Journal of Crystal Growth最新文献_第7页

Enhanced IR transmittance of CZT substrates: Surface processing and Cd-saturated annealing 提高CZT衬底的红外透射率：表面处理和饱和镉退火

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-01 DOI: 10.1016/j.jcrysgro.2025.128395

Shangshu Li , Xiaolu Xiong , Chao Xu , Changhe Zhou

The IR transmission behavior of Cd_1-_xZn_xTe (CZT) slices can provide useful information about inclusion/precipitate feature, stoichiometry and free carriers. High infrared (IR) transmittance is essential for the application of CZT in infrared focal plane arrays (IRFPA). The IR transmittance features of the CZT slices with different surface states are analyzed, and the indicator T₆₂₅ is used to assess whether the slices should be annealed or not. The preprocessed CZT slices with rough surfaces and T₆₂₅ < 45 % are annealed under Cd-saturated atmosphere, and results demonstrate that IR transmittance improvement is insignificant either by increasing annealing time or temperature. Furthermore, the (111) Cd and (111) Te surfaces are respectively ground (to obtain smooth surfaces) and annealed. The result shows the IR transmittance improvement of slices ground on (111) Cd surface is more obvious compared with slices ground on (111) Te surface. Density functional theory (DFT) calculations were also employed to investigate the reaction mechanism between molecular oxygen and CdTe, and the theoretical calculation results indicate that (111) Te surface is more easily oxidized than (111) Cd surface. The experimental and theoretical results demonstrate the presence of oxidation layer can account for the ineffective IR transmittance improvement. Additionally, a cost-effective CZT substrate processing is proposed in this study.

Cd1-xZnxTe （CZT）薄片的红外透射行为可以提供有关包裹/沉淀特征、化学计量学和自由载流子的有用信息。高红外透过率是CZT在红外焦平面阵列（IRFPA）中应用的必要条件。分析了不同表面状态CZT薄片的红外透射率特征，并利用T625指标评价了薄片是否需要退火。对表面粗糙、T625 <； 45%的经预处理的CZT薄片在饱和镉气氛下进行退火，结果表明，增加退火时间和温度对其红外透射率的提高都不显著。此外，（111）Cd和（111）Te表面分别进行研磨（以获得光滑表面）和退火。结果表明，（111）Cd表面的薄片比（111）Te表面的薄片红外透过率提高更明显。采用密度泛函理论（DFT）研究了分子氧与CdTe的反应机理，理论计算结果表明（111）Te表面比（111）Cd表面更容易被氧化。实验和理论结果表明，氧化层的存在是导致红外透过率提高效果不明显的原因。此外，本研究还提出了一种具有成本效益的CZT衬底加工方法。

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引用次数: 0

Growth and structure of La-doped Sr3Fe2O7 thin films on SrTiO3(001) by pulsed laser deposition 脉冲激光沉积SrTiO3（001）上la掺杂Sr3Fe2O7薄膜的生长与结构

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-01 DOI: 10.1016/j.jcrysgro.2025.128396

Jiaxin Li , Xunqing Yin , Mengjia Wang , Saiqun Ma , Bo Zhang , Sheng Huang , Feng Liu , Pengfei Jiao , Guohua Wang , Dong Qian

Growth of Ruddlesden-Popper phase La_xSr_yFe₂O₇_-_δ single crystalline thin films on SrTiO₃(001) was carried out using pulsed laser deposition (PLD) and investigated by in situ reflection high-energy electron diffraction (RHEED), ex situ X-ray diffraction (XRD) and transmission electron microscope (TEM). The results show that the films can grow epitaxially in a two-dimensional mode at 850℃, with a surface roughness of ∼ 0.1 nm for 30-nm thick films. The film composition was determined to be La_0.83Sr_1.95Fe₂O₇_-_δ by energy dispersive x-ray spectroscopy (EDS) mapping. Electrical transport measurements revealed that the La_0.83Sr_1.95Fe₂O₇_-_δ/STO(001) film has an activation energy of ∼ 0.16 eV. Additionally, freestanding 40-nm La_0.83Sr_1.95Fe₂O₇_-_δ/1.2-nm STO films were obtained using Sr₃Al₂O₆ as a sacrificial layer. PACS: 68.37.-d, 68.55.-a, 81.15.Fg.

采用脉冲激光沉积（PLD）技术在SrTiO3（001）上生长Ruddlesden-Popper相LaxSryFe2O7-δ单晶薄膜，并采用原位反射高能电子衍射（RHEED）、非原位x射线衍射（XRD）和透射电子显微镜（TEM）对其进行了研究。结果表明，在850℃下，薄膜可以在二维模式下外延生长，对于30 nm厚的薄膜，表面粗糙度为~ 0.1 nm。通过能谱分析（EDS）确定薄膜成分为La0.83Sr1.95Fe2O7-δ。电输运测量表明，La0.83Sr1.95Fe2O7-δ/STO（001）薄膜具有约0.16 eV的活化能。此外，以Sr3Al2O6为牺牲层，制备了40 nm La0.83Sr1.95Fe2O7-δ/1.2 nm STO薄膜。pac: 68.37。68.55 - d,。——81.15.Fg。

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引用次数: 0

Crystallization behavior of lithium carbonate during controlled addition of reactants: Transmitted laser-light intensity measurements 可控添加反应物过程中碳酸锂的结晶行为：透射激光强度测量

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-10-30 DOI: 10.1016/j.jcrysgro.2025.128378

Keshra Sangwal , Ewa Mielniczek-Brzóska , Wiesław Z. Polak

Crystallization behavior of Li₂CO₃ in aqueous LiCl solution of a constant concentration c_A by feeding aqueous Na₂CO₃ solution of predefined concentration c_B at controlled constant rate R_B by in situ measurements of laser-beam intensity I transmitted through the solution is investigated at 30 °C using an indigenously designed experimental arrangement. It was observed that: (1) the normalized transmitted light intensity I_n of 3.20 mol/L LiCl solution with the time t of feeding 1.037 mol/L Na₂CO₃ solution at different rates R_B decreases up to feeding time t_m, followed by subsequent decrease in I_n beyond t_m with increasing t without feeding Na₂CO₃ solution, and (2) the decrease in the intensity I_n with the feeding duration t of Na₂CO₃ solution at different R_B initially up to t_m is slow, but later even without feeding the Na₂CO₃ solution, after following a convex curvature down to I_n equal to about 0.7, the intensity decreases with increasing time t and finally approaches zero. The experimental results are discussed from consideration of creation of supersaturation lnS_m for the occurrence of three-dimensional (3D) nucleation using chemical reactions and subsequent evolution of crystallized mass m of Li₂CO₃ with time t following Avrami-type dependence. It was found that the feeding rate R_B of Na₂CO₃ solution to LiCl solution determines the rate of creation of a particular mass of Li₂CO₃ solute corresponding to the maximum supersaturation lnS_m for the occurrence of 3D nucleation and the subsequent crystallization of Li₂CO₃ solute due to lnS_m.

采用自主设计的实验装置，在30°C条件下，通过原位测量通过溶液的激光束强度I，研究了在恒定cA浓度的LiCl水溶液中，以可控恒定速率RB注入预定义浓度cB的Na2CO3水溶液，Li2CO3的结晶行为。有人指出：(1) 3.20 mol/L LiCl溶液以不同速率加料1.037 mol/L Na2CO3溶液时，归一化透射光强In随加料时间t的增大而减小，直至加料时间tm，在不加料Na2CO3溶液的情况下，In随后随加料时间t的增大而减小，直至超过tm；(2)不同RB下Na2CO3溶液的加料时间t减小的速度较慢，直至tm。沿凸曲率减小到In约等于0.7后，强度随时间t的增加而减小，最后趋于零。从化学反应产生三维成核的过饱和lnSm和Li2CO3结晶质量m随时间t的演变（遵循avrami型依赖关系）两个方面讨论了实验结果。研究发现，Na2CO3溶液对LiCl溶液的进料速率RB决定了特定质量的Li2CO3溶质的生成速率，对应于最大过饱和lnSm， lnSm导致Li2CO3溶质三维成核的发生以及随后的Li2CO3溶质结晶。

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引用次数: 0

Theoretical study of the Al and Pd nanowires on Cu(100) stepped surfaces: the role of atomistic mechanisms Cu（100）阶梯表面Al和Pd纳米线的理论研究：原子机制的作用

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-10-30 DOI: 10.1016/j.jcrysgro.2025.128388

Sonia Blel

In this paper we explore the growth mechanisms of Al and Pd NWs on Cu(100) substrate with a kinetic Monte Carlo simulations (KMC) model including the Ehrlich-Schwoebel (ES) barrier and inverse (iES) at the step-edges for the first time. For Al NWs, our simulations show that increase of the deposition flux leads to considerable reduction of the quality of NWs and to weaker dependence of the filling ratio on the growth temperature T. The dependences of the filling ratio on the temperature T, the deposition flux F and terrace width L are discussed in detail. This filling ratio depends not only on three parameters (T, F, L), but also on the energetic barrier (

E_{ES}

).The high quality of NWs can be obtained for growth temperature estimated to 450 K (F = 0.001 ML/s), 525 K (F = 0.05 ML/s), 550 K (F = 0.05 ML/s, 1 ML/s) for each flux and at low terrace width and ES barrier. However, for Pd NWs, we have focused on the effect of the energetic barriers (ES barrier and iES barrier) on the quality of NWs, which have been used as adjustable parameter in our model. Our simulations results show that these NWs are formed at the lower step-edge of surface. We discussed how the magnitude of these barriers affects the filling rate and the uniformity of NWs. We also assessed the effect of the terrace width on the quality of NWs. The maximum filling ratio of NWs can be obtained for a terrace width

L \leq 10 a

and at higher temperatures

T \geq 300 K

.

本文首次采用动力学蒙特卡罗模拟（KMC）模型，研究了Al和Pd NWs在Cu（100）衬底上的生长机理，其中包括台阶边缘的Ehrlich-Schwoebel势垒和逆势垒。对Al - NWs的模拟结果表明，随着沉积通量的增加，NWs的质量明显降低，充填率对生长温度T的依赖性减弱，并详细讨论了充填率对温度T、沉积通量F和阶地宽度L的依赖性。这种填充率不仅取决于三个参数（T、F、L），还取决于能垒（EES）。在低阶地宽度和ES屏障条件下，每个通量的生长温度分别为450 K （F = 0.001 ML/s）、525 K （F = 0.05 ML/s）、550 K (F = 0.05 ML/s、1 ML/s)，可获得高质量的NWs。然而，对于Pd - NWs，我们关注的是能量势垒（ES势垒和iES势垒）对NWs质量的影响，并将其作为模型中的可调参数。模拟结果表明，这些NWs主要形成于地表的下台阶边缘。我们讨论了这些障碍的大小如何影响NWs的填充率和均匀性。我们还评估了梯田宽度对西北湿地质量的影响。当梯田宽度L≤10a，较高温度T≥300K时，NWs填充比最大。

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引用次数: 0

Growth, luminescence and photoelectrical properties of Cs1−xLixPbCl3 (0 ≤ x < 1) single crystals Cs1−xLixPbCl3（0≤x < 1）单晶的生长、发光及光电性能

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-10-30 DOI: 10.1016/j.jcrysgro.2025.128392

Zhou Xu, Lu Qian, Shufan Wu, Qin Wang, Qintao Hu, Shangke Pan, Jianguo Pan

Single crystals of all-inorganic halide perovskites CsPbX₃ (X = I^-, Br^-, and Cl^-) possess excellent optoelectronic properties and are considered as promising candidates for the next-generation photodetector materials. Much research has devoted to the growth, scintillation and photoelectrical properties of pure CsPbCl₃ crystal. In this study, we successfully grew a series of Li⁺ doping CsPbCl₃ crystals using the Vertical Bridgman method. The crystal structure, luminescence and photoelectrical properties of Cs_1−xLi_xPbCl₃ single crystals were systematically investigated. The experimental results reveal that increasing the Li⁺ doping concentration leads to a blue shift in the emission peak in X-ray induced luminescence spectra. The maximum emission intensity, approximately 17 times higher than that of pure CsPbCl₃, was achieved with 3 % Li⁺ doping, accompanied by a photoluminescence decay time of 0.29 ns. Additionally, the resistivity increased from 4.34 × 10⁷ Ω·cm in CsPbCl₃ to 7.68 × 10⁷ Ω·cm in Cs_0.99Li_0.01PbCl₃, while the carrier mobility improved from 19.20 cm²·V⁻¹ s⁻¹ to 22.72 cm²·V⁻¹ s⁻¹, indicating enhanced electrical properties. This study presents a feasible approach for investigating the luminescence properties of CsPbCl₃ crystals and their potential application in ultraviolet detection.

全无机卤化物钙钛矿CsPbX3 （X = I-， Br-和Cl-）单晶具有优异的光电性能，被认为是下一代光电探测器材料的有希望的候选者。对纯CsPbCl3晶体的生长、闪烁和光电特性进行了大量的研究。在这项研究中，我们成功地使用垂直布里奇曼方法生长了一系列Li+掺杂的CsPbCl3晶体。系统地研究了Cs1−xLixPbCl3单晶的晶体结构、发光和光电性能。实验结果表明，随着Li+掺杂浓度的增加，x射线诱导发光光谱的发射峰出现蓝移。当Li+含量为3%时，CsPbCl3的最大发光强度约为纯CsPbCl3的17倍，光致发光衰减时间为0.29 ns。此外，CsPbCl3的电阻率从4.34 × 107 Ω·cm增加到Cs0.99Li0.01PbCl3的7.68 × 107 Ω·cm，载流子迁移率从19.20 cm2·V−1 s−1提高到22.72 cm2·V−1 s−1，电学性能得到增强。本研究为研究CsPbCl3晶体的发光特性及其在紫外检测中的潜在应用提供了一种可行的方法。

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引用次数: 0

Peculiarities of Ca3YYb(BO3)4 single crystal growth and its characterization Ca3YYb(BO3)4单晶生长特性及其表征

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-10-30 DOI: 10.1016/j.jcrysgro.2025.128391

V.N. Baumer , J.Z. Domagala , M.B. Kosmyna , W. Paszkowicz , A.N. Shaposhnyk , A.N. Shekhovtsov

Solid-solution formation and their melting in the Ca₃Y₂(BO₃)₄ − Ca₃Yb₂(BO₃)₄ system were studied. Powder X-ray diffraction confirmed continuous, congruently melting solid solutions for x ≤ 1.6. A Ca₃YYb(BO₃)₄ single crystal grown by the Czochralski method partially decomposed upon cooling in the 600‑900 C range with the formation of the oxyborate phase CaY_1-xYb_x(BO₃)O. This effect is linked to cation redistribution between the M2 and M3 sites. In contrast, phase-pure Ca₃YYb(BO₃)₄ crystal blocks were obtained for the first time by spontaneous crystallization from the melt. The refined unit cell parameters are a = 7.130 ± 0.001 Å, b = 15.253 ± 0.005 Å, c = 8.609 ± 0.005 Å. The absorption spectrum of the crystal consisted of a broad (200–400 nm) charge-transfer band and Stark-split lines at 900–1050 nm assigned to the ²F7/2 → ²F5/2 transitions of Yb³⁺ ion. A dependence of mechanical properties of the crystals on an ionic rare-earth radius was studied and discussed. A nonlinear decrease of Vickers hardness of (100) plane for Ca₃YYb(BO₃)₄ and Ca₃RE₂(BO₃)₄ (RE-Y, Gd, Nd) crystals at a practically linear increase of the unit cell volume was observed at increase of an ionic radius of RE cation. Such behavior is due to SOF_RE increase for M1 and M2 sites and decrease one for M3 site.

研究了Ca3Y2(BO3)4 - Ca3Yb2(BO3)4体系中固溶体的形成及其熔融过程。粉末x射线衍射证实x≤1.6时固溶体连续、均匀熔化。用Czochralski法生长的Ca3YYb(BO3)4单晶在600 ~ 900℃范围内冷却后部分分解，形成氧硼酸相CaY1-xYbx(BO3)O。这种效应与M2和M3位点之间的阳离子再分配有关。通过熔体自发结晶，首次获得了相纯的Ca3YYb(BO3)4晶体块。精化后的单胞参数为a = 7.130±0.001 Å， b = 15.253±0.005 Å， c = 8.609±0.005 Å。晶体的吸收光谱由宽（200 ~ 400 nm）的电荷转移带和900 ~ 1050 nm的stark分裂谱线组成，这些谱线属于Yb3+离子的2F7/2→2F5/2跃迁。研究并讨论了离子稀土半径对晶体力学性能的影响。随着稀土离子半径的增大，Ca3YYb(BO3)4和Ca3RE2(BO3)4 （RE- y, Gd, Nd）晶体的（100）面维氏硬度呈非线性下降，而晶胞体积几乎呈线性增加。这种行为是由于M1和M2位点的SOFRE增加，M3位点的SOFRE减少。

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引用次数: 0

Elucidating the effect of environmental gas on sample temperature profile through heat transfer modeling of an optical floating zone crystal-growth furnace 通过对光学浮区晶体生长炉的传热模拟，阐明了环境气体对样品温度分布的影响

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-10-28 DOI: 10.1016/j.jcrysgro.2025.128389

Eymana Maria , Jonathan J. Denney , Yusu Wang , Peter G. Khalifah , Katsuyo Thornton

Optical floating zone (OFZ) furnaces have had a transformative effect on many fields due to their ability to rapidly produce large and high-quality single crystals of complex materials. While it is known that the choice of process gas and its flow rate can affect the quality of grown crystals through their influence on sample temperature profiles, their impact is difficult to quantify and predict due to the complex coupling of heat absorption, heat conduction in the sample, heat transport to, from, and within the gas, as well as radiative heat loss. In this work, we first develop and parameterize a heat transfer model of the steady-state temperature profile of a tip-heated SiC rod in the gas environment within the high-temperature furnace by combining in situ experimental measurements and finite element modeling. We then use simulations with these validated models that capture gas contributions to sample thermal processes to understand how the gas environment, including the gas pressure and the choice of the gas (helium, argon, and nitrogen), affects sample temperature profiles within an OFZ furnace. In addition, we examine the large impacts that the sample radius can have on thermal profiles in different gas environments. This study provides essential insights into how the temperature profiles governing crystal growth processes in OFZ furnaces can be effectively controlled, offering the potential to enhance the quality of grown crystals through the rational design of the process gas environment.

光学浮区（OFZ）炉由于能够快速生产复杂材料的大而高质量的单晶，在许多领域产生了变革性的影响。虽然众所周知，工艺气体的选择及其流速可以通过对样品温度分布的影响来影响生长晶体的质量，但由于热吸收、样品中的热传导、气体之间、气体之间和气体内部的热传输以及辐射热损失的复杂耦合，它们的影响很难量化和预测。在这项工作中，我们首先通过结合现场实验测量和有限元建模，建立并参数化了高温炉内气体环境中尖端加热SiC棒的稳态温度分布的传热模型。然后，我们使用这些经过验证的模型进行模拟，这些模型捕获了气体对样品热过程的贡献，以了解气体环境（包括气体压力和气体（氦气、氩气和氮气）的选择）如何影响OFZ炉内的样品温度分布。此外，我们还研究了样品半径在不同气体环境下对热剖面的巨大影响。这项研究为如何有效控制OFZ炉中晶体生长过程的温度分布提供了重要的见解，为通过合理设计工艺气体环境来提高生长晶体的质量提供了潜力。

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引用次数: 0

Reduction of aluminium contamination in electron-beam melting of feed rods for 300 mm FZ silicon crystal growth 减少300 mm FZ硅晶体生长中进料棒电子束熔化过程中的铝污染

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-10-28 DOI: 10.1016/j.jcrysgro.2025.128390

Anatoly Kravtsov , Armands Krauze , Janis Virbulis , George Chikvaidze

The demand for high-resistivity monocrystalline silicon for power semiconductor devices is steadily increasing, driven by the transition to 300 mm wafers. While the Magnetic Czochralski (MCZ) process allows scaling to larger diameters, the Float Zone (FZ) method remains preferable due to superior purity but faces two key obstacles: the lack of sufficiently pure feed rods of 250–300 mm diameter and difficulties in sustaining stable crystal growth at these scales. In this work, we investigate electron-beam melting as a route to produce high-purity polycrystalline feed rods for the FZ process. Laboratory experiments identified aluminium as the most persistent contaminant introduced by the electron beam system. Monte Carlo modelling of aluminium ion trajectories was performed to estimate the efficiency of the bent-tube separator in reducing impurity transport. We demonstrate that a combination of a gas-dynamic window, chamber surface protection, and a bent-tube separator reduces the aluminium concentration by two orders of magnitude, down to below 5 × 10¹² at·cm⁻³, while maintaining low oxygen levels (<0.1 ppma). These results, obtained on pilot-scale equipment, provide a pathway toward the production of 300 mm FZ feed rods and indicate that one of the major obstacles to large-diameter FZ crystal growth can be overcome.

在向300毫米晶圆过渡的推动下，功率半导体器件对高电阻率单晶硅的需求正在稳步增长。虽然磁性查克拉尔斯基（MCZ）工艺允许缩放到更大的直径，但由于纯度更高，浮区（FZ）方法仍然是首选，但面临两个关键障碍：缺乏足够纯净的250-300毫米直径的进料棒，以及在这些尺度下维持稳定晶体生长的困难。在这项工作中，我们研究了电子束熔化作为FZ工艺生产高纯度多晶料棒的途径。实验室实验确定铝是电子束系统引入的最持久的污染物。通过对铝离子轨迹的蒙特卡罗模拟，估计了弯管分离器在减少杂质输运方面的效率。我们证明了气体动态窗口、腔室表面保护和弯管分离器的组合将铝浓度降低了两个数量级，在·cm - 3下降至5 × 1012以下，同时保持低氧水平（0.1 ppma）。这些结果是在中试设备上获得的，为生产300毫米FZ进料棒提供了一条途径，并表明可以克服大直径FZ晶体生长的主要障碍之一。

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引用次数: 0

Growth of ε-GaFeO3 bulk single crystals under controlled growth direction by optical floating zone method in high oxygen partial pressure 用光学浮区法在控制生长方向下生长ε-GaFeO3块状单晶

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-10-23 DOI: 10.1016/j.jcrysgro.2025.128377

Yuta Takano , Yuki Maruyama , Masanori Nagao , Ryunosuke Kawamura , Satoki Shinozuka , Junji Yamanaka , Keisuke Arimoto , Satoshi Watauchi

Single crystals of ε-GaFeO₃ were grown using the optical floating zone (OFZ) method. Two-fold symmetrical, facets appeared on the grown crystal surface towards the end of the growth process. The inverse pole figure (IPF) map obtained by electron backscatter diffraction (EBSD) confirmed that the growth direction was the [1 0 0] and the facet plane was the (0 0 1). We also tried to grow a ε-GaFeO₃ crystal along [0 0 1] using a seed crystal. To realize the growth along [0 0 1], further optimalization of the growth conditions such as the sintering temperature of a feed rod and the growth rate of the crystal growth was necessary. The cross sections of the latter part of a crystal grown along [0 0 1] using a seed crystal were found to be (0 0 1), which was consistent with the orientation of the seed crystal. The full width at half maximum (FWHM) of the X-ray rocking curve for (002) of the latter part of the grown crystal was found to be 85.7 arcsec.

采用光学浮区法（OFZ）生长ε-GaFeO3单晶。在生长过程结束时，生长的晶体表面出现了两重对称的刻面。通过电子背散射衍射（EBSD）获得的反极图（IPF）图证实了生长方向为[1 0 0]，facet平面为（0 0 1）。我们也尝试用种子晶体沿[0 0 1]生长ε-GaFeO3晶体。为了实现沿[0 0 1]的生长，需要进一步优化进料棒的烧结温度和晶体生长速度等生长条件。利用种子晶体沿[0 0 1]生长的晶体后半部截面为（0 0 1），这与种子晶体的取向一致。（002）的x射线摇摆曲线的半最大值全宽度为85.7 arcsec。

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引用次数: 0

In situ Raman characterization of polymorph evolution during CaCO3 precipitation in a stirred batch reactor 搅拌间歇式反应器中CaCO3沉淀过程中晶型演变的原位拉曼表征

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-10-22 DOI: 10.1016/j.jcrysgro.2025.128376

Ning Zhang , Jonah M. Williams , Joe Oliva , Richard Becker , Aaron J. Moment

This study introduces complementary insights into in-situ observation of calcium carbonate (CaCO₃) nucleation and polymorph transformation within liquid phases, employing an integrated system of Raman spectroscopy and optical microscopy imaging. This system provides insights into the process of different CaCO₃ phases and their formation/transformation. The effects of different operational conditions including temperature, pH, reactant concentrations, and addition rates were investigated. Understanding is still lacking regarding the dynamic processes of the polymorphic transformations of CaCO₃ in bulk solution systems with agitation, specifically the transition from the initial unstable form of amorphous calcium carbonate (ACC) to its more stable crystalline forms. This bulk system is crucial for full-scale process scale-up to produce certain properties of carbonates in various industries. The application of the Blaze Metrics probe Raman collection, integrated with a Raman spectrometer, allowed for real-time monitoring of phase formation and transformation, providing greater understanding of the kinetics and pathways involved in CaCO₃ polymorph transitions. Results revealed that the nucleation and growth processes of CaCO₃ are significantly influenced by supersaturation levels, base dosing methods, CO₃^2– source, and the concentration of cations. The transformation starts from amorphous phase, to metastable vaterite and eventually to the most stable calcite under ambient, gas–liquid conditions. However, the metastable phase can be omitted under certain circumstances. Simultaneously, monitoring turbidity changes allows for the detection of dissolution, recrystallization and aggregation. This understanding is insightful for optimizing conditions in industrial processes for CO₂ sequestration and the production of specific CaCO₃ polymorphs for varied applications.

本研究采用拉曼光谱和光学显微镜成像的集成系统，对碳酸钙（CaCO3）在液相中的成核和多晶转变进行了原位观察。该系统提供了对不同CaCO3相及其形成/转变过程的见解。考察了温度、pH、反应物浓度、添加速率等不同操作条件对反应的影响。对于CaCO3在体积溶液体系中多晶转变的动态过程，特别是从初始不稳定的无定形碳酸钙（ACC）到更稳定的结晶形式的转变，人们仍然缺乏了解。这种散装系统对于在各种工业中生产某些性质的碳酸盐的全面工艺放大至关重要。Blaze Metrics探针拉曼采集的应用与拉曼光谱仪相结合，可以实时监测相的形成和转变，从而更好地了解CaCO3多晶转变的动力学和途径。结果表明，CaCO3的成核和生长过程受过饱和水平、碱给药方式、CO32源和阳离子浓度的显著影响。在环境气液条件下，从无定形相转变为亚稳的水晶石，最终转变为最稳定的方解石。然而，亚稳相在某些情况下可以省略。同时，监测浊度变化允许检测溶解，再结晶和聚集。这种理解对于优化工业过程中的CO2封存条件和生产各种应用的特定CaCO3多态物具有深刻的见解。

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引用次数: 0