螺型位错运动过程的计算机模拟

为能形象地理解位错的基本性质,本文以螺型位错为例,借助OpenGL的3D技术,通过在Visual C++6.0中编写程序,对螺型位错滑移时原子动态图象及其应力场分量进行了计算机模拟,并详细阐述了程序设计原理和实现方法;用此研究螺型位错的滑移图像,可以直观地看到晶体中每个原子在有位错经过时的运动情况. 这对研究运动的螺型位错以及混合型位错的特性都有重要意义.     

旋转圆柱中刃型位错偶极子的弹性平面解

分析了具有角速度和角加速度的旋转圆柱材料中的刃型位错偶极子．运用复变函数理论获得了应力场的精确解，推导出了作用于刃型位错偶极子的位错力表达式，并讨论了旋转圆盘角速度、角加速度和偶极子距离对位错力的影响．结果表明，旋转角加速度为负值时，存在一个位错偶极子的稳定平衡位置．     

Fe中掺Ti刃型位错体系的电子结构研究

能量计算结果表明,在铁基刃型位错芯处掺入合金化元素Ti后,掺杂体系的结合能比纯刃型位错体系的结合能降低,这意味着置换型掺杂刃型位错体系具有相对的稳定性.杂质形成能计算预期Ti在位错芯区的偏聚倾向,反映了位错芯对杂质Ti的捕获效应.从原子间相互作用能计算和Mulliken轨道占据数的分析中发现掺杂体系中Ti原子与其近邻基体Fe原子间具有强相互作用及电荷转移,形成较强的电荷关联区.原子间键合力增强,将影响刃型位错在基体中的力学行为.考虑到掺Ti对位错芯区电子结构及能量的影响可得出结论:Fe中掺Ti的量子力学计算发现微量合金化元素Ti具有固溶强化效应,影响过渡金属的力学性质.     

激光晶体自破坏原因的探讨——塞积羣中位错集中的影响

本文用迭代法计算了在杂质膨胀产生的非均匀热应力场的作用下,塞积群中的刃位错分怖规律。指出了由于塞积群中刃位错集中于杂质产生的热应力较大的区域,引起了晶体结合力下降,这是晶体自破坏的重要原因之一。再由杂质汽化膨胀使晶体局部破裂。     

多弧离子镀制备的耐事故燃料包壳铬涂层晶粒结构研究

本文通过从几十微米到几埃的多尺度表征展示了多弧离子镀制备铬涂层的详细结构.经XRD, SEM, FIB, TEM和HRTEM表征，结果显示该涂层是一种多重结构，包括表面上的微米级颗粒、缺陷带钉扎的微米或次微米级液滴、以堆垛层错为晶界的柱状晶、以刃位错和螺型位错为区分的微晶、位错末端的原子畸变以及原子排列无序化的区域.这些结构通过改变涂层的结晶度，影响了晶格常数、表面粗化和FIB溅射裂纹.此外，通过分析HTEM照片，确定了这些堆垛层错和位错的类型.最后，讨论了沉积参数对这些晶粒结构的影响.     

NiAl位错核心结构的模拟

利用ＥＡＭ势函数对ＮｉＡｌ中〈１００〉，〈１１０〉刃位错和〈１００〉螺位错的位错核心结构及〈１００〉刃位错与点缺陷的交互作用进行了模拟研究．结果表明：〈１００〉刃位错在（００１）面沿［１１０］和［１１０］方向扩展，呈“蝶形”结构；而〈１００〉刃位错在｛１１０｝滑移面上位错核心结构更为紧凑，位错扩展现象不明显．这和试验中观察到的ＮｉＡｌ中位错进行〈１００〉｛１１０｝滑移，而非〈１００〉｛００１｝滑移的结果相一致．〈１１０〉位错在（００１）面沿［１１０］和［１１０］方向也有所扩展，但同〈００１〉位错相比，沿［１１０］方向位错核心扩展的宽度更大，由位错应力场导致的原子位移也更明显．通过模拟还发现〈１００〉螺位错、〈１００〉刃位错、〈１１０〉刃位错在滑移面内均无位错的分解现象．〈１００〉刃位错和点缺陷的交互作用模拟结果表明：在位错核心附近引入点缺陷列对位错核心结构的轮廓影响不明显，说明难以通过引入点缺陷，局部改变有序度的方法来影响位错核心结构     

晶体相场法研究小角晶界<100>位错芯的扩展演化

位错扩展对材料的性能有重要影响。本文应用晶体相场（PFC）法模拟体心立方（BCC）晶体的双晶晶界在施加双轴应变下，晶界的<100>位错芯的扩展现象。研究发现，晶界的■位错芯区域出现空位，从而给位错芯的扩展提供了条件。研究表明：随着应变量的增加，<100>位错发生分解反应，位错芯从单个刃位错分解成两个混合位错，然后，两个相邻的位错芯扩展成一个整体。这个大位错芯里包括4个柏氏矢量不同的1/2<111>位错，晶界的<100>位错的分解反应与这个1/2<111>位错相关，应变场分析表明<100>位错芯扩展时出现应变集中。     

钢铁材料中刃位错与溶质原子的交互作用

通过计算机编程建立了钢铁中铁素体相中的1/2[1 1 1]刃位错的原子结构模型,用实空间的连分数方法计算了碳、氮及合金元素在完整晶体及位错区引起的总结构能和环境敏感镶嵌能,讨论了碳、氮及合金元素在位错区的偏聚及交互作用.计算结果表明:轻杂质C,N易偏聚于位错芯处;强、中碳化物形成元素(Ti,V,Nb,Cr)易偏聚于刃位错线上,非碳化物形成元素Ni偏聚于位错线下方的弹性扩张区;轻杂质加剧强碳化物形成元素在刃位错区的偏聚,当温度下降使得C,N及合金元素的浓度超过其最大固溶度时,钢铁中刃位错区将有C,N金属间化合物脱溶,这些化合物会阻碍位错的运动,起到第二相粒子的强化作用.     

点状籽晶法生长KDP晶体的(100)面位错分布

通过光学显微镜对点状籽晶法生长的KDP晶体（100）面位错蚀坑的观察和分析，发现柱区的位错线走向不同于片状籽晶法生长的晶体。晶体的位错主要来自籽晶的位错。通过籽晶成锥-微溶-生长的过程可以减少籽晶锥区位错向晶体中的延伸，在晶体内部，当两条夹角很小的位错线相交时会合并成一条位错线。     

相场方法研究刃位错对第二相形核析出长大的影响

用扩散界面相场模型研究刃位错对第二相形核析出长大的影响,建立含刃位错应变能的自由能函数,对刃位错线附近的第二相形核析出长大过程进行研究和分析。新建立的自由能函数能有效地对刃位错线附近的第二相形核析出长大过程进行模拟。模拟结果与位错能理论及非均匀形核理论吻合得很好。     

Dislocation multi-junctions and strain hardening

At the microscopic scale, the strength of a crystal derives from the motion, multiplication and interaction of distinctive line defects called dislocations. First proposed theoretically in 1934 (refs 1-3) to explain low magnitudes of crystal strength observed experimentally, the existence of dislocations was confirmed two decades later. Much of the research in dislocation physics has since focused on dislocation interactions and their role in strain hardening, a common phenomenon in which continued deformation increases a crystal's strength. The existing theory relates strain hardening to pair-wise dislocation reactions in which two intersecting dislocations form junctions that tie the dislocations together. Here we report that interactions among three dislocations result in the formation of unusual elements of dislocation network topology, termed 'multi-junctions'. We first predict the existence of multi-junctions using dislocation dynamics and atomistic simulations and then confirm their existence by transmission electron microscopy experiments in single-crystal molybdenum. In large-scale dislocation dynamics simulations, multi-junctions present very strong, nearly indestructible, obstacles to dislocation motion and furnish new sources for dislocation multiplication, thereby playing an essential role in the evolution of dislocation microstructure and strength of deforming crystals. Simulation analyses conclude that multi-junctions are responsible for the strong orientation dependence of strain hardening in body-centred cubic crystals.     

映像力对高纯铝自由表面附近位错组态的影响

采用分析位错映像力的方法研究了纯铝表层区域直螺、直刃位错所承受的滑移应力,理论上计算出映像应力作用下直螺、刃位错临界滑移距离和纯铝表层低位错密度区尺寸.讨论了直刃位错临界攀移距离和温度的关系,指出了表面上相对稳定的位错组态.     

高温预熔化晶界位错的结构组态转变的探究

晶体材料的性能受其内部晶界特性的影响。在高温下,晶体材料在晶界上易发生预熔化。本研究采用晶体相场(PFC)方法模拟高温二维六角晶体的晶界预熔化区在双轴加载作用下的结构演化情况。结果显示,晶界位错会发生配对,形成具有对称结构的位错团,一对位错上下排列,另一对位错左右排列,构成4个位错的组合。随着施加的应变增大,晶界位错预熔化区域横向扩展,其形状最初为棒状,逐渐转化为六边形,再转变成“V”形,最后又收缩为六边形。晶界预熔化区的形状变化伴随着内部位错结构的转变,从而发生位错芯扩展,原来上下配对的位错转变为并行排列的位错,左右排列的位错发生扩展滑移,并在左右两端萌生出一对新的位错。当预熔化区域扩展达到横向最宽时,该区域发射一对位错,随后预熔化区域开始收缩,最后又恢复到初始的形状。上述结果表明,位错结构的组态转变对晶体材料的高温变形机制能产生强烈的影响。     

Ultrahigh-quality silicon carbide single crystals

Silicon carbide (SiC) has a range of useful physical, mechanical and electronic properties that make it a promising material for next-generation electronic devices. Careful consideration of the thermal conditions in which SiC [0001] is grown has resulted in improvements in crystal diameter and quality: the quantity of macroscopic defects such as hollow core dislocations (micropipes), inclusions, small-angle boundaries and long-range lattice warp has been reduced. But some macroscopic defects (about 1-10 cm(-2)) and a large density of elementary dislocations (approximately 10(4) cm(-2)), such as edge, basal plane and screw dislocations, remain within the crystal, and have so far prevented the realization of high-efficiency, reliable electronic devices in SiC (refs 12-16). Here we report a method, inspired by the dislocation structure of SiC grown perpendicular to the c-axis (a-face growth), to reduce the number of dislocations in SiC single crystals by two to three orders of magnitude, rendering them virtually dislocation-free. These substrates will promote the development of high-power SiC devices and reduce energy losses of the resulting electrical systems.     

Evolution of dislocation patterns and its application in prediction of flow stress

The feature of dislocation patterns generated in plastic deformation is the ordered structure of alternative appearance of high and low dislocation density zones. With regard to the system of edge and screw dislocations, a nonlinear partial differential equation (eq. (13) in the text) including high order terms is established based on the reaction-diffusion equation. The contribution of cross slip of screw dislocations to the edge dislocation density is also considered in the analysis. The established equation has the typical feature of nonlinear system. Therefore, one does not need to deal with the complex expressions of the reaction and generation terms for dislocations. By theoretical analysis, the distance between adjacent high dislocation density zones (cell size or distance between cell wails) is obtained. By using this relationship, the flow stresses of ultrafine grained (UFG)copper and aluminum are predicted. The calculated results are well consistent with the experimental.     

计算机模拟循环形变铜单晶体的自组织位错结构

以随机分布在主滑移面上的3000个平行正负直刃型位错作为初始组态,采用离散位错动力学方法,模拟循环形变铜单晶体的自组织位错结构,得到动态平衡分布的脉络和位错墙结构,发现大偶极子位错结构·模拟结果与实验观察相符     

Striped iron zoning of olivine induced by dislocation creep in deformed peridotites.

Deformation of solid materials affects not only their microstructures, but also their microchemistries. Although chemical unmixing of initially homogeneous multicomponent solids is known to occur during deformation by diffusion creep, there has been no report on their chemical zoning due to deformation by dislocation creep, in either natural samples or laboratory experiments. Here we report striped iron zoning of olivine ((Mg,Fe)2SiO4) in deformed peridotites, where the iron concentration increases at subgrain boundaries composed of edge dislocations. We infer that this zoning is probably formed by alignment of edge dislocations dragging a so-called Cottrell 'atmosphere' of solute atoms (iron in this case) into subgrain boundaries during deformation of the olivine by dislocation creep. We have found that the iron zoning does not develop in laboratory experiments of high strain rates where dislocations move too fast to drag the Cottrell atmosphere. This phenomenon might have important implications for the generation of deep-focus earthquakes, as transformation of olivine to high-pressure phases preferentially occurs in high-iron regions, and therefore along subgrain boundaries which would be preferentially aligned in plastically deformed mantle peridotites.     

电流对金属超塑性变形中晶内位错形态的影响

在7475铝合金超塑性变形过程中沿拉伸方向对试样通以脉冲电镜，对变形后试样的透射电镜观察发现晶内位错呈顺电子流动方向排列的形态，而且位错密度有增加的迹象，分析认为这种位错形态的产生源于由脉冲电流而引起的电子风对位错段产生的一个类似于外加应力的电子风力，此力促进了位错的运动。由于大部分位错被合金中的沉淀相粒子钉扎住，因此位错的自由端在电子风力的推动下绕沉淀相粒子转动，直至位错线与电流方向平行，另外电子风力也会促进被阻塞在沉淀相粒子处的位错团的移动，从而促进了晶内位错的增殖，提高了位错密度。