晶粒尺寸对纳米多晶铁变形机制影响的模拟研究

利用分子动力学模拟方法研究了拉伸荷载作用下晶粒尺寸对纳米多晶铁变形机制的影响.研究结果表明杨氏模量随着晶粒尺寸的减小而减小.当晶粒尺寸小于15.50 nm时,纳米多晶铁的峰值应力和晶粒尺寸之间遵循反常的Hall-Petch关系,此时晶粒旋转和晶界迁移是其塑性变形的主要变形机制;随着晶粒尺寸的增大,变形孪晶和位错滑移在其塑性变形过程中逐渐占据主导地位.裂纹的形成是导致大晶粒尺寸模型力学性能降低的主要因素.纳米多晶铁在塑性变形中会出现孪晶界的迁移和退孪晶现象.此外还研究了温度对纳米多晶铁变形机制的影响.     

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     

堆垛层错和温度对纳米多晶镁变形机理的影响

本文采用分子动力学模拟方法研究了在拉伸载荷下,堆垛层错和温度对纳米多晶镁力学性能的影响,在模拟中,采用嵌入原子势描述镁原子之间的相互作用．计算结果表明：在纳米晶粒中引入堆垛层错能明显增强纳米多晶镁的屈服应力,但堆垛层错对纳米多晶镁杨氏模量的影响很小;温度为300．0K时,孪晶在晶粒交界附近形成,孪晶随着拉伸应变的增加而逐渐生长．当拉伸应变达到0．087时,一种基面与X—Y面成大约35°角且内部包含堆垛层错的新晶粒成核并快速增长．也就是说,孪晶和新晶粒的形成和繁殖是含堆垛层错的纳米多晶镁在300．0K温度下的主要变形机理．模拟结果也显示,当温度为10．0K时,位错的成核和滑移是含堆垛层错的纳米多晶镁拉伸变形的主要形式．     

基于准连续介质方法模拟纳米多晶体Ni中裂纹的扩展

通过准连续介质方法模拟了纳米多晶体Ni中裂纹的扩展过程.模拟结果显示:裂纹尖端的应力场可以导致晶界分解、层错和变形孪晶的形成等塑性形变,在距离裂纹尖端越远的位置,变形孪晶越少,在裂纹尖端附近相同距离处,层错要远多于变形孪晶.这反映了局部应力的变化以及广义平面层错能对变形孪晶的影响.计算了裂纹尖端附近区域原子级局部静水应力的分布.计算结果表明:裂纹前端晶界处容易产生细微空洞,这些空洞附近为张应力集中区,并可能促使裂纹沿着晶界扩展.模拟结果定性地反映了纳米多晶体Ni中的裂纹扩展过程,并与相关实验结果符合得很好     

多晶银纳米线拉伸变形的分子动力学模拟研究

纳米尺度金属Ag以其独特的导电和导热性,广泛应用于微电子、光电子学、催化等领域,特别是在纳米微电极和纳米器件方面的应用.本文采用分子动力学方法模拟了不同晶粒尺寸下多晶银纳米线的拉伸变形行为,详细分析了晶粒尺寸对多晶银纳米线弹性模量、屈服强度、塑性变形机理的影响.发现当晶粒尺寸小于13.49 nm时,多晶Ag纳米线呈现软化现象,出现反Hall-Petch关系,此时的塑性变形机理主要以晶界滑移、晶粒转动为主,变形后期形成五重孪晶;当晶粒尺寸大于13.49 nm时,塑性变形以位错滑移为主,变形后期产生大量的孪晶组织.     

纳米多晶铜中冲击波阵面的分子动力学研究

冲击波阵面反映材料在冲击压缩下的弹塑性变形行为以及屈服强度、应变率条件等宏观量, 还与冲击压缩后的强度变化联系. 本文使用分子动力学方法, 模拟研究了冲击压缩下纳米多晶铜中的动态塑性变形过程, 考察了冲击波阵面和弹塑性机理对晶界存在的依赖, 并与纳米多晶铝的冲击压缩进行了比较. 研究发现: 相比晶界对纳米多晶铝的贡献而言, 纳米多晶铜中晶界对冲击波阵面宽度的影响较小; 并且其塑性变形机理主要以不全位错的发射和传播为主, 很少观察到全位错和形变孪晶的出现. 模拟还发现纳米多晶铜的冲击波阵面宽度随着冲击应力的增加而减小, 并得到了冲击波阵面宽度与冲击应力之间的定量反比关系, 该定量关系与他人纳米多晶铜模拟结果相近, 而与粗晶铜的冲击压缩实验结果相差较大.     

纳米晶LaNiAl薄膜充氦技术研究

采用离子束辅助磁控溅射方法沉积出了纳米晶LaNiAl膜和纳米晶渗氦LaNiAl膜（膜厚约10 m）,通过调节Ar-He气氛的比例可控制纳米晶膜中的含氦量（He/LaNiAl的原子分数5.7%~13.8%）,通过该方法引入到LaNiAl金属薄膜中的氦量远高于采用球磨法制备的纳米LaNiAl粉中的含氦量。研究结果表明:渗氦LaNiAl膜中的氦含量（原子分数）可达13.9%,氦在膜的深度方向分布均匀;热解析分析恒温条件下沉积的渗氦膜的起始释放温度为848 K,最高释放温度为1407 K,主释放峰为1080 K,初步确定了氦主要是以团簇的形式存在于在纳米晶膜中。     

纳米晶LaNiAl薄膜充氦技术研究（英文）

采用离子束辅助磁控溅射方法沉积出了纳米晶LaNiAl膜和纳米晶渗氦LaNiAl膜(膜厚约10μm),通过调节ArHe气氛的比例可控制纳米晶膜中的含氦量(He/LaNiAl的原子分数5.7%~13.8%),通过该方法引入到LaNiAl金属薄膜中的氦量远高于采用球磨法制备的纳米LaNiAl粉中的含氦量。研究结果表明:渗氦LaNiAl膜中的氦含量(原子分数)可达13.9%,氦在膜的深度方向分布均匀;热解析分析恒温条件下沉积的渗氦膜的起始释放温度为848K,最高释放温度为1407K,主释放峰为1080K,初步确定了氦主要是以团簇的形式存在于在纳米晶膜中。     

晶体相场方法模拟纳米孪晶结构

应用双模晶体相场模型,模拟共格纳米孪晶结构.结果表明:球状晶粒生长成的共格孪晶片层,在共格面上的原子排列有变形,容易出现位错;条状晶粒凝固生长成的共格孪晶界,比用球状晶粒长大生成的共格孪晶界的原子排列整齐.应用晶体相场模型,可以精确计算纳米孪晶带的厚度,设计和控制带内的原子层数,实现人工操纵纳米共格孪晶片层结构,指导实验研究纳米孪晶结构及其与性能的关系.     

多晶石墨烯拉伸断裂行为的分子动力学模拟

采用分子动力学模拟方法研究了不同晶界对石墨烯拉伸力学特性及断裂行为的影响. 定义了表征晶界能量特性的新参量缺陷能, 并以此为基础分析了晶界结构的能量特性. 探讨了晶界对弹性模量和强度极限等的影响以及强度对晶界能量特性的依赖关系. 结果表明: 晶界能量特性可以间接反映晶界强度; 同时, 晶界中缺陷会使实际承载碳键数量小于名义承载碳键数, 从而在较大范围内影响弹性模量. 分析了不同晶界的断裂过程, 发现了裂纹扩展方向的强度依赖性: 低强度晶界主要是以碳键直接断裂为主要方式的沿晶断裂, 而高强度晶界通常是碳键直接断裂和Stone-Wales翻转过程交替进行下的穿晶断裂. 研究结果可为石墨烯器件的设计制造提供理论指导.     

Nucleation and growth of helium bubble at(110) twist grain boundaries in tungsten studied by molecular dynamics

Migration of He atoms and growth of He bubbles in high angle twist grain boundaries(HAGBs) in tungsten(W) are investigated by atomic simulation method. The energy and free volume(FV) of grain boundary(GB) are affected by the density and structure of dislocation patterns in GB. The migration energy of the He atom between the neighboring trapping sites depends on free volume along the migration path at grain boundary. The region of grain boundary around the He bubble forms an ordered crystal structure when He bubble grows at certain grain boundaries. The He atoms aggregate on the grain boundary plane to form a plate-shape configuration. Furthermore, high grain boundary energy(GBE) results in a large volume of He bubble. Thus, the nucleation and growth of He bubbles in twist grain boundaries depend on the energy of grain boundary, the dislocation patterns and the free volume related migration path on the grain boundary plane.     

Deformation study of bicrystalline and nano-polycrystalline structures using phase field crystal method

Deformation behaviors of bicrystalline and nano-polycrystalline structures of various tilt angles and inclination angles in two dimensions are investigated in detail using a two-mode phase field crystal model.The interaction between grain boundary(GB)and dislocation is also examined in bicrystals and nano-polycrystals that both contain asymmetric and symmetric tilt GBs,with energy analysis being carried out to analyze these processes.During deformation simulations,we assume the volume of each simulation cell at every time step is coincident with that of the initial state just before deformation.Our simulation results show that the behaviors of symmetric and asymmetric GBs in bicrystals and nano-polycrystals differ from each other depending on tilt angle and inclination angle.A new dislocation emission mechanism of interest is observed in bicrystals which contain low angle symmetric tilt GBs.Low angle GB has a higher mobility relative to high angle GB in both bicrystalline and nano-polycrystalline structures,as does asymmetric GB to symmetric GB.The generation,motion,pileup and annihilation of dislocations,grain rotation and grain coalescence are observed,which is consistent with the simulation results obtained by molecular dynamics.These simulation results can provide strong guidelines for experimentation.     

Fatigue Crack Nucleation at Σ3(1 1 2) Boundary in a Ferritic Stainless Steel

The effect of a geometrical relationship between a grain boundary (GB) plane and a tensile axis on intergranular fatigue cracking along 3(1 1 2) twin boundaries has been investigated in Fe-30%Cr alloy crystals. Fatigue experiments were carried out on the three kinds of the specimens containing the 3(1 1 2) twin boundary. It was found that the fatigue cracking behavior was sensitive to the geometry of the GB plane. In a specimen where both the GB plane and a slip vector lying in the GB plane in adjacent grains are inclined to the tensile axis at 45°, the fatigue cracks were nucleated preferentially along the twin boundary at a stress amplitude of 170 MPa. The specimen with the GB plane normal to the tensile axis showed that the fatigue crack was initiated from a slip band formed within a constituent grain at a stress amplitude of 300 MPa. When the GB plane was inclined to the tensile axis but the slip vector lying in the GB plane was normal to the tensile axis, development of additional slips formed perpendicular to the GB plane were observed at a specific site of the GB. Initiation of intergranular fatigue cracks at the site was recognized at a stress amplitude of 250 MPa. It can be suggested that the GB plane normal to the tensile axis provides the highest fatigue performance among them. The difference in the cracking property among these specimens could be understood in terms of the effective Schmid factor derived from elastically incompatible stress.     

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     

第一性原理方法研究He掺杂Al晶界力学性质

基于密度泛函理论方法,本文开展了氦掺杂AlΣ3((111)/180°)晶界数值模拟拉伸试验.计算结果表明,He在晶界中最低杂质形成能为2.942 eV,偏析到晶界的偏析能为0.085 eV;在拉伸条件下,清洁Σ3晶界的理论拉伸强度为9.65 GPa,拉伸断裂从晶界界面开始;而He掺杂后,晶界的理论拉伸强度下降到7.14 GPa,在断裂发生前应力曲线中出现平台效应,拉伸断裂从包含He杂质的界面开始.通过对比键长和电荷密度分布,本文认为He的满壳层电子结构一方面导致了He与Al之间 关键词： He 晶界 第一性原理计算 力学性质     

电沉积Ni-P合金结构的研究

本文用X射线衍射方法研究电沉积Ni-P合金的结构。研究表明:当P含量小于5.4at％时合金为P在Ni中的过饱和固溶体;当P含量大于7.8at％时结构发生明显变化,衍射花样可解释成一些大小为6—8?的密堆小片。它们作平行而无规的相对错动,片间距为2.04?,堆垛成小柱状,柱高随含P量的增高而减小,从含P为7.8％时的124?降到含P为18％时的13?,成为典型的非晶态合金的衍射花样。利用{lll}谱线的强度比,或者用原子径向分布函数的峰形和峰高,估算出原子偏离平衡位置的均方根值为0.17?。由于这些扭曲,使层间距在小于原子直径的情况下仍能实现片与片间相对平行而无规的错动,而且使一个小柱能够直接过渡到另一个取向不同的小柱而无须形成晶界。所以样品是一个连续分布的整体而不是一个微晶的集合体。另外,还测量了{lll}谱线不同衍射级的宽度。发现β_lll/β₂₂₂lll/cosθ₂₂₂,或许线宽除受垛高因素所制约外,可能还与成份起伏、微应变以及片层间距轻微的不规则性有关。 关键词：     

Enhancement of magnetic and dielectric properties of low temperature sintered NiCuZn ferrite by Bi2O3-CuO additives

With a series of 1.0 wt%Bi$_{2}$O$_{3}$-$x$ wt% CuO ($x =0.0$, 0.2, 0.4, 0.6, and 0.8) serving as sintering additives, Ni$_{0.23}$Cu$_{0.32}$Zn$_{0.45}$Fe$_{2}$O$_{4}$ ferrites are successfully synthesized at a low temperature (900 $^\circ$C) by using the solid state reaction method. The effects of the additives on the phase formation, magnetic and dielectric properties as well as the structural and gyromagnetic properties are investigated. The x-ray diffraction (XRD) results indicate that the added Bi$_{2}$O$_{3}$-CuO can lower the synthesis temperature significantly without the appearing of the second phase. The scanning electron microscope (SEM) images confirm that Bi$_{2}$O$_{3}$ is an important factor that determines the sintering behaviors, while CuO affects the grain size and densification. With CuO content $x=0.4$ or 0.6, the sample shows high saturation magnetization, low coercivity, high real part of magnetic permeability, dielectric permittivity, and small ferromagnetic resonance linewidth ($\Delta H$). The NiCuZn ferrites are a promising new generation of high-performance microwave devices, such as phase shifters and isolators.     

Direct experimental determination of grain boundary excess volume in metals

The grain boundary excess volume, i.e., the grain boundary expansion, e{GB}, was experimentally determined for high-angle grain boundaries in nickel using the direct technique of high-precision difference dilatometry. Values of e{GB}=(0.35±0.04)×10{-10} m and e{GB}=(0.32±0.04)×10{-10} m were obtained by measuring the removal of grain boundary volume upon grain growth for two different types of ultrafine-grained samples. The results are discussed in comparison to values obtained so far from indirect techniques and from computer simulations. It demonstrates the strength of the presented novel, direct approach for grain boundary expansion measurements.     

X-ray evidence for the absence of 90°-domains in polycrystalline PbTiO3 thin films with grains below a critical size

3 thin films is systematically studied by using X-ray diffraction (XRD). The PbTiO₃ thin films with different average grain sizes were prepared on various substrates by a sol-gel process. The films on NaCl and fused glass are randomly grain-oriented, while those on (111)Pt/Ti/SiO₂/Si are highly {100} cubic index grain-oriented . It is found from the XRD patterns of the films on NaCl that with decreasing average grain size from 230 to 80 nm, the intensities of high h index (h>l) peaks (hkl), such as (100), (110), (200), (201), (210), (211), etc., decrease rapidly and ultimately disappear, whereas another set of peaks (lkh), including (001), (002), (102), (112), etc., are still intense. This interesting result suggests that at grain size below a certain critical size an increasing number of grains no longer show 90°-domains, which is confirmed by TEM observations. Meanwhile, X-ray evidence of such a grain-size-related absence of 90°-domains is also found for PbTiO₃ films on Pt(111) and fused-glass substrates. The volume fractions of single-domain grains (without 90°-domains) in the films are estimated from their XRD patterns. By combining SEM and TEM investigations, the critical grain size for the formation of 90°-domains is further determined to be near 200 nm. Received: 19 December 1996/Accepted: 24 March 1997     

Theoretical studies of fast He atom scattering from a W{100} surface

Theoretical calculations of the scattering of fast neutral He atoms from W{100} are presented which are directly compared to the results from recent experiments of Nielsen and Delchar. The experiments which were performed for He atom energies between 150 and 1000 eV, and for incident polar angles between 0° and 65° as measured from the surface normal, displayed peaks in the polar angle distributions at 72°, 56° and ±10°. The results from classical dynamics calculations are employed here to explain the scattering phenomena that give rise to these peaks in the polar distributions. The calculations indicate that the peak at 72° is primarily due to scattering from the first layer W atoms. The peaks at ± 10° and 56° are unusual in that there are a multitude of different collision paths that result in the He atom being scattered into the same final angle. The peaks at ± 10° result from He atoms scattering mainly from the second, third and fourth layers of W atoms. The He atoms are focused on the outward path into the near normal direction by two first and two second layer W atoms. Subsurface scattering is also responsible for the peak at 56°. In this case the channel of first and second layer W atoms that focuses the outgoing He atoms is oriented at 54.7° with respect to the surface normal. It is proposed that slight variations of the experimental data from the calculated values are due to surface reconstruction of W{100} and that a more thorough analysis could reveal the microscopic nature of this structure.