旋转对Cz法硅晶生长过程中热输运和熔体流动影响的数值模拟

建立了一个120 kg单晶炉的二维轴对称全局模型,分别对无旋转、加入晶体旋转、加入坩埚旋转、同时加入晶体旋转和坩埚旋转的四种工况展开了数值模拟研究.得到了晶体旋转及坩埚旋转对晶体生长过程的拉晶功率、炉内温度分布和熔体流动的影响;得到了不同晶体长度下拉晶炉内的温度分布以及熔体流动的变化规律.结果显示,加入晶体旋转对晶体生长过程的拉晶功率、温度分布和熔体流动的影响小于坩埚旋转的影响;随着晶体长度的增加,晶体旋转及坩埚旋转对温度分布和熔体流动的影响不断减小.因此在单晶炉设计和优化过程中应考虑整个晶体生长过程.     

空间高温氧化物晶体生长过程中流体效应的数字模拟研究

数字模拟方法可以模拟实际晶体生长过程,了解晶体生长参数的变化对晶体生长的影响.本文利用数字模拟的方法,在本实验室建立的空间二维实时观察装置中,对高温Li2B4O7熔液中生长KNbO3晶体的流体效应及温场进行了数字模拟研究,结果表明,在地面生长,熔液内部存在复杂的双涡流动模式,重力对熔液中的速度场和温场的分布产生强烈的作用,而在空间,当重力水平达到一定程度时,可以使熔液中的流动模式简单化,从而降低流动效应对传热、传质造成的不稳定性和不均匀性,有利于提高晶体生长的质量.同时通过对空间搭载实验与地面实验结果进行对比分析,与数字模拟分析的结果一致,随着重力水平的下降,熔液中的速度场,温场分布朝着稳态生长的方向发展,表面张力对流是形成均匀胞状晶体结构的主要因素.     

运用数值模拟技术改进VGF法生长GaAs晶体

在VGF法生长GaAs晶体的过程中固液界面凹向晶体,很容易在坩埚圆锥面处生长多晶.本文采用专业晶体生长模拟软件CrysVUn对实验温场进行了计算机模拟并提出改进方案,把底加热器取消并在坩埚底部加入氦气冷源,底部结构类似于热交换法系统.这样改变热场结构,得到凸向熔体的固液界面.     

提拉法晶体生长数值模拟研究进展

数值模拟方法是了解晶体生长过程中各种物理现象和问题的重要手段,可以为晶体生长工艺参数的设定、温场设计等提供参考.本文介绍了最近几十年来数值模拟技术对提拉法生长晶体过程中物理问题的研究进展,同时对晶体生长过程中界面形状、液流、速度场、温度场、各种输运过程以及工艺条件和参数对晶体生长的影响等的数值模拟进行了介绍.     

热交换器中氦气流量对生长蓝宝石温场影响的研究

采用热交换法生长蓝宝石晶体,通过数值模拟与实验研究了晶体生长过程中热交换器中氦气流量对温场的影响.结果表明:晶体生长过程中固液界面为近弧面;随氦气流量增大,晶体与熔体的温度下降,温度梯度增大;加热器功率缓慢上升.     

用数学模型计算生长大尺寸光学晶体加热系统结构第2部分-在Ф400mm CaF2晶体生长中计算辐射-传导热交换的方法和结果

大尺寸氟化物晶体的生长是基于对晶体炉热交换的实验研究和计算结果,在晶体生长过程的不同阶段解决了复杂结构生长容器的边界条件和温场的二维计算任务.我们在这里给出了晶体生长过程中温场设置和转变的具体数据.所有的计算都是根据晶体、熔体,容器材料的光学特性与光谱和温度的关系以及它们的热物理值与温度的关系做出的.这些结果包括了迄今有关氟化物晶体生长系统和过程的最精确的数据,可用于生长技术工艺的发展以及晶体生长炉和容器的设计.     

用数学模型计算生长大尺寸光学晶体加热系统结构 第2部分—在φ4 00mmCaF_2晶体生长中计算辐射-传导热交换的方法和结果(英文)

大尺寸氟化物晶体的生长是基于对晶体炉热交换的实验研究和计算结果 ,在晶体生长过程的不同阶段解决了复杂结构生长容器的边界条件和温场的二维计算任务。我们在这里给出了晶体生长过程中温场设置和转变的具体数据。所有的计算都是根据晶体、熔体 ,容器材料的光学特性与光谱和温度的关系以及它们的热物理值与温度的关系做出的。这些结果包括了迄今有关氟化物晶体生长系统和过程的最精确的数据 ,可用于生长技术工艺的发展以及晶体生长炉和容器的设计。     

甩数学模型计算生长大尺寸光学晶体加热系统结构第2部分-在φ400mm CaF2晶体生长中计算辐射-传导热交换的方法和结果

大尺寸氟化物晶体的生长是基于对晶体炉热交换的实验研究和计算结果，在晶体生长过程的不同阶段解决了复杂结构生长容器的边界条件和温场的二维计算任务。我们在这里给出了晶体生长过程中温场设置和转变的具体数据。所有的计算都是根据晶体、熔体，容器材料的光学特性与光谱和温度的关系以及它们的热物理值与温度的关系做出的。这些结果包括了迄今有关氟化物晶体生长系统和过程的最精确的数据，可用于生长技术工艺的发展以及晶体生长炉和容器的设计。     

氧化锆及钼金属热场对蓝宝石泡生法的影响

蓝宝石晶体以优越的综合性能被广泛用于军事及半导体衬底材料领域.泡生法是制造大尺寸蓝宝石晶体的主要方法,但其传统热场结构的低效率制约了晶体直径的增加.基于氧化锆陶瓷和钼金属材料设计了新型层状热场,并实验考察它们不同的内外组合形式对蓝宝石晶体生长过程中保温效率的影响.结果表明当热场结构以氧化锆陶瓷内置、钼金属外置进行组装时可有效降低电能损耗;基于新型热场蓝宝石晶体生产良率高达81;,表明所设计热场的合理性.     

高品质6英寸N型4 H-SiC单晶生长研究

PVT法生长SiC单晶生长腔的温场分布是影响晶体质量的重要因素.采用数值模拟研究了保温层和坩埚结构以及线圈位置对6英寸SiC晶体生长温场的影响,优化出了适合高品质6英寸SiC晶体生长温场分布,在此条件下生长无裂纹的6英寸N型4H-SiC晶体.用高分辨率X射线衍射、拉曼光谱和缺陷检测系统对所加工的SiC衬底片的质量进行了表征.测试结果表明,晶型为单一的4H-SiC,微管密度小于1 cm-2,电阻率范围为0.02～0.022Ω·cm,X射线摇摆曲线半高宽为21.6″.     

Science for the small and the tall,the young and the old

Public engagement becomes increasingly important for scientists. One reason is the demand of the taxpayer to know what her or his money is being spent on, and why. The other one is that in a world that increasingly relies on technology, student engagement even at a very young age becomes a target to assure the needed supply of well-educated and especially motivated scientists for the decades to come. And it falls on the older generation of current researchers to leave the comfort of their lab once in a while, to awaken the interest for science among the population. Many people may know that there is a ‘liquid crystal’ in their mobile (cell) phone display, but when prompted, no one really knows what that liquid crystal actually is, let alone how the display they use many times every day, actually works in principle. It is part of our job to change this. In this contribution Valentina Domenici and Ingo Dierking would like to report on two recent Science Festival events in which they took part, one held in Genoa, Italy, and the other in Manchester, UK.     

On the entropy difference between the vitreous and the crystalline state

The paper deals with the entropy difference between frozen-in phases and their equilibrium counterparts. First, the nature of data compiled in thermochemical data collections are briefly reviewed, comprising data for non-equilibrium phases. Then, experimental evidence from earlier literature is compiled showing that the conventional entropy of a frozen-in phase at zero Kelvin assumes a non-zero residual value S(0). Based on calorimetric data from multiple sources, the same evidence is elaborated for diopside glass, yielding S_glass(0) = 24.8 ± 3 J/(mol K), a value reproducing a result publishes earlier. The zero Kelvin enthalpy of this glass is H_glass(0) = 81±8 kJ/mol. For S_glass(0), a structural interpretation in terms of silicate chain mixing is proposed, yielding a lower threshold for S_glass(0). From the point of view of statistical mechanics, non-zero residual entropies of frozen-in phases can be derived from ensemble averages, however, not from time averages.     

Scaling of the local dynamics and the intermolecular potential

The experimental fact that relaxation times, τ, of supercooled liquids and polymers are uniquely defined by the quantity TV^γ, where T is temperature, V specific volume, and γ a material constant, leads to a number of interpretations and predictions concerning the dynamics of vitrification. Herein we examine means to determine the scaling exponent γ apart from the usual superpositioning of relaxation data. If the intermolecular potential can be approximated by an inverse power law, as implied by the TV^γ scaling, various equations are derived relating γ to the Grüneisen parameter and to a common expression for the pressure derivative of the glass temperature. In addition, without assumptions, γ can be obtained directly from pressure-volume-temperature data. These methods for determining γ from molecular or thermodynamic properties are useful because they enable the P- and V-dependences of τ to be obtained, and thereby various analyses of the dynamics to be explored, without the need to carry out relaxation measurements beyond ambient pressure.     

Thermodynamic Properties of the Amorphous and Crystalline Modifications of Carbon and the Metastable Synthesis of Diamond

The temperature dependencies of the thermodynamic properties of the little known (or even hypothetical) undercooled carbon melt and of the glasses that could be obtained from it at appropriate cooling rates are constructed. This is done using both a general thermodynamic formalism to estimate equilibrium properties of undercooled glass‐forming melts and the expected analogy in properties of Fourth Group Elements. A comparison of the hypothetical carbon glasses with amorphous materials, obtained by the pyrolisis of organic resins, usually called vitreous (or glassy) carbon, is made. It turns out that from a thermodynamic point of view existing vitreous carbon materials, although characterized by an amorphous, frozen‐ in structure, differ significantly from the carbon glasses, which could be obtained by a splat‐ cool‐quench of the carbon melt. It is shown also that the hypothetical carbon glasses should have at any temperature a thermodynamic potential, significantly higher than that of diamond. Thus they could be used as a source of constant supersaturation in metastable diamond synthesis. Existing amorphous carbon materials, although showing considerably lower thermodynamic potentials than the hypothetical carbon glasses, could also be used as sources of constant supersaturation in a process of isothermal diamond synthesis if their thermodynamic potential is additionally increased (e.g. by mechano‐ chemical treatment or by dispersion into nano‐size scale). Theoretical estimates made in terms of Ostwald's Rule of Stages indicate that in processes of metastable isothermal diamond synthesis additional kinetic factors (e.g. influencing the formation of sp³ ‐ carbon structures in the ambient phase) and the introduction of active substrates (e.g. diamond powder) are to be of significance in the realization of this thermodynamic possibility.     

From the Editorial Board and Compilers

Crystallography Reports -     

Non-Debye relaxation and the glass transition

A review of some long-standing problems, as well as some new theoretical results regarding non-Debye relaxation and the glass transition is given. The question of whether a phase transition below (or above) the glass transition temperature, T_g, exists is considered. The result that the glass transition temperature and jumps in the dynamic heat capacity and volume expansion coefficient can be calculated if the relevant frequency-dependent linear response functions are known makes the question of the origin of non-Debye relaxation even more important. In effective medium theories, certainly valid at high temperatures, non-Debye relaxation is apparently due to dynamic effects of interactions. At lower temperatures, energy disorder is larger compared with kT, and percolation-based theories may be more appropriate. The question as to the actual magnitude of disorder in energies cannot be conclusively resolved at this time. Certainly, it has been shown that systems exist in which non-Debye relaxation is due exclusively to disorder but, in many systems, an important component of the energy disorder is a manifestation of the influence of topological disorder on interactions. Thus, in these systems, an increase in the magnitude of dynamic interactions relative to kT accompanies the increase in the disorder. The question as to whether universal properties imply universality in the mechanism of non-Debye relaxation is explored in some depth. The present article reaches the tentative conclusion that the relative importance of ‘disorder’ and ‘interactions’ may be dependent on the type of glass considered, and possibly even on specific systems. Certainly, the relative importance of dynamic interaction effects increases as the frequency of an applied ‘force’ is reduced. If their respective influences ‘crossover’ in importance at some finite frequency, ω^*, the relevant question is whether ω^* is above, at, or below the relaxation peak frequency, ω^*. If universality exists, it relates to the role of disorder, but such a conclusion would require that ω^* ≤ _c always, the generality of which has not been established.     

On the modeling of crystal structures and the growth of crystals

It is demonstrated that the universal laws of system organization govern the growth of crystals and the construction of models of crystal structures. It is established that there is an interrelation between the growth of crystals of chemical compounds and the modeling of their crystal structures.