Journal of Crystal Growth最新文献

英文中文

High-component-consistency X-cut near stoichiometric lithium niobate crystal growth via thermal field and crystal interface modification 高组分浓度x切割近化学计量铌酸锂晶体生长通过热场和晶体界面改性

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2026-01-06 DOI: 10.1016/j.jcrysgro.2026.128489

Shubo Sun , Huaize Qin , Qilu Liu , Longyue Liang , Fulei Wang , Dongzhou Wang , Yuanhua Sang , Hong Liu

Near stoichiometric Lithium niobate (nsLN) crystals exhibit excellent piezoelectric, electro-optic and non-linear optics characteristics, offering broad applications prospects in radio frequency filters, electro-optic modulators and laser frequency conversion. However, variations in the segregation coefficient with composition changes make it challenging to precisely control crystal growth via the Czochralski method. In this study, the thermal field was carefully designed based on numerical simulations. And high-quality 3-inch X-cut nsLN crystals with low defect density were successfully grown from a lithium-rich melt. The deviation of lithium concentration from the head to the tail was only 0.02 mol%. The optical homogeneity of the 3-inch X-cut wafers reached the 10⁻⁴ cm⁻² level, which was reported for the first time. It is worth noting that the X-cut crystal was more difficult to maintain in a cylindrical shape due to the exposure of special crystal facets compared to the Z-cut crystal. The extra exposed facets were assigned as the (0,5,

\bar{4}

) and (0,1,

\bar{1}

) attributed to their low surface energy. Additionally, an X-cut nsLN thin film with the thickness of 600 nm was successfully fabricated using the Smart Cut method. This result indicates the low residual stress in the as-grown 3-inch X-cut nsLN crystals could meet the requirement of lithium niobate thin film (LNTF) fabrication.

近化学计量铌酸锂（nsLN）晶体具有优异的压电、电光和非线性光学特性，在射频滤波器、电光调制器和激光变频等方面具有广阔的应用前景。然而，偏析系数随成分的变化而变化，使得通过Czochralski方法精确控制晶体生长具有挑战性。本研究在数值模拟的基础上，精心设计了热场。成功地从富含锂的熔体中生长出高质量的3英寸x切割低缺陷密度的nsLN晶体。锂离子浓度从头部到尾部的偏差仅为0.02 mol%。3英寸x切割晶圆的光学均匀性达到10−4 cm−2，这是首次报道。值得注意的是，与z型切割的晶体相比，x型切割的晶体由于暴露了特殊的晶体面而更难以保持圆柱形。额外的暴露面被分配为（0,5,4¯）和（0,1,1¯），因为它们的表面能低。此外，利用Smart Cut方法成功制备了厚度为600 nm的X-cut nsLN薄膜。这一结果表明，生长的3英寸x切割nsLN晶体具有较低的残余应力，可以满足铌酸锂薄膜（LNTF）制备的要求。

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引用次数: 0

Continuous antisolvent crystallization of pyrazinamide in a Coiled Flow Inverter device: Optimization by response surface methodology 吡嗪酰胺的连续反溶剂结晶：响应面法优化

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2026-01-05 DOI: 10.1016/j.jcrysgro.2026.128485

Gargi, Debasis Sarkar

A recently introduced novel crystallizer is the Coiled Flow Inverter (CFI) device, is a helical coil with repeated 90° bends causing flow inversions. Such a configuration significantly improves radial mixing and creates flow pattern similar to plug flow. This study focuses on optimizing the continuous antisolvent crystallization of pyrazinamide from its acetone solution using cyclohexane as an antisolvent in a CFI device using response surface methodology (RSM). With a general full factorial design, the effects of independent variables such as CFI geometry (number of 90° bends) and ultrasonic amplitudes on crystal yield and mean crystal size were thoroughly investigated. Under silent conditions, increasing the number of 90° bends from 0 to 3 increased the crystal yield from 56% to 67% with decrease in crystal sizes. The maximum crystal yield was obtained at 30% ultrasonic amplitude and the crystal yield became independent of flow inversions at this level of sonication indicating homogenization in the crystallizer. Further experiments under silent conditions with longer residence times lead to increase in crystal yield and crystal size. Regression models were developed with satisfactory

R^{2}

values. The analysis of the developed RSM models indicate that moderate levels of sonication and flow inversions improve crystal yield, while higher levels of these input variables intensify mixing leading to smaller sized crystals.

最近推出的一种新型结晶器是螺旋流动逆变器（CFI）装置，它是一个螺旋线圈，反复90°弯曲，导致流动反转。这种结构显著改善了径向混合，并产生了类似于塞流的流动模式。本研究以环己烷为抗溶剂，在CFI装置中优化吡嗪酰胺丙酮溶液的连续抗溶剂结晶。利用一般的全因子设计，深入研究了CFI几何形状（90°弯曲数）和超声波振幅等自变量对晶体产率和平均晶体尺寸的影响。在沉默条件下，将90°弯曲次数从0增加到3，晶体尺寸减小，晶体收率从56%提高到67%。在30%的超声振幅下获得了最大的晶体产率，并且在这个超声水平下，晶体产率与水流倒转无关，表明结晶器内的均匀化。在较长停留时间的沉默条件下进行进一步实验，可以提高晶体收率和晶体尺寸。建立了具有满意R2值的回归模型。对所建立的RSM模型的分析表明，中等水平的超声和流动反转可以提高晶体产量，而高水平的这些输入变量会加剧混合，导致晶体尺寸变小。

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引用次数: 0

A theoretical investigation into primary nucleation behavior for cooling crystallization of Nintedanib esylate in methanol solution by experiments and simulations 通过实验和模拟研究了尼达尼布酯在甲醇溶液中冷却结晶的初成核行为

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2026-01-05 DOI: 10.1016/j.jcrysgro.2026.128486

Wei Liu , Mengqi Tian , Xin liu , Qinge Zhou , Ting Yang , Jinju Ma , Baozeng Ren

In this study, the metastable zone width and the induction time data of Nintedanib esylate (NE) without seed crystals in methanol solution were determined by the laser monitoring method under different operating conditions. The estimation of the nucleation kinetic parameters by different nucleation theories, showed that the metastable zone width broadens with the decrease of the saturation temperature, the reduction of the stirring rate and the increase of cooling rate. The primary nucleation behavior of Nintedanib esylate in methanol solution under different saturation temperatures and supersaturation conditions was investigated by Poisson distribution and regular solution theory. It was found that the growth mode of Nintedanib esylate was continuous. Molecular dynamics simulations indicated that with increasing supersaturation of the methanol solution, the force of action between methanol and Nintedanib esylate molecules weakened. This study provided data support and theoretical basis for the optimisation study of the crystallisation process, crystalliser design and scale-up production of Nintedanib esylate.

本研究采用激光监测的方法，测定了不同操作条件下无种子晶体的尼达尼布酯（NE）在甲醇溶液中的亚稳区宽度和诱导时间数据。不同成核理论对成核动力学参数的估计表明，随着饱和温度的降低、搅拌速率的减小和冷却速率的增大，亚稳区宽度变宽。利用泊松分布和正则溶液理论研究了尼达尼布酯在不同饱和温度和过饱和条件下在甲醇溶液中的初成核行为。结果表明，尼达尼布酯的生长方式是连续的。分子动力学模拟表明，随着甲醇溶液过饱和程度的增加，甲醇和尼达尼布酯分子之间的作用力减弱。本研究为尼达尼布酯结晶工艺的优化研究、结晶器的设计和规模化生产提供了数据支持和理论依据。

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引用次数: 0

Distribution of Ce3+ ions in mixed crystals of the homologous series LiSrxCa1-xAlF6 同源系列LiSrxCa1-xAlF6混合晶体中Ce3+离子的分布

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2026-01-03 DOI: 10.1016/j.jcrysgro.2026.128484

A.A. Shavelev , T.M. Minnebaev , A.M. Zubareva , A.A. Shakirov , A.G. Kiiamov , I.D. Sidorov , S.L. Korableva , V.V. Semashko , K.R. Minnebaev , B.I. Gareev , A.S. Nizamutdinov

In this paper we study the distribution of Ce³⁺ ions in UV active medium mixed crystals LiSr_xCa_1-xAlF₆:Ce³⁺ depending on the ratio of Ca²⁺/Sr²⁺ cations and show the possibility to manage properties of the active medium by changing the cation set of the matrix. The Bridgman method was used for crystal growth. Optical spectroscopy and ICP-MS methods were used to investigate the concentrations of impurity ions. In a series of single crystal samples grown by the Bridgman method with Ce³⁺ content 0.1 and 1.0 at.%, and different x values, an optimal crystal composition of LiSr_0.5Ca_0.5AlF₆:Ce³⁺ was established with the distribution coefficient of Ce³⁺ ions 6 times higher than in the known UV active medium – LiCaAlF₆:Ce³⁺ crystal.

本文研究了Ce3+离子在UV活性介质混合晶体LiSrxCa1-xAlF6:Ce3+中随Ca2+/Sr2+阳离子比例的分布，并展示了通过改变基质的阳离子集来控制活性介质性质的可能性。晶体生长采用Bridgman法。采用光谱学和ICP-MS法测定杂质离子浓度。在Ce3+含量为0.1和1.0 at时，用Bridgman法生长了一系列单晶样品。在不同的x值下，建立了最佳的晶体组成，其Ce3+离子的分布系数比已知的UV活性介质LiCaAlF6:Ce3+晶体高6倍。

引用次数: 0

Synthesis of 2D VS2 monolayer by atmospheric-pressure CVD: role of sulphur introduction time 常压CVD法合成二维VS2单层：硫引入时间的影响

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-12-30 DOI: 10.1016/j.jcrysgro.2025.128483

Abhishek Kumar Pandey, Ajay Kumar Mishra

2D vanadium disulfide (VS₂), a member of the transition metal dichalcogenides (TMDCs), is a crucial building block for low-dimensional device applications in electronics and optoelectronics. Additionally, it presents a chance to investigate the inherent magnetic characteristics at room temperature. Nevertheless, the synthesis of pure monolayer VS₂ film/flakes utilising sodium metavanadate (NaVO₃) and sulfur (S) as sources for vanadium (V) and S, respectively, has not been extensively studied to date. This letter presents the growth of 2D VS₂ monolayer flakes by atmospheric-pressure Chemical vapour deposition (APCVD) method. The maximum size of an obtained VS₂ flake is approximately 70 μm. Here, we mentioned that optimising the S vapour introduction time in relation to growth temperature results in the growth of large, triangularly shaped VS₂ flakes. Our approach opens the door for synthesising other 2D materials using the APCVD method.

二维二硫化钒（VS2）是过渡金属二硫族化合物（TMDCs）的一员，是电子和光电子领域低维器件应用的重要组成部分。此外，它提供了在室温下研究固有磁特性的机会。然而，迄今为止，利用偏氰酸钠（NaVO3）和硫(S)分别作为钒(V)和S的来源合成纯单层VS2薄膜/薄片的研究还不广泛。本文介绍了用常压化学气相沉积（APCVD）方法生长二维VS2单层片。得到的VS2薄片的最大尺寸约为70 μm。在这里，我们提到了优化S蒸气引入时间与生长温度的关系，可以生长出大的三角形VS2薄片。我们的方法为使用APCVD方法合成其他2D材料打开了大门。

引用次数: 0

Antisolvent-assisted growth of centimeter-scale CsPbBr3 perovskite single crystals: A theory-guided approach 抗溶剂辅助生长厘米级CsPbBr3钙钛矿单晶：一种理论指导方法

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-12-27 DOI: 10.1016/j.jcrysgro.2025.128476

I.O. Simonenko, R.G. Nazmitdinov, T.N. Vershinina

The fabrication of large, high-quality single crystals (SCs) of all-inorganic cesium lead bromide (CsPbBr

_{3}

) via accessible methods remains a significant challenge. This work presents a systematic approach to optimize the antisolvent vapor-assisted crystallization (AVC) method, where the experimental design is guided by theoretical methods at each step. A synergistic 9:1 (v/v) DMSO/DMF binary solvent is selected to balance solubility and kinetics, a choice rationalized by an analysis of Gutmann’s donor numbers. Subsequently, ethanol is selected as a promising antisolvent by evaluating its properties against key criteria of miscibility and diffusion rate using Hansen Solubility Parameters (HSP) and Fick’s law expressed in terms of saturated vapor pressure. Within this rationally-defined chemical system, the “growth window” is experimentally mapped, identifying an optimal precursor concentration of 0.35 M and a preliminary titration step to induce a controlled metastable state. The optimized protocol consistently yields high-quality, orthorhombic CsPbBr

_{3}

SCs up to 1 cm in size within one week at room temperature. The resulting crystals exhibit high crystallinity and thermal stability up to 550 °C.

通过可获取的方法制备大的、高质量的全无机溴化铯铅（CsPbBr3）单晶（SCs）仍然是一个重大挑战。本文提出了一种系统的方法来优化抗溶剂蒸汽辅助结晶（AVC）方法，其中每一步的实验设计都以理论方法为指导。选择了9:1 (v/v) DMSO/DMF二元溶剂来平衡溶解度和动力学，通过对Gutmann供体数的分析使选择合理化。随后，通过使用Hansen溶解度参数（HSP）和以饱和蒸汽压表示的Fick定律，根据混相性和扩散速率的关键标准评估乙醇的性能，选择乙醇作为一种有前途的抗溶剂。在这个合理定义的化学体系中，实验绘制了“生长窗口”，确定了0.35 M的最佳前体浓度和一个初步的滴定步骤来诱导受控的亚稳态。优化后的方案在室温下一周内始终如一地产生高质量的、尺寸达1cm的正交CsPbBr3 SCs。所得晶体具有高结晶度和高达550°C的热稳定性。

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引用次数: 0

Synthesis and characterization of WO3 single crystals by physical vapor transport method 物理气相输运法合成WO3单晶及其表征

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-12-19 DOI: 10.1016/j.jcrysgro.2025.128475

A. Kunzmann , O. Kharsah , S. Kunzmann , V. Vinayakumar , D. Segets , J. He , D. Meier , A. Grünebohm , G. Schierning , A.E. Böhmer , M. Kostka , A. Kreyssig , M. Schleberger

Tungsten trioxide (WO₃) is a key material in modern applications such as gas sensors, water splitting and electrochromic devices, and serves as a model system for studying displacive phase transitions. We present a simple, cost-effective physical vapor transport method using a sealed quartz ampoule to grow large WO₃ single crystals with controlled stoichiometry. Characterization by X-ray diffraction and Raman spectroscopy combined with density functional theory predictions confirms the crystal structure and identifies the γ-WO₃ and δ-WO₃ phases. This versatile synthesis approach provides crystals for advanced investigations of WO₃’s structural and functional properties.

三氧化钨（WO3）是气体传感器、水分解和电致变色器件等现代应用的关键材料，是研究位移相变的模型体系。我们提出了一种简单、经济的物理蒸汽输送方法，使用密封的石英安瓿来生长具有控制化学计量的大型WO3单晶。通过x射线衍射和拉曼光谱分析结合密度泛函理论预测，确定了晶体结构，并确定了γ-WO3和δ-WO3相。这种多功能的合成方法为进一步研究WO3的结构和功能特性提供了晶体。

引用次数: 0

Close space physical vapor transport growth of SiC, doped layers and thin crystals SiC、掺杂层和薄晶体的近空间物理气相输运生长

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-12-19 DOI: 10.1016/j.jcrysgro.2025.128474

Sven Strüber, Lucrezia Tana, Ole Schneider, Cristina Grazzi, Tobias Wagner, Peter Wellmann

Close space physical vapor transport growth was applied to prepare SiC layer stacks for application in photonic applications. Due to flexible setting of the axial T-temperature gradient while keeping a low radial T-gradient, growth conditions for various SiC polytypes like 4H-SiC, 6H-SiC and also 3C-SiC are possible. Using 4° off-axis 4H-SiC seed wafers a high polytype stability of 25 to 150 µm thick layers grown on C-face as well as on Si-face substrates was observed. It is found that the ballistic growth regime enables a high efficiency of the dopant transfer, which enables highly p-type doped layer deposition. The found results indicate that CS-PVT can be used to replace epitaxial growth of layers for power electronic applications.

采用近空间物理气相输运生长技术制备了用于光子应用的碳化硅叠层。由于轴向t -温度梯度的灵活设置，同时保持较低的径向t -梯度，可以实现4H-SiC， 6H-SiC和3C-SiC等各种SiC多型的生长条件。使用离轴4°的4H-SiC晶圆，在c面和si面衬底上生长的25至150 μ m厚层具有很高的多型稳定性。发现弹道生长模式使得掺杂转移效率高，从而形成高p型掺杂层。研究结果表明，CS-PVT可以代替外延层生长用于电力电子领域。

引用次数: 0

Effect of the addition of sodium tripolyphosphate on the fresh and hardened states behavior of artificial gypsum 三聚磷酸钠的加入对人造石膏新鲜态和硬化态行为的影响

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-12-17 DOI: 10.1016/j.jcrysgro.2025.128473

Kaouthar Tbini , Haithem Ben Jamaa , Amara Loulizi

Nowadays, artificial gypsums are increasingly used in construction as cheap and versatile material, although their main limitation, in many applications, is their short setting time. The present study was performed to evaluate the effect of sodium tripolyphosphate (STPP, Na₅P₃O₁₀) at different concentrations (0 to 5 g/l) on artificial gypsum’s setting time, hydration kinetics, and mechanical properties. In addition, scanning electron microscope (SEM), X-ray diffraction (XRD) and Differential Thermogravimetric Analysis (DTA) were used to study the retardant effects on the material’s microstructural composition. The time of setting, compressive and flexural strengths were measured for every STPP concentration. It was observed from the experimental results that STPP has a significant retarding effect on the setting time of artificial gypsum. In fact, for a concentration of 5 g/l of STPP, the setting time shifted from 10 to 283 min. This result is confirmed by the calorimeter test, in which the increase in the concentration of STPP slows down the hydration reaction over time by increasing the time of the start of setting. The flexural strength has shown a slight increase of 6 % at 0.5 g/l concentration of STPP but decreased by 59 % for a 5 g/l concentration of STPP. Furthermore, compressive strength decreased from 3 % for 0.5 g/l of STPP and up to 70 % for 5 g/l STPP. The SEM imaging showed a gradual shift from the densely interlocked needle-like crystals morphology to a larger loosely packed short column and plate-like crystals with an increase in STPP concentration, which explains the drop in the mechanical properties. The XRD results showed the appearance of both dihydrate and anhydrite phases as the dosage of STPP increases. This suggests that the decrease in strength is due to incomplete hydration of the artificial gypsum.

如今，人造石膏作为廉价和通用的材料越来越多地用于建筑中，尽管在许多应用中，人造石膏的主要限制是其凝结时间短。研究了不同浓度（0 ~ 5 g/l）的三聚磷酸钠（STPP, Na5P3O10）对人造石膏凝固时间、水化动力学和力学性能的影响。此外，采用扫描电镜（SEM）、x射线衍射（XRD）和差热重分析（DTA）研究了阻燃剂对材料微观结构组成的影响。测定了不同STPP浓度的凝固时间、抗压强度和抗弯强度。实验结果表明，STPP对人造石膏的凝固时间有明显的延缓作用。当STPP浓度为5 g/l时，凝固时间由10 min变为283 min。量热计测试证实了这一结果，其中STPP浓度的增加随着时间的推移，通过增加凝结开始的时间来减缓水化反应。当STPP浓度为0.5 g/l时，抗弯强度略有增加6%，但当STPP浓度为5 g/l时，抗弯强度下降59%。此外，抗压强度从0.5 g/l STPP的3%下降到5 g/l STPP的70%。扫描电镜显示，随着STPP浓度的增加，晶体形态逐渐从紧密互锁的针状晶体转变为较大的松散排列的短柱状和片状晶体，这解释了力学性能下降的原因。XRD结果表明，随着STPP用量的增加，材料中出现了二水相和硬石膏相。这表明强度的下降是由于人造石膏水化不完全所致。

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引用次数: 0

Photochemical synthesis of cis-M(CO)4(pyrazine)2 complexes (M = Cr, Mo, W) for reversible CO sorption with visual color indication 光化学合成顺式M(CO)4（吡嗪）2配合物（M = Cr, Mo， W）对CO的可逆吸附

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-12-16 DOI: 10.1016/j.jcrysgro.2025.128472

Minjeong Kim , Nasim Arafat , Huiyeong Ju , Intek Song

Controlling the absorption and release of carbon monoxide (CO) is of growing importance in chemical production and therapeutics. While many transition metal complexes have been explored, achieving additional color indication and reversible sorption remains challenging. This study presents the synthesis of cis-M(CO)₄(pyz)₂ (M = Cr, Mo, W; pyz = pyrazine) via photochemical substitution of CO with pyrazine. This substitution leads to CO release and is accompanied by red color change due to metal-to-ligand charge transfer. Notably, in the case of M = Cr, heat induces the reverse process, enabling reabsorption of CO and restoring the complex to colorless M(CO)₆. These findings highlight a molecular design strategy for transition metal complexes that couples gas sorption with optical indication, offering new opportunities for functional materials.

控制一氧化碳（CO）的吸收和释放在化学生产和治疗中越来越重要。虽然已经探索了许多过渡金属配合物，但实现额外的颜色指示和可逆吸附仍然具有挑战性。本文研究了用吡嗪光化学取代CO合成顺式M(CO)4(pyz)2 （M = Cr, Mo， W; pyz = pyrazine）。这种取代导致CO释放，并且由于金属到配体的电荷转移而伴有红色变化。值得注意的是，在M = Cr的情况下，热诱导了相反的过程，使CO重新吸收，并使配合物恢复为无色的M(CO)6。这些发现突出了过渡金属配合物的分子设计策略，将气体吸附与光学指示相结合，为功能材料提供了新的机会。

引用次数: 0

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