界面能各向异性对定向凝固枝晶生长的影响

采用元胞自动机 (cellular automaton, CA) 模型研究了界面能各向异性对二维定向凝固枝晶生长的影响. 模拟结果显示当晶体的择优生长方向与热流方向一致时, 随着界面能各向异性强度的增大, 凝固组织形态由弱界面能各向异性时的海藻晶转变为强界面能各向异性时的树枝晶. 同时, 界面能各向异性强度会影响稳态枝晶尖端状态的选择, 界面能各向异性越强, 定向凝固稳态枝晶尖端半径越小, 尖端界面前沿的液相浓度和过冷度越小. 稳态枝晶生长的尖端状态选择参数与界面能各向异性强度也存在标度律的指数关系, 而枝晶一次间距则受界面能各向异性强度影响较弱. 当晶体的择优生长方向与热流方向呈-40°夹角时随着界面能各向异性强度的增大, 凝固组织形态由海藻晶逐渐转变为退化枝晶, 后又逐渐转变为倾斜枝晶. 关键词： 元胞自动机 枝晶 界面能各向异性     

相场模型模拟液固界面各向异性作用下自由枝晶生长

采用自适应有限元方法求解相场模型,分别对界面能各向异性和界面动力学各向异性条件下自由枝晶生长过程进行了模拟.计算表明两种各向异性均显著影响枝晶的生长,随着各向异性的增大枝晶尖端生长速度增大,尖端半径降低. 两种各向异性对自由枝晶生长有着不同形式的影响,在界面能各向异性条件下,枝晶生长稳定性系数与各向异性系数成幂函数关系;而在动力学各向异性条件下,稳定性系数与各向异性系数成线性关系. 关键词： 界面能各向异性 动力学各向异性 自由枝晶生长 相场模型     

三维枝晶生长的相场法数值模拟研究

基于薄界面限制、耦合界面能各向异性的相场模型,采用动态计算区域的加速算法,对纯物质的三维枝晶生长进行了定量模拟,真实再现了枝晶的生长过程.对枝晶尖端进行了剖切分析,表明主枝截面上各向异性没有主枝方向各向异性明显;对枝晶尖端生长速度、尖端半径、Peclet数及临界稳定性参数σ^*进行模拟计算,并与同条件下报道值进行了对比分析,两者符合良好,并得到了与结晶理论相一致的枝晶生长规律,证实了相场方法模拟三维空间枝晶生长可行有效. 关键词： 相场方法 枝晶生长 微观组织 三维数值模拟     

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     

过冷熔体中枝晶生长的相场法数值模拟

利用相场法模拟了过冷纯金属熔体中的枝晶生长过程,研究了各向导性、界面动力学、热扩散和界面能对枝晶生长的影响.结果表明,热噪声可以促发侧向分支的形成,但不影响枝晶尖端的稳态行为;随着各向异性的增加,枝晶尖端生长速度增加,尖端半径减小;当界面动力学系数减小及在界面动力学系数小于1的条件下热扩散系数减小时,枝晶尖端生长速度随之减小,而尖端半径相应增大;界面能趋于增大枝晶尺度并保持界面在扰动下的稳定,界面能越大,形成侧向分支的趋势越小 关键词： 过冷 枝晶生长 相场法 数值模拟     

三维溶质枝晶生长数值模拟

建立了在低Péclet数条件下三维溶质枝晶生长的数值模拟模型.该模型采用Zhu和Stefanescu 提出的溶质平衡方法,即根据固/液界面的平衡浓度和实际浓度之差计算固/液界面演化的驱动力.界面的平衡浓度由界面温度和曲率所确定,实际浓度通过采用有限差分法对溶质扩散控制方程进行数值求解而获得.该方法能够合理定量地描述枝晶从初始的非稳态到稳态的生长过程,并且具有较高的计算效率.为了描述具有不同晶体学取向的三维枝晶生长,提出了一种权值平均曲率算法用于计算固/液界面的曲率,在权值平均曲率的算法中耦合了界面能各向异性的因素.该算法简单易实现,并易于从二维推广到三维系统.为了对模型进行验证,将模拟的枝晶尖端稳态生长数据和理论模型的预测结果进行了比较.结果表明,模拟的Al-2wt%Cu合金枝晶尖端稳态生长速率和半径随过冷度的变化接近于Lipton-Glicksman-Kurz解析模型的预测结果.模拟分析了稳态枝晶尖端的形貌,发现三维枝晶尖端是非轴对称的,以四次对称的方式偏离旋转抛物面.最后,应用所建立的模型模拟出具有发达分枝和不同晶体学取向的三维等轴多枝晶生长形貌. 关键词： 微观组织模拟 溶质枝晶生长 权值平均曲率 三维     

浓度相关的扩散系数对定向凝固枝晶生长的影响

采用定量相场模型模拟了定向凝固过程中浓度相关的扩散系数对枝晶生长的影响.模型中,通过在液相溶质扩散方程中耦合浓度相关的扩散系数实现了浓度依赖的扩散过程.一系列模拟结果证实了浓度相关的扩散过程对枝晶定向生长具有显著的影响.结果表明:溶质扩散系数对溶质浓度耦合强度的增加会增强枝晶间的溶质扩散对尖端排出的溶质原子横向扩散的抑制作用,造成枝晶尖端固-液界面处的溶质富集程度增加,从而增加尖端过冷度;液相中扩散系数的改变对枝晶的尖端半径影响较小,模拟结果与理论模型计算结果较好吻合;液相中溶质扩散系数对溶质浓度依赖性的增加会使侧向分枝的振幅逐渐减小;在对枝晶列的研究中发现,与溶质浓度相关的扩散系数会增加枝晶列的一次间距,降低稳态枝晶的尖端位置.因此,在浓质分配系数严重偏离1的体系中,对现有模型的定量实验检验应考虑浓度相关的扩散对尖端过冷度的影响.     

基于MeshTV界面重构算法的二元合金自由枝晶生长元胞自动机模型

本文基于MeshTV界面重构算法, 发展了二元合金凝固自由枝晶生长的元胞自动机 (cellular automaton, CA) 模型. 通过采用MeshTV界面重构算法, 在细化的界面元胞内重构出了固液界面的位置. 在此基础上, 发展了一种同时适合描述纯物质与合金凝固界面生长的动力学模型. 与非界面重构的CA模型相比, 本文所发展的模型可以在较大的网格尺寸下实现模型的收敛, 同时网格各向异性不明显, 且能够反映界面能各向异性参数ε 对自由枝晶生长的影响. 在ε =0.02时, 通过与描述自由枝晶生长的LGK理论模型相比较, 发现计算的枝晶尖端速度与LGK理论模型的预测符合较好, 而计算的枝晶尖端半径比LGK理论预测值大于约20%.     

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     

元胞自动机方法模拟枝晶生长

为了能够准确反映具有明显界面的枝晶生长过程，利用元胞自动机方法模拟了凝固过程中固液两相具有不同热物理性质的枝晶生长.在模拟过程中发现，凝固过程中溶质易于富集在枝晶臂之间，同时随着凝固时间的延长，界面前沿的溶质浓度梯度和温度梯度逐渐下降.利用模拟所得的枝晶尖端半径与理论计算的相比较，发现随着枝晶尖端速度的增加，枝晶尖端半径逐渐下降，模拟与理论结果符合较好，偏差小于1μm. 关键词： 枝晶生长 凝固 偏析 模拟     

Ba0.5Sr0.5TiO3有序构型的第一性原理研究

采用第一性原理计算了Ba_0.5Sr_0.5TiO₃三种有序构型的晶格结构和对应的电子结构,晶格结构的详细分析结果表明BST{100}有序构型为四方相,Ti-O八面体中Ti原子和Ba-Sr平面上的O原子沿[100]方向分别偏心位移0.040 Å和0.065 Å,八面体畸变导致反平行自发极化出现,构型处于反铁电态. BST{110}构型也是四方相,并且(110)和(1 关键词： 钛酸锶钡 第一性原理 有序结构 铁电性     

Equilibrium shape of nickel crystal

The equilibrium shape of pure nickel and the effect of carbon on changes in the equilibrium shape at 1200°C were investigated. A statistical observation on the size-dependent, time-dependent and carbon-induced morphological evolution of crystallites suggested that the equilibrium crystal shape (ECS) of pure nickel is a polyhedron consisting of {111}, {100}, {110} and {210} surfaces. However, crystals with an extensive proportion of {320} surfaces were also frequently observed. The appearance of {320} surfaces was interpreted as kinetically stabilized metastable surfaces, which survived during the thermal equilibrating process, possibly due to a high nucleation energy barrier for their removal. On the other hand, the ECS of pure nickel was observed to change dramatically into a spherical shape with facets of {111}, {100}, {110} and {210} without exception under a carburized atmosphere, which indicates that carbon not only facilitates surface diffusion by which energetically more stable surfaces can be easily developed but also decreases the surface energy anisotropy. Together with X-ray photoelectron spectroscopy studies, it was proposed that the carbon-induced changes in the ECS are possibly due to a solid solution effect, which could lead to a reduction in the binding energy among atoms in the bulk as well as on the surfaces.     

不同晶面银纳米晶高温熔化的各向异性

采用嵌入原子势, 使用分子动力学方法, 模拟研究了银纳米晶高温弛豫过程中的热稳定性和熔化机制, 并引入均方位移和稳定寿命来分析它的结构和形状的演化过程. 结果表明: 对于沿相互垂直{110}, {211}和{111}面切割形成的近正方体截面纳米晶, 高温弛豫熔化存在明显的各向异性行为; (112) 面热稳定性最低, 最易熔化, 其次是(110) 面, 热稳定性最高的是(111) 面, 最难熔化; 三个不同晶面的最外层和次外层原子的稳定寿命极短, 且三个不同晶面之间相差很小, 没有明显差异; 对于具有相同晶面指数的晶面, 第三层及其以内的稳定寿命较长, 且依次微量增长, 但不同晶面第三层及其以内的寿命相差明显.     

Growth and desorption of indium epitaxial layers investigated by high field microscopy

Growth of indium single crystals on tungsten field emission tips was carried out by deposition of indium from vapour in ultra high vacuum, using substrate temperatures in the range of 293–420 K. Two different tungsten tips were used as the substrate: a perfect W single crystal in one case and a bi-crystal with a distinct grain boundary in the other. No influence of the grain boundary on the epitaxial growth was found. Two orientation relationships were observed mostly: {111}In ∥ {110}W with 〈110〉In ∥ 〈111〉W and {111}In ∥ {100}W with 〈110〉In ∥ 〈110〉W. In the first case the growth was initiated by the indium nucleus created on the ledges of the {110}W plane. A field strength of 0.9 V/Å was found for the evaporation field of indium. The field strength of the desorption of In-W interfacial layer atoms was found to be 4.4–5.2 V/Å. A mechanism of the growth of indium crystals has been proposed.     

Research of the behaviour of O chemisorption on the (110) surface of Rhx--Pt1－x alloy

An atomic group model of the disordered binary alloy Rhx-Pt1-x has been constructed to investigate surface segregation. According to the model, we have calculated the electronic structure of the Rhx-Pt1-x alloy surface by using the recursion method when O atoms are adsorbed on the Rhx-Pt1-x （110） surface under the condition of coverage 0.5. The calculation results indicate that the chemical adsorption of O changes greatly the density of states near the Fermi level, and the surface segregation exhibits a reversal behaviour. In addition, when x 〈 0.3, the surface on which O is adsorbed displays the property of Pt; whereas when x 〉 0.3 it displays the property of Rh.     

The topography of nickel crystals during the reaction towards Ni(CO)4; A field ion microscope study

The structural aspect of the formation of Ni(CO)₄ by the reaction of CO with solid nickel has been studied. The nickel initial state was a nearly hemispherical single crystal as prepared by field evaporation of a nickel field emitter tip. Field-free reaction of CO with the clean nickel surface took place at pressures up to 2 mbar, reaction times up to 45 h, and at a temperature of 373 K, which as a result from work by others was found optimum for highest rates of Ni(CO)₄ formation. Neon field ion imaging at 80 K after reaction with CO showed the crystal always in an intermediate state, which had the features: (1) Areas of {;111} were increased; (2) at half angles between a central (111) and peripherical {111} planes there were {110} planes flanked by {210}, and {100} flanked by {511}, respectively; (3) with the exception of the planes mentioned in feature (2), the remaining surface area was more than mono-atomically stepped. From these results and in accordance with the theory of crystal growth (Kossel, Stranski) and the theory of crystal dissolution (Lacmann, Franke, Heimann) a pure octahedron is expected to be the final state of the crystal. This implies that nickel atoms removed by the reaction are most frequently taken from 〈110〉 atom chains of the {111} planes.     

Orientation dependence of structural transition in fcc Al driven under uniaxial compression by atomistic simulations

By molecular dynamics simulations employing an embedded atom method potential,we have investigated structural transformations in single crystal Al caused by uniaxial strain loading along the [001],[011] and [111] directions. We find that the structural transition is strongly dependent on the crystal orientations. The entire structure phase transition only occurs when loading along the [001] direction,and the increased amplitude of temperature for [001] loading is evidently lower than that for other orientations. The morphology evolutions of the structural transition for [011] and [111] loadings are analysed in detail. The results indicate that only 20% of atoms transit to the hcp phase for [011] and [111] loadings,and the appearance of the hcp phase is due to the partial dislocation moving forward on {111} fcc family. For [011] loading,the hcp phase grows to form laminar morphology in four planes,which belong to the {111} fcc family; while for [111] loading,the hcp phase grows into a laminar structure in three planes,which belong to the {111} fcc family except for the (111) plane. In addition,the phase transition is evaluated by using the radial distribution functions.     

Studying the effect of hydrogen on diamond growth by adding C10H10Fe under high pressures and high temperatures

In this paper, hydrogen-doped industrial diamonds and gem diamonds were synthesized in the Fe–Ni–C system with C₁₀H₁₀Fe additive, high pressures and high temperatures range of 5.2–6.2?GPa and 1250–1460°C. Experimental results indicate similar effect of hydrogen on these two types of diamonds: with the increasing content of C₁₀H₁₀Fe added in diamond growth environment, temperature is a crucial factor that sensitively affects the hydrogen-doped diamond crystallization. The temperature region for high-quality diamond growth becomes higher and the morphology of diamond crystal changes from cube-octahedral to octahedral. The defects on the {100} surfaces of diamond are more than those on the {111} surfaces. Fourier transform infrared spectroscopy (FTIR) results indicate that the hydrogen atoms enter into the diamond crystal lattice from {100} faces more easily. Most interestingly, under low temperature, nitrogen atoms can also easily enter into the diamond crystal lattice from {100} faces cooperated with hydrogen atoms.     

30-5000eV的电子被若干分子散射的总截面计算的一种修正势方法

利用可加性规则，使用Hartree-Fock波函数，采用由束缚原子概念修正过的复光学势，在30~5000eV这一较大的能域内对电子被N2、NO、NO2、CH4、CF4、CF3H、C2H2及C2H4散射的总截面进行了计算。束缚原子不同于自由原子之处，是束缚原子概念考虑了不同分子中的不同的电子云重叠情况，并根据电子云的重叠情况对复光学势进行修正。文中，将定量的计算结果与实验结果及其它理论计算结果进行了比较，结果显示出在30~5000eV内，计算结果与实验结果及其它理论计算结果间有较好的一致性。同时结果也表明，在较低的能量下，尤其是当入射电子的能量低于500eV时，利用被束缚原子概念修正过的复光学势进行计算得到的结果，要比利用未被束缚原子概念修正的复光学势计算得到的结果更接近于实验值。因此，在复光学势中考虑电子云的重叠效应可改善电子被分子散射的总截面的计算精度。     

Low energy ion impact phenomena on single crystal surfaces

The dynamics of a solid bombarded by a 600 eV Ar⁺ ion have been studied classically by computer simulation. The model uses a crystallite of about 250 atoms described by pair potentials derived from elastic constants and which reproduce the surface binding energy of the solid. The relative calculated yield of secondary atom emission from the three low index faces of Cu follow the previously determined experimental order (111) > (100) > (110). We find major differences in the sputtering mechanisms for these faces. On (110), the impacted atom is ejected most frequently, while on (111) and (100) it almost never leaves the solid. We report the energy distribution of the sputtered particles for each face. The simulation successfully predicts the shape of the curve including the low energy maximum which is observed experimentally near 2 eV. In addition our model shows that many low energy atoms attempt to leave the crystal but are subsequently trapped to the solid at large distances from their original sites. This mechanism of radiation enhanced diffusion inevitably occurs in conjunction with sputtering or any other heavy secondary particle emission or scattering process.