利用分子动力学研究梯度纳米孪晶Cu的微观变形机理

提出了一种新的纳米结构材料即梯度纳米孪晶界结构,并利用分子动力学方法计算了梯度纳米孪晶Cu的单轴拉伸和压痕的变形过程,分析了纳米孪晶界分布对位错机制的影响.结果表明,梯度纳米孪晶界主导的塑性变形可分为2类,不全位错主导了较厚的孪晶片层的塑性变形,较细孪晶片层的塑性变形由全位错主导.此外,提高孪晶界密度可以有效改善材料的强度和硬度.     

纳米孪晶金属塑性变形机制

本文综述了纳米孪晶金属材料的塑性变形机制.通过分析纳米孪晶二维结构变形时可启动的滑移位错类型,揭示纳米孪晶金属塑性变形的3种位错机制,即位错塞积并穿过孪晶界机制,Shockley不全位错诱导孪晶界迁移机制以及贯穿位错在孪晶片层内受限滑移机制.通过改变加载方向与孪晶界面的相对取向可实现这3类位错机制的可控转变.     

晶粒尺寸和孪晶界间距对纳米多晶铝合金塑性变形影响的分子动力学模拟研究

采用分子动力学模拟方法,分别研究了晶粒尺寸和孪晶密度对纳米多晶铝合金塑性变形的影响。模拟结果表明,弛豫后的位错密度对纳米多晶Al的微观结构演变和逆Hall-Petch关系产生了重要影响。变形受晶粒大小限制,在细晶中可形成层错四面体和复杂层错结构,从而激活了晶界的辅助变形。当孪晶界间距（TBS）较大时,Shockley分位错在晶界处形核并增殖。然而,随着TBS的减小,孪晶界成为Shockley分位错的来源。孪晶界上大量的分位错形核会导致孪晶界迁移甚至消失。在塑性变形过程中还观察到形变纳米孪晶。研究结果为开发具有可调节力学性能的先进纳米多晶Al提供了理论基础。     

高压扭转纳米结构Al-Mg铝合金的微观结构演变和位错组态

利用透射电镜（TEM）和高分辨透射电镜（HRTEM）研究高压扭转大塑性变形纳米结构Al-Mg合金的微观结构演变和位错组态。结果表明：对尺寸小于100 nm的晶粒,晶内无位错,其晶界清晰平直;而尺寸大于200 nm的大晶粒通常由几个亚晶或位错胞结构组成,其局部位错密度高达10^17 m^-2。这些位错是1/2〈110〉型60°位错,且往往以位错偶和位错环的形式出现。在高压扭转Al-Mg合金的超细晶晶粒中,用HRTEM同时观察到分别由0°纯螺型位错和60°混合位错分解产生的Shockley部分位错而形成的微孪晶和层错。这些直接证据证实,通常存在于FCC纳米晶中由晶界发射部分位错而产生孪晶和层错的变形机制,同样可以存在于超细晶FCC金属中。基于实验结果,分析了高压扭转Al-Mg合金中的局部高密度位错、位错胞、非平衡晶界、层错和孪晶等对晶粒细化的作用,提出了相应的晶粒细化机制。     

纳米Cu薄膜摩擦的桥域多尺度模拟分析

为了研究纳米材料的微观变形过程,采用桥域方法(Bridgingdomainmethod)对纳米尺度下Cu薄膜表面摩擦过程进行模拟,得到摩擦阻力和系统变形能随摩擦距离的变化曲线,摩擦过程中存在静-动摩擦转化点。微观分析表明:摩擦初期Cu薄膜变形处于弹性阶段,随压头前方原子堆积,Cu薄膜进入塑性变形阶段,直接出现4层及以上原子的稳定滑移,同时薄膜内发射出沿非摩擦方向的斜向滑移带。以中心对称系数为度量捕捉到斜向滑移带内V形位错结构的产生与演化过程,确定V形位错的运动对摩擦塑性阶段的变形释放起主导作用。此外,对位错原子数目的统计分析表明,宏观下薄膜表面摩擦阻力的多次突跳是由微观结构下不全位错向全位错的发展所致;最后定量化分析位错、孪晶等不同变形机制对总应变的贡献比重,得到摩擦过程中位错滑移原子的应变贡献比重稳定在10%左右,而孪晶迁移的应变贡献比重稳定在2.5%左右。     

二维超声磨削微纳米复相陶瓷表面变质层特性研究

利用二维超声振动磨削,对微纳米复相陶瓷磨削表面变质层的结构、晶粒度和晶格畸变等进行研究.在一定的磨削条件下,微纳米复相陶瓷二维超声振动磨削表层是以晶粒碎化的材料粉末化以及少量的材料压碎和晶粒脱落等方式为主的塑性变质层,亚表层是以晶格畸变、晶界滑移为主的塑性变形层,材料脆性碎裂去除方式极少,以塑性变形去除机理为主.为此提出了微纳米复相陶瓷二维超声振动磨削表面变质层结构模型.通过TEM,SEM观察发现:纳米材料微观变形机理为内晶型结构增强相的晶粒内位错,基体晶粒的晶界滑移、晶间第二相的变形为其变形协调机制.由于纳米粒子分散在晶界间,阻碍了裂纹的扩展,使得材料表现为穿晶断裂行为,从而获得良好的加工表面.     

高压扭转大塑性变形Al-Mg铝合金中的层错和形变孪晶

利用高分辨透射电镜研究高压扭转大塑性变形纳米结构Al-Mg铝合金中的位错、层错和形变孪晶。结果表明:在纳米晶和超细晶内均存在高密度的层错和形变孪晶;形成层错的Shockley部分位错可分别由0°纯螺型位错和60°混合位错分解得到;纳米孪晶既可由晶内层错动态叠加而形成,也可由晶界向晶内不断发射部分位错而向晶内长大,从而分别实验证实了分子动力学模拟预测的均质和非均质形核长大的孪生机制;观察到了由4层层错动态叠加而形成的特殊纳米孪晶。此外,高分辨透射电镜观察表明:在不同滑移面上的层错相交时,形成层错而产生的拖曳部分位错相遇可反应生成压杆位错和Lomer-Cottrell位错锁。依据经典位错理论和晶界发射部分位错的机制,提出了描述超细晶面心立方金属和合金中层错和形变孪晶形核长大的新模型。     

MOLECULAR DYNAMICS SIMULATION OF STRENGTH ENING MECHANISM OF Cu/Ni MULTILAYERS

运用分子动力学方法模拟了Cu/Ni薄膜结构在纳米压入和微摩擦过程位错的运动规律, 探讨了薄膜结构中位错与界面的相互作用规律. 结果表明: Cu/Ni多层膜结构中的层间界面会阻碍位错继续向材料内部扩展, 阻碍作用主要来自于两个方面: 界面失配位错网对位错运动的排斥阻力使其难以到达或穿过界面; 由弹性模量差而产生的界面镜像力使位错被限制在Cu单层膜内运动. 这种阻碍作用有利于提高Cu/Ni多层薄膜的力学性能.     

剧烈塑性变形对块体纳米金属材料结构和力学性能的影响

综述了剧烈塑性变形引起的块体纳米金属材料的结构和力学性能演变.以电化学沉积法制备的fcc结构纳米晶Ni-20%Fe(质量分数)合金为研究对象,通过对其进行不同应变量的高压扭转实验,系统分析了变形引起的结构和力学性能演变.结构表征结果表明:(1)变形引发纳米晶Ni-Fe合金晶粒旋转,实现晶粒长大.同时,晶粒长大过程伴随着位错密度、孪晶密度的演变;(2)存在一个最有利于变形孪晶生成的晶粒尺寸范围(45~100 nm),在这个晶粒尺寸范围之外,去孪晶起主导作用使原有的生长孪晶或变形孪晶消失;(3)位错密度是影响位错与孪晶反应的新的影响因素.当发生孪晶的晶粒内位错密度低时,位错可完全穿过孪晶界,部分穿过孪晶界,或被孪晶界吸收;发生孪晶的晶粒内位错密度高时,大量位错缠绕并堆积在孪晶界附近,形成应力集中,破坏孪晶界原有的共格性.为释放局部应力,将从孪晶界的另一侧发射不全位错形成层错和二次孪晶;(4)在塑性变形导致的晶粒长大过程中,原先偏聚于消失了的晶界上的C和S沿残留晶界扩散并继续偏聚于晶界上.结构与力学性能关系结果表明:随着应变量的增加,应变强化、应变软化交替出现.位错密度对硬度的演变起主导作用,其它结构演变(如孪晶密度的变化和晶粒尺寸变化)对硬度的演变起次要作用.     

孪晶界对TiAl合金超音速微粒轰击影响的分子动力学模拟

TiAl合金因具有低密度、高比强度、高温抗氧化性等性能成为航空航天等领域最具潜力的高温轻质结构材料之一，但其具有本质脆性，在成型过程中易引入微裂纹、孔洞等缺陷，严重影响了其力学性能。超音速微粒轰击是新型表面改性技术之一，利用该技术研究了不同孪晶界数量和位置对TiAl合金力学性能和变形行为的影响。结果表明：不同孪晶界数量模型的屈服强度随孪晶界数量的增大而降低；孪晶界位置距模型上表面越近，材料屈服强度越低；随着孪晶界数量的增加，孪晶对位错运动的阻碍越明显，模型轰击后表面的塑性变形程度也越大，材料更易发生断裂；孪晶距离材料上表面越近，孪晶对位错生长的抑制越明显，进而影响材料强度；模型变形失效是位错与位错、位错与孪晶及其它缺陷共同作用的结果。     

超声滚压剧烈塑性变形诱导金属材料结构演变的研究进展

首先,对表面完整性的基本概念和内涵进行了概述,同时简要介绍了超声实现滚压技术的基本原理及其优点。随后,对比分析了不同剧烈塑性变形方法的特点和局限性,引出了实现表面完整性的相关剧烈塑性变形协调机制。在此基础上,随后结合其他剧烈塑性变形强化工艺,重点总结了超声滚压剧烈塑性变形对金属材料表面微观结构演变的影响。具体探讨了剧烈塑性变形诱导晶粒细化机制、晶粒生长机制以及合金元素偏聚机制等,主要分别论述了不同层错能的面心立方、体心立方以及密排六方等不同金属晶体结构的晶粒细化机制(以位错滑移、变形孪晶为主导)、晶粒长大机制(以晶界迁移、晶粒旋转为主要)与合金元素偏聚机制(晶界偏聚、位错核心偏聚)等。最后,对以上内容进行了综合总结,并针对超声滚压技术研究中存在的问题给出进一步研究和发展的建议,从而为实现超声滚压金属材料的表面完整性的主动精准控制及提高其服役寿命与可靠性提供一定的参考。     

Microscopic description of plasticity in computer generated metallic nanophase samples: a comparison between Cu and Ni

Simulations are reported on the plastic behavior of two model f.c.c. metals, Ni and Cu, with different stacking fault energies, and average grain sizes in the range of 3–12 nm. A change in deformation mechanism is observed: at the smallest grain sizes all deformation is accommodated in the grain boundaries. At higher grain sizes intragrain deformation is observed. Analysis of the atomic configurations shows that intrinsic stacking faults are produced by motion of Shockley partial dislocations generated and absorbed in opposite grain boundaries. In Cu the stacking faults are observed at smaller grain sizes than in Ni (8 nm in Cu, 12 nm in Ni) which is attributed to the lower stacking fault energy. Shockley partial dislocations appear on slip systems that are not necessarily those favored by the Schmid factor. Atomic displacement analysis shows that deformation starts at triple points, with grain boundary sliding followed by the creation of intragrain partial dislocations.     

应变速率对含空洞的镁孪晶界面塑性变形机制的影响

利用嵌入原子势的分子动力学模拟,研究了应变速率对含空洞的镁孪晶界面塑性变形机制的影响。结果表明,塑性变形的主要形式包括不全位错、滑移带和堆垛层错;应变速率不会改变试样的杨氏模量,应变速率愈大屈服应力愈大;随着应变速率增大,位错和滑移带的数量增加,堆垛层错的数目先增加后减小,位错运动自由行程的平均长度减小;随着变形进行,位错源不断产生新位错,导致位错密度提高;高应变速率时,晶界处容易形成应力集中,并会有微裂纹产生。     

Deformation twinning in nanocrystalline Al by molecular-dynamics simulation

We use a recently developed, massively parallel molecular-dynamics code for the simulation of polycrystal plasticity to elucidate the intricate interplay between dislocation and GB processes during room-temperature plastic deformation of model nanocrystalline-Al microstructures. Our simulations reveal that under relatively high stresses (of 2.5 GPa) and large plastic strains (of ˜12%), extensive deformation twinning takes place, in addition to deformation by the conventional dislocation-slip mechanism. Both heterogeneous and homogeneous nucleation of deformation twins is observed. The heterogeneous mechanism involves the successive emission of Shockley partials from the grain boundaries onto neighboring slip planes. By contrast, the homogeneous process takes place in the grain interiors, by a nucleation mechanism involving the dynamical overlap of the stacking faults of intrinsically and/or extrinsically dissociated dislocations. Our simulations also reveal the mechanism for the formation of a new grain, via an intricate interplay between deformation twinning and dislocation nucleation from the grain boundaries during the deformation. The propensity for deformation twinning observed in our simulations is surprising, given that the process has never been observed in coarse-grained Al and that the well-known pole mechanism cannot operated for such a small grain size. It therefore appears that the basic models for deformation twinning should be extended with particular emphasis on the role of grain-boundary sources in nanocrystalline materials.     

Role of discrete intragranular slip on lattice rotations in polycrystalline Ni: Experimental and micromechanical studies

In this paper, a new micromechanical approach accounting for the discreteness of intragranular slip is used to derive the local misorientations in the case of plastically deformed polycrystalline nickel in uniaxial tension. This intragranular microstructure is characterized in particular single slip grains by atomic force microscopy measurements in the early stage of plastic deformation. The micromechanical modelling accounts for the individual grain size, the spatial distances between active slip bands and the magnitude of slip in bands. The slip bands are modelled using discrete distributions of circular super glide dislocation loops constrained at grain boundaries for a spherical grain boundary embedded in an infinite matrix. In contrast with classic mean field approaches based on Eshelby’s plastic inclusion concept, the present model is able to capture different intragranular behaviours between near grain boundary regions and grain interiors. These theoretical results are quantitatively confirmed by local electron backscatter diffraction measurements regarding intragranular misorientation mapping with respect to a reference point in the centre of the grain.     

纳米金属镍的冷轧变形与微结构

在室温条件下对纳米金属镍进行了不同程度的冷轧变形,利用X射线衍射分析和高分辨透射电镜的观察对纳米金属镍的微观结构演变以及塑性变形机制进行了研究。结果表明:形变量ε20%时,晶粒旋转为主要的变形方式;当20%ε30%时,位错活动与晶粒旋转共同协调变形;ε30%时,晶界发射的不全位错,形成变形孪晶与层错,主导变形。     

Simulations of stress-induced twinning and de-twinning: A phase field model

Twinning in certain metals or under certain conditions is a major plastic deformation mode. Here we present a phase field model to describe twin formation and evolution in a polycrystalline fcc metal under loading and unloading. The model assumes that twin nucleation, growth and de-twinning is a process of partial dislocation nucleation and slip on successive habit planes. Stacking fault energies, energy pathways (γ surfaces), critical shear stresses for the formation of stacking faults and dislocation core energies are used to construct the thermodynamic model. The simulation results demonstrate that the model is able to predict the nucleation of twins and partial dislocations, as well as the morphology of the twin nuclei, and to reasonably describe twin growth and interaction. The twin microstructures at grain boundaries are in agreement with experimental observation. It was found that de-twinning occurs during unloading in the simulations, however, a strong dependence of twin structure evolution on loading history was observed.     

Deformation mechanisms in nanocrystalline palladium at large strains

The mechanical behaviour and microstructure evolution of nanocrystalline palladium was investigated. Material with an initial grain size ～10 nm was prepared by inert gas condensation. Instrumented high-pressure torsion straining was used to characterize the flow stress during plastic deformation to shear strains up to 300. A change in primary deformation mechanism was induced by stress-induced grain growth. For grain sizes <40 nm, grain boundary mediated processes (shear banding, grain boundary sliding and grain rotation) controlled the deformation, with dislocation slip, twinning, and grain boundary diffusion providing the accommodation. For larger grain sizes, the operative deformation mechanism was dislocation slip.     

Grain-size dependent accommodation due to intragranular distributions of dislocation loops

A grain-size dependent accommodation law for polycrystals is deduced from an inclusion/matrix problem (i.e., each grain is seen as embedded in a homogeneous equivalent medium) where plastic strain inside the inclusion is given as a discrete distribution of circular coaxial glide dislocation loops. The loops are assumed constrained at spherical grain boundaries. From thermodynamic considerations specific to a process of identical plastification in all the loops (considered as “super-dislocations”), an average back-stress over the grain is derived. In order to compute the very early stages of plastic deformation in a face-centred cubic polycrystal, this back-stress is incorporated into a diluted model in terms of concentration of plastic grains. Contrary to conventional mean-field approaches, a grain-size effect is obtained for the initial overall strain-hardening behaviour. This size effect results from an intrinsic contribution of intragranular slip heterogeneities on the kinematical hardening.     

基于分子动力学的3D打印TiAl纳米多晶合金变形机制及其温度相关性分析

借助透射电镜观察和分子动力学计算,对3D打印Ti-6Al-4V合金的变形行为及其温度相关性进行了系统研究。结果表明,温度在TiAl纳米多晶体变形机制的竞争中起关键作用。当温度低于800 K,平均晶粒尺寸低于8.3 nm的单相TiAl纳米多晶合金首先出现位错运动,且层错保留在晶粒中并形成交错结构。同时,大尺寸晶粒(≥8.3 nm)为位错运动提供了足够的空间,很少在晶粒中形成层错。在双相TiAl+Ti₃Al纳米多晶合金中,层错的交割是低应变(ε<18.0%)TiAl晶粒的主要变形机制,并且Ti₃Al晶粒保持其初始结构。当ε≥18.0%时,Ti₃Al晶粒中的位错开始运动并形成层错交割。当温度高于800 K时,Ti和Al原子处于高能状态,主要的变形机制与具有非晶结构的滑移边界有关。非晶滑移边界及再结晶结构是双相TiAl+Ti₃Al纳米多晶合金组织变形的最重要特征。