错被克服所形成的空隙缺陷位置处形核,在铝侧形核后的孔洞没有发生移动.与孔洞Ⅰ相比,孔洞Ⅱ在应变加载过程中孔洞形核时的应力大、孔洞生长速度较快且尺寸稍大,在应变卸载阶段孔洞闭合速度也较快.两种孔洞在形核、生长和闭合过程中有两方面的共同特点:1)两种孔洞都是在铝侧无序结构内部的空隙缺陷处形核. 2)两种孔洞在其生长、闭合过程中外形变化相同.在孔洞生长阶段,两种孔洞在外形上都是先沿应变加载方向拉伸长大,然后沿与应变加载相垂直的方向长大,最后趋向球形发展.在孔洞闭合阶段,两种孔洞在外形上首先沿应变加载方向压缩成椭球状,然后沿与应变加载相垂直的方向从孔洞两端向孔洞中心闭合消失.在随后的循环加载过程中,孔洞消失位置处没有再次出现新孔洞,而是在铝侧其它位置无序结构内部的空隙缺陷处形核.     

Electron-microscopy study of Fe-implanted InP

InP implanted with 200 keV Fe ions to a dose of 1 × 10¹⁴ atoms/cm² has been investigated by Transmission Electron Microscopy (TEM). The as-implanted sample exhibits an amorphous surface region. At the annealing temperature of 650°C, nearly complete solidphase epitaxial regrowth is achieved only for annealing times greater than 1.5 h. For annealing times up to 2 h, however, the samples still contain extended defects such as stacking-fault tetrahedra of vacancy-type and dislocation loops of interstitial-type, mostly concentrated in a band which corresponds to the region of transition between amorphous top layer and crystalline substrate, as was detected in the as-implanted sample. Stacking-fault tetrahedra and loops have also been observed above and below this band, respectively. The origin of these defects is discussed.     

Plastic deformation of single nanometer-sized crystals

We report in situ electron microscopy observations of the plastic deformation of individual nanometer-sized Au, Pt, W, and Mo crystals. Specifically designed graphitic cages that contract under electron irradiation are used as nanoscopic deformation cells. The correlation with atomistic simulations shows that the observed slow plastic deformation is due to dislocation activity. Our results also provide evidence that the vacancy concentration in a nanoscale system can be smaller than in the bulk material, an effect which has not been studied experimentally before.     

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.     

Point Defect Production Under High Internal Stress Without Dislocations in Ni and Cu

Kiritani et al. have observed a large number of small vacancy clusters without dislocations at the tip of torn portions of fcc metals such as Au, Ag, Cu and Ni. Small vacancy clusters, rather than dislocation cell structures, have also been observed after high-speed compressive deformation, suggesting the possibility of plastic deformation without dislocations. In this paper, in order to investigate the mechanism of deformation without dislocations, change in formation energy of point defects under high internal stress was estimated by computer simulation. Elastic deformation up to - 20% strain was found to provide a remarkable lowering of formation energy of point defects. For example, when Ni is subjected to elastic strain, the formation energy of an interstitial atom decreases to 40% that without strain and the formation energy of a vacancy decreases to 51% that without strain. The number of point defects formed under thermal equilibrium during deformation was evaluated. The number was judged to be insufficient for explaining the formation of vacancy clusters as observed in experiments.     

Quasiparticle bound states around impurities in d(x(2)-y(2))-wave superconductors

Competition between the two alternative positions (shuffle and glide 111 plane subsets) for the core of a 30 degrees partial dislocation in Si is examined. Using a combination of ab initio total energy calculations with finite temperature free-energy calculations based on an interatomic potential, we obtained free energies for the relevant vacancy-type core defects. Generally, the free energy of vacancy formation in the core of a 30 degrees glide partial dislocation is considerably lower (by more than 1 eV) than in the bulk. However, even at high temperatures, the predicted thermal concentration of the shuffle segments comprised of a row of vacancies in the core is low, placing the 30 degrees partial dislocation in the glide subset position.     

Hydrogen-induced strain localisation in oxygen-free copper in the initial stage of plastic deformation

Single crystals of oxygen-free copper oriented to easy glide of dislocations were tensile tested in order to study the hydrogen effects on the strain localisation in the form of slip bands appearing on the polished specimen surface under tensile straining. It was found that hydrogen increases the plastic flow stress in Stage I of deformation. The dislocation slip localisation in the form of slip bands was observed and analysed using an online optical monitoring system and atomic force microscopy. The fine structure of the slip bands observed with AFM shows that they consist of a number of dislocation slip offsets which spacing in the presence of hydrogen is markedly reduced as compared to that in the hydrogen-free specimens. The tensile tests and AFM observations were accompanied with positron annihilation lifetime measurements showing that straining of pure copper in the presence of hydrogen results in free volume generation in the form of vacancy complexes. Hydrogen-enhanced free-volume generation is discussed in terms of hydrogen interactions with edge dislocation dipoles forming in double cross-slip of screw dislocations in the initial stage of plastic deformation of pure copper.     

Development of dislocation-based unified material model for simulating microstructure evolution in multipass hot rolling

Dynamic recrystallization and recovery are two competing processes. Both may continue after hot deformation, such as during passes in multipass hot rolling processes, reducing dislocation density of materials and allowing larger plastic deformation to be achieved. The main objective of this research is to develop a set of mechanism-based unified viscoplastic constitutive equations which model the evolution of dislocation density, recrystallization and grain size during and after hot plastic deformation. This set of constitutive equations are determined for a C-Mn steel using an evolutionary programming (EP) optimization technique and implemented into the commercial finite element (FE) solver ABAQUS for process simulations. Numerical procedures to simulate multipass rolling are developed. FE analysis is carried out to simulate the evolution of grain size, dynamic/static recrystallization and recovery, and to rationalize their effects on the viscoplastic flow of the material in a two-pass hot rolling process.     

Generation and accumulation of atomic vacancies due to dislocation movement and pair annihilation

Generation and accumulation of atomic vacancy due to pair annihilation of edge dislocations during plastic slip deformation of metallic materials are numerically evaluated by crystal plasticity analysis. Dislocation density-based models are utilised in the deformation analysis and a theoretical model for the generation of atomic vacancies is introduced. Purely uniform single- and double-slip deformations are analysed and results show that the evolution of the vacancy density depends largely on the microstructure length scale and multiplication of slip activity on different slip systems.     

Modeling of Dislocation Generation and Interaction During High-Speed Deformation of Metals

Recent experiments by Kiritani et al. [1] have revealed a surprisingly high rate of vacancy production during high-speed deformation of thin foils of fcc metals. Virtually no dislocations are seen after the deformation. This is interpreted as evidence for a dislocation-free deformation mechanism at very high strain rates. We have used molecular-dynamics simulations to investigate high-speed deformation of copper crystals. Even though no pre-existing dislocation sources are present in the initial system, dislocations are quickly nucleated and a very high dislocation density is reached during the deformation. Due to the high density of dislocations, many inelastic interactions occur between dislocations, resulting in the generation of vacancies. After the deformation, a very high density of vacancies is observed, in agreement with the experimental observations. The processes responsible for the generation of vacancies are investigated. The main process is found to be incomplete annihilation of segments of edge dislocations on adjacent slip planes. The dislocations are also seen to be participating in complicated dislocation reactions, where sessile dislocation segments are constantly formed and destroyed.     

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应变具有显著的相关性。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的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,超声非线性系数模拟结果低于实验结果,其原因可能是在塑性变形初期,在位错密度较高的区域出现位错缠结,阻碍了位错运动,从而降低了位错超声非线性响应。在塑性变形后期,位错密度增加,位错之间相互堆积,形成位错胞和位错墙,而位错胞和位错墙引发的超声非线性响应高于平面位错。因此,在塑性变形后期超声非线性系数计算结果低于实验结果。