二元合金多晶粒的枝晶生长的等温相场模型

基于Ginzburg-Landau理论和单晶粒的枝晶生长模型，发展了一个单相场控制的多个晶粒的枝晶生长模型. 采用相场和溶质场耦合的方法，以Al-2%Cu合金为例模拟了二元合金等温凝固过程中多个晶粒的生长过程. 结果表明，这个模型的计算结果展现了多个晶粒枝晶的竞争生长，能较真实的再现凝固过程中的枝晶的生长过程.     

晶体取向对定向凝固平界面失稳行为的影响

采用丁二腈-丙酮透明模型合金研究了不同晶体取向的晶粒在定向凝固条件下的平界面失稳过程.实验选择了三个界面失稳后具有不同生长形态的典型晶粒作为研究对象, 分别为择优生长枝晶、倾斜枝晶和海藻晶.结果表明可发展为择优生长枝晶的晶粒的平界面失稳孕育时间和初始扰动波长最小,海藻晶次之, 倾斜枝晶最大,这与以往的解析结果和相场模拟结果一致. 同时,实验观察发现可发展为择优生长枝晶和倾斜枝晶的晶粒的界面非稳态演化过程与海藻晶显著不同,这表明平界面失稳的非稳态演化过程与晶体取向相关.     

二元合金多晶粒的枝晶生长的等温相场模型

基于Ginzburg-Landau理论和单晶粒的枝晶生长模型,发展了一个单相场控制的多个晶粒的枝晶生长模型. 采用相场和溶质场耦合的方法,以Al-2%Cu合金为例模拟了二元合金等温凝固过程中多个晶粒的生长过程. 结果表明,这个模型的计算结果展现了多个晶粒枝晶的竞争生长,能较真实的再现凝固过程中的枝晶的生长过程. 关键词： 相场法 多晶粒 等温凝固 二元合金     

等温凝固多晶粒生长相场法模拟

采用Kim模型，利用耦合溶质场的相场模型对Al-2-mole-Cu合金等温凝固过程中多晶粒相互影响下枝晶的生长过程进行数值模拟，为了提高计算效率，采用差分去实现宏微观场之间的耦合.研究了不同过冷度对多晶粒枝晶形貌和溶质分布的影响，结果表明：成分过冷对枝晶生长速度和溶质分配有着重大的影响，溶质元素Cu在固液界面前沿重新分布，结果导致实际热过冷减小，进而影响枝晶的生长和溶质向外层的扩散，致使相互接触的枝晶产生萎缩而其余没有受到抑制的枝晶生长方向产生择优现象. 关键词： 相场法 模拟 择优生长 等温凝固 二元合金     

二元合金等温凝固过程的相场模型

基于Ginzberg-Landau理论，发展了一个与WBM模型和KKS模型一致的新相场模型.并利用该相场模型与溶质场耦合计算，以Al-65%Cu合金为例模拟了不同过冷度条件下，二元合金凝固过程的等轴枝晶生长过程.研究过冷度对二元合金等温凝固过程的等轴枝晶生长以及溶质场分布的影响.结果表明：随着过冷度的增大，枝晶的二次枝晶更加发达，浓度Peclet数和枝晶尖端的生长速率增大，而枝晶尖端的曲率半径减小，枝晶前沿的溶质富集现象也更严重；另外，计算结果与Ivantsov理论符合较好. 关键词： 相场法 枝晶生长 溶质场 Ivantsov理论     

晶体取向对定向凝固枝晶生长的影响

采用类金属透明模型合金丁二腈-1.0 wt%乙醇(SCN-1.0 wt% Eth)合金, 考察了晶体取向对定向凝固过程中晶粒的平界面失稳孕育时间、枝晶形态演化以及枝晶一次间距的影响. 结果表明, 随着枝晶择优生长方向与温度梯度方向夹角的增大, 晶粒的平界面失稳孕育时间增加, 界面的稳定性增强; 对于不同晶体取向的枝晶形态演化, 枝晶择优生长方向与温度梯度方向夹角越大, 枝晶二次臂不对称生长越严重, 同时, 具有生长优势的枝晶二次臂对相邻枝晶的生长的抑制越强烈; 至于不同晶体取向的枝晶一次间距, 随着枝晶择优生长方向与温度梯度方向夹角的增大, 枝晶一次间距增大. 关键词： 定向凝固 平界面失稳 枝晶间距 晶体取向     

相场法模拟NiCu合金非等温凝固枝晶生长

利用相场模型与溶质场、温度场进行耦合计算,以Ni-40.83%Cu合金为例模拟了二元合金枝晶生长过程.系统研究相场模型中相场和温度场耦合强度对枝晶形貌和浓度分布的影响.模拟结果表明:随着耦合强度的增加,相场受温度场的影响加大,界面前沿变得不稳,扰动被放大,主枝上出现了二次枝晶.同时,枝晶尖端的生长速率增大,而枝晶尖端的曲率半径减小,枝晶前沿的溶质富集现象也更严重;另外,计算结果与Ivantsov理论符合较好. 关键词： 相场法 NiCu合金 枝晶生长 Ivantsov理论     

相场法模拟多元合金过冷熔体中的枝晶生长

在二元合金相场模型研究的基础上，进行扩展获得了多元合金相场模型.以Al-Si-Mg三元合金为例，采用该相场模型实现了逼真地模拟多元合金凝固过程的等轴枝晶生长，得到了二次或更高次晶臂生长等复杂的枝晶形貌.随着第三组元Mg含量的减少，枝晶的二次枝晶越发达，枝晶中溶质的偏析越严重，枝晶尖端的生长速率和半径越大，与丁二腈-丙酮体系中枝晶尖端生长速率、半径随溶质浓度变化关系的理论计算和实验结果相符合.另外，枝晶初生晶臂中心的溶质浓度最低，在被二次晶臂包围的界面区域的溶质浓度最高；固液界面区域具有较大的浓度梯度，其中枝晶尖端前沿的梯度最大. 关键词： 相场法 多元合金 凝固过程 枝晶生长     

宏微观耦合模拟熔池不同区域中枝晶竞争生长过程

针对熔化焊过程建立了宏微观耦合模型,模拟了熔池内不同区域凝固过程中随机取向枝晶的竞争生长过程. 通过宏观三维有限元模型计算熔池中瞬态的传热传质过程,利用双线性插值算法将凝固参数传递给微观组织模型. 采用元胞自动机法模拟随机取向的枝晶在熔池凝固条件下的竞争生长过程. 模拟结果表明,所建立的微观模型能够精确模拟任意生长取向的枝晶. 凝固条件中最大温度梯度方向对枝晶竞争过程有明显选择作用,生长方向与最大温度梯度方向相同或接近的枝晶在竞争中具有更大优势. 焊缝中的晶粒组织由枝晶簇发展形成,晶粒组织的形貌演变取决于相邻枝晶簇之间的竞争过程,具有择优取向的枝晶簇会逐渐排挤非择优取向的枝晶簇并最终将其阻挡在凝固组织内部,宏观晶粒的取向与其内部枝晶簇的生长方向并不一定相同. 熔池中心线附近区域在焊接过程中具有更小的温度梯度、更大的凝固速率以及更大的局部冷却速率,凝固后可以获得更加细小的焊缝枝晶组织. 枝晶间距的模拟结果与相应凝固条件下的试验数据符合较好. 关键词： 焊接熔池 枝晶形貌 竞争生长 元胞自动机     

相场方法模拟铝合金三维枝晶生长

以相场模型为基础，采用宏微观耦合方法和界面捕获液态方法对铝合金枝晶生长进行模拟计算.为解决试样全场微观计算的困难，采取宏微观耦合的计算方法，试样整体计算温度场，而微观组织计算只在一个确定的宏观单元内进行，宏观微观计算交替耦合进行.在不改变相场模型的条件下，提出界面捕获液态计算方法.赋值计算单元界面标志，只对界面处的单元求解相场变量，当枝晶生长时，捕获液态单元为界面从而推进界面，并对捕获到的单元校正相场变量.通过界面捕获液态方法加速相场模型的计算，实现了铝合金试件局部三维单晶粒和多晶粒的模拟.对模拟结果与实 关键词： 相场方法 液态捕获 微观组织 枝晶     

Characterization of the N-polar GaN film grown on C-plane sapphire and misoriented C-plane sapphire substrates by MOCVD

Gallium nitride (GaN) thin film of the nitrogen polarity (N-polar) was grown on C-plane sapphire and misoriented C-plane sapphire substrates respectively by metal-organic chemical vapor deposition (MOCVD). The misorientation angle is off-axis from C-plane toward M-plane of the substrates, and the angle is 2° and 4° respectively. The nitrogen polarity was confirmed by examining the images of the scanning electron microscope before and after the wet etching in potassium hydroxide (KOH) solution. The morphology was studied by the optical microscope and atomic force microscope. The crystalline quality was characterized by the x-ray diffraction. The lateral coherence length, the tilt angle, the vertical coherence length, and the vertical lattice-strain were acquired using the pseudo-Voigt function to fit the x-ray diffraction curves and then calculating with four empirical formulae. The lateral coherence length increases with the misorientation angle, because higher step density and shorter distance between adjacent steps can lead to larger lateral coherence length. The tilt angle increases with the misorientation angle, which means that the misoriented substrate can degrade the identity of crystal orientation of the N-polar GaN film. The vertical lattice-strain decreases with the misorientation angle. The vertical coherence length does not change a lot as the misorientation angle increases and this value of all samples is close to the nominal thickness of the N-polar GaN layer. This study helps to understand the influence of the misorientation angle of misoriented C-plane sapphire on the morphology, the crystalline quality, and the microstructure of N-polar GaN films.     

Misorientation/local plastic strain manifestations in chemical etching color

Cold plastic deformation produces misorientations inside the crystal grains, and the distribution of the misorientation is quite crucial to understand the deformation behavior of the metals or alloys. The misorientation manifestations in chemical etching contrast are investigated in this study in the case of cold-deformed iron. The chemical etching is performed by using nital, while the crystal orientation is determined by electron backscatter diffraction (EBSD). The correlation between the chemical etching contrast and crystal orientation have been studied in both cold-deformed and undeformed iron. The results clearly show that the chemical etching contrast strongly reflects the crystallographic orientation. The gradual change in chemical etching contrast inside the individual deformed grains gives information of both the misorientation and local plastic strain within the grains. This method can provide an easy and alternative way to qualitatively understand the misorientation and local plastic strain distributions in the microstructures.     

Atomistic simulations of effect of hydrogen atoms on mechanical behaviour of an α-Fe with symmetric tilt grain boundaries

The effects of the hydrogen concentration, crystal orientation and grain size on the mechanical properties of an α-Fe bicrystal with symmetric tilt grain boundaries under tensile loading are investigated by molecular dynamics simulation. The results indicate that regardless of crystal orientation, the yield strength of bicrystal α-Fe decreases with the increase of hydrogen concentration. Hydrogen atoms have no influence on the primary dislocation (or twin) nucleation mechanism, but rather influence their multiplication process. The results also show that the degree of hydrogen embrittlement is obviously dependent on the misorientation angle, but it is almost independent of the grain size.     

A crystal plasticity model of a formation of a deformation band structure

The formation of deformation bands with the typically alternating sign of the misorientation across their boundaries is interpreted as spontaneous deformation instability caused by anisotropy of hardening. To analyse the nature of the fragmentation, a model of a rigid-plastic crystal domain deformed by symmetric double slip in a plane-strain compression is considered. The basic reason for the deformation band existence is that a local decrease in number of active slip systems in the bands is energetically less costly than a homogeneous deformation by multislip. However, such model of the bands predicts their extreme orientation and their width tends to zero. This trend is modified by hardening caused by a build up of the band boundaries and by a dislocation bowing (Orowan) stress. The model provides an explanation of observed orientation of the bands, their width and the significant change in the structural morphology seen as the band reorientation occurs at large strains. The predictions are in a favourable agreement with the available observations.     

The development of spherulite morphology in polymers

Morphology of polyethylene spherulites has been investigated by the low-dose technique using transmission electron microscopy (TEM) in a scanning mode for dark field and microdiffraction. Specimens were prepared by solvent casting and subsequent recrystallization at different temperatures. The dark-field studies provide spatial information on the lamellar morphology. Two major types of spherulite morphology have been observed: At high temperatures (low crystallization rate) the dark fields show a preferred orientation of the lamellae along the 020 axis. At low temperatures the preferred orientation is 110. The microdiffraction patterns confirm the dark-field results and also show that for intermediate temperatures, regular alteration of regions with 020 and 110 growth planes is responsible for the ringed spherulite appearance. The twisted lamellae model cannot be excluded, but it is shown that it is not responsible for the regular changes in contrast. A model of dendritic growth of spherulite lamellae is used in which the plane of crystal growth is temperature dependent and, for intermediate temperatures, results in regular fluctuation in the mode of crystal growth, branching, and ringed spherulites appearance.     

Phase field investigation on the initial planarinstability with surface tension anisotropy during directional solidification of binary alloys

Phase field investigation reveals that the stability of the planar interface is related to the anisotropic intensity of surface tension and the misorientation of preferred crystallographic orientation with respect to the heat flow direction. The large anisotropic intensity may compete to determine the stability of the planar interface. The destabilizing effect or the stabilizing effect depends on the misorientation. Moreover, the interface morphology of initial instability is also affected by the surface tension anisotropy.     

Dislocation-based plasticity model and micro-beam Laue diffraction analysis of polycrystalline Ni foil: A forward prediction

A physically-based, rate and length-scale dependent strain gradient crystal plasticity framework was employed to simulate the polycrystalline plastic deformation at the microscopic level in a large-grained, commercially pure Ni sample. The latter was characterised in terms of the grain morphology and orientation (in the bulk) by micro-beam Laue diffraction experiments carried out on beamline B16 at Diamond Light Source. The corresponding finite element model was developed using a grain-based mesh with the specific grain orientation assignment appropriate for the sample considered. Sample stretching to 2% plastic strain was simulated, and a post-processor was developed to extract the information about the local lattice misorientation (curvature), enabling forward-prediction of the Laue diffraction patterns. The ‘streaking’ phenomenon of the Laue spots (anisotropic broadening of two-dimensional (2D) diffraction peaks observed on the 2D detector) was correctly captured by the simulation, as constructed by direct superposition of reflections from different integration points within the diffraction gauge volume. Good agreement was found between the images collected from experiments and simulation patterns at various positions in the sample.     

Grain boundaries in the refined solidification structure of undercooled Ni75Pd25

When a single-phase alloy solidifies in a low-undercooling range or above a critical undercooling, grain-refined structures are obtained. Taking Ni₇₅Pd₂₅ alloy as an example, the microscopic orientation of the refined grains was investigated by electron backscattered diffraction technology. It is revealed that the refined grains at low undercooling are completely randomly distributed. In the refined structure at high undercooling, certain grain boundaries with misorientation angles less than 5° can be observed, while most of the grain boundaries have large misorientation angles. The inverse pole figure indicates that the refined grains at high undercooling have a textured crystallographic orientation. The fact that twins exist in the refined structure at high undercooling and the dendritic substructure arms exhibit no misorientation supports such an argument that the grain refinement at high undercooling results from the recrystallization of the solidification dendrites.     

Accurate measurement of grain boundary misorientation by Large Angle Convergent Beam Electron Diffraction

A new method using Large Angle Convergent Beam Electron Diffraction (LACBED) patterns is proposed to measure accurately the grain boundary misorientation. The LACBED patterns which are obtained with a defocused convergent electron beam having a convergence semi-angle in the range 1 to 5^o contain very sharp deficiency lines. Due to the good quality of the LACBED patterns, these sharp deficiency lines can be used to measure with great accuracy the grain boundary misorientation. In addition, since the LACBED method is a defocus mode method, the patterns contain at the same time information on the reciprocal space (the deficiency lines typical of the crystal orientation of the two grains on each side of the grain boundary) and on the real space (the image of the grain boundary). We describe a method which allows the identification of the misorientation from these LACBED patterns. The main point to consider is the accuracy which is about 0.05^o. It is much better than the one obtained from other conventional methods used to measure this misorientation.     

Growth kinetics of Si-molecular beam epitaxy

Growth mode, surface morphology, crystal perfection and growth rate of siliconmolecular beam epitaxy films were observed as function of temperature (450°–950°C), silicon flux density (8×10¹⁴–8×10¹⁵cm²/s) and surface orientation (111, 110, 100). Within the varied parameters growth proceeds by the two-dimensional growth mode via the lateral motion of atomic steps originating from the slight misorientation of commercially available substrates (typically 0.25°). Single crystalline films with high lattice perfection and smooth surfaces result from this growth mode. The growth rate — linearly dependent on Si-flux density and independant of temperature and orientation — indicates a condensation coefficient near unity. An atomic step flow model on the basis of the Burton-Cabrera-Frank theory explains this behaviour by mobile adatoms with low activation energy of diffusion.