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Machine learning in crystal growth: A review of methods, data, and applications 晶体生长中的机器学习:方法、数据和应用综述
IF 1.9 2区 材料科学 Q1 CRYSTALLOGRAPHY Pub Date : 2025-11-01 DOI: 10.1016/j.pcrysgrow.2025.100689
M. Petkovic, L. Vieira, N. Dropka
Machine learning (ML) has become an increasingly powerful tool in crystal growth research, enabling new ways to model processes, optimize growth conditions, and automate characterization of crystalline materials. This review provides a comprehensive overview of ML applications in the growth of semiconductors and electronic materials, covering both bulk crystal growth techniques (Czochralski, Floating Zone, Directional Solidification, Top Seed Solution Growth, etc.) and epitaxial growth methods (MOCVD, MOVPE, etc.), along with related characterization methods (photoluminescence imaging, X-ray diffraction, microscopy, etc.). We trace the historical development of ML in crystal growth and highlight recent advances such as deep learning for defect detection, surrogate modeling for process optimization, and reinforcement learning for autonomous control. Key ML methodologies (e.g., decision trees, neural networks, Gaussian processes, and generative models) are discussed in the context of crystal growth tasks like property prediction, defect classification, clustering of microstructural features, process optimization, and more. We also detail how various data sources, from in situ sensor readings and furnace design parameters (e.g., geometry and materials), to process simulations and ex situ characterization data, can be integrated into ML frameworks for prediction, optimization, and control. Challenges specific to crystal growth (limited data, data heterogeneity, integration with physical models, and others) are examined, and we outline emerging trends and future outlook, including physics-informed ML and digital twin approaches for crystal growth. Overall, this work aims to demonstrate the significant progress achieved at the intersection of ML and crystal growth, while providing guidance for future research in this rapidly evolving interdisciplinary field.
机器学习(ML)已经成为晶体生长研究中越来越强大的工具,为过程建模、优化生长条件和自动表征晶体材料提供了新的方法。本文综述了ML在半导体和电子材料生长中的应用,包括体晶生长技术(Czochralski,浮动区,定向凝固,顶种溶液生长等)和外延生长方法(MOCVD, MOVPE等),以及相关的表征方法(光致发光成像,x射线衍射,显微镜等)。我们追溯了机器学习在晶体生长中的历史发展,并强调了最近的进展,如用于缺陷检测的深度学习、用于过程优化的代理建模和用于自主控制的强化学习。关键的机器学习方法(例如,决策树,神经网络,高斯过程和生成模型)在晶体生长任务的背景下进行了讨论,如属性预测,缺陷分类,微观结构特征聚类,工艺优化等。我们还详细介绍了如何将各种数据源,从原位传感器读数和炉子设计参数(例如几何形状和材料)到处理模拟和非原位表征数据,集成到ML框架中进行预测、优化和控制。研究了晶体生长的具体挑战(有限的数据,数据异质性,与物理模型的集成等),并概述了新兴趋势和未来展望,包括物理信息的ML和晶体生长的数字孪生方法。总的来说,这项工作旨在展示机器学习和晶体生长交叉领域取得的重大进展,同时为这个快速发展的跨学科领域的未来研究提供指导。
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引用次数: 0
Properties of doped sapphire crystals and their optoelectronic applications 掺杂蓝宝石晶体的性质及其光电应用
IF 1.9 2区 材料科学 Q1 CRYSTALLOGRAPHY Pub Date : 2025-10-13 DOI: 10.1016/j.pcrysgrow.2025.100688
Yan Huang , Xuefeng Xiao , Xu Han , Jiahao Li , Yan Zhang , Jiashun Si , Shuaijie Liang , Qingyan Xu , Huan Zhang , Lingling Ma , Cui Yang , Xuefeng Zhang
Doped sapphire crystals (e.g., Ti: Al₂O₃, Cr: Al₂O₃, C: Al₂O₃, etc.), with their excellent physicochemical properties and tunable optoelectronic properties, are of great value for applications in the fields of laser devices, radiation detectors, and pyroelectric devices. In this paper, we systematically review the defect structures, preparation methods, and the modulation of the properties of different doped sapphire crystals, focus on the modulation mechanisms of different doping elements on the optical, mechanical, and laser properties of sapphire, and also details their optoelectronic applications in devices such as lasers, radiation detectors, and pyroelectric components. In addition, based on the current research progress, this paper also looks forward to the future development direction of doped sapphire crystals, including the optimization of the preparation technology for large-size and high-concentration uniformly doped crystals, as well as the potential for applications in emerging fields such as photonic chips and high-energy physics detectors, in anticipation of growing higher-quality doped sapphire crystals through the comprehensive improvement of the preparation technology and other aspects of the laser devices (e.g. photonic computing, LIDAR and other key hardware for artificial intelligence) and other applications.
掺杂蓝宝石晶体(如Ti: Al₂O₃,Cr: Al₂O₃,C: Al₂O₃等)具有优异的物理化学性质和可调的光电性质,在激光器件、辐射探测器、热释电器件等领域具有很大的应用价值。本文系统地综述了不同掺杂蓝宝石晶体的缺陷结构、制备方法和性能调制,重点讨论了不同掺杂元素对蓝宝石光学、机械和激光性能的调制机制,并详细介绍了它们在激光器、辐射探测器和热释电元件等器件中的光电应用。此外,基于目前的研究进展,本文还展望了未来掺杂蓝宝石晶体的发展方向,包括大尺寸、高浓度均匀掺杂晶体制备技术的优化,以及在光子芯片、高能物理探测器等新兴领域的应用潜力。期望通过对激光器件(如光子计算、激光雷达等人工智能关键硬件)和其他应用的制备技术和其他方面的全面改进,生长出更高质量的掺杂蓝宝石晶体。
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引用次数: 0
Non-covalent interactions of 7th group and tetrahedral anions 第7基团与四面体阴离子的非共价相互作用
IF 1.9 2区 材料科学 Q1 CRYSTALLOGRAPHY Pub Date : 2025-10-10 DOI: 10.1016/j.pcrysgrow.2025.100687
Anton P. Novikov, Mikhail A. Volkov
A targeted survey of structural databases, particularly focusing on salts of organic perrhenates, pertechnetates, and permanganates reveals that these tetrahedral anions (MO₄) form a variety of notable supramolecular synthons. These anions can assume diverse roles within the crystal structures. This review provides a detailed analysis of known organic and some selected inorganic salts and complexes containing such tetrahedral anions, identifying several previously overlooked subtypes of suprastructures. These suprastructures are classified into four categories based on their non-covalent contacts: clusters, polymers, networks, and framework. Our analysis demonstrates that tetrahedral anions are capable of forming 55 distinct structural motifs through non-covalent interactions in both organic and inorganic crystals, which can be categorized into 24 types of bonding interactions. We introduce the concept of denticity of the tetrahedron and its central atom within superstructures. Additionally, a brief statistical analysis of anion–anion non-covalent interactions in compounds of the manganese subgroup is presented.
对结构数据库的有针对性的调查,特别是对有机高透酸盐、高技术酸盐和高锰酸盐的调查显示,这些四面体阴离子(MO₄)形成了各种显著的超分子合子。这些阴离子可以在晶体结构中扮演不同的角色。这篇综述提供了详细的分析已知的有机和一些选定的无机盐和配合物含有这类四面体阴离子,确定了几个以前被忽视的上层结构亚型。这些上层结构根据它们的非共价接触分为四类:簇、聚合物、网络和框架。我们的分析表明,在有机和无机晶体中,四面体阴离子都能通过非共价相互作用形成55种不同的结构基序,可将其分为24种键合相互作用。在超结构中引入了四面体及其中心原子的密度概念。此外,对锰亚群化合物中阴离子-阴离子非共价相互作用进行了简要的统计分析。
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引用次数: 0
Solid/liquid interface induced protein crystallization 固/液界面诱导蛋白结晶
IF 4.5 2区 材料科学 Q1 CRYSTALLOGRAPHY Pub Date : 2025-07-07 DOI: 10.1016/j.pcrysgrow.2025.100676
B.Sudarshan Acharya, Abdul Ajees Abdul Salam
X-ray crystallography remains the gold standard for resolving high-resolution atomic structures of biomolecules. Its unparalleled precision continues to provide critical structural insights that drive advances in drug discovery, enzyme mechanism elucidation, and molecular engineering across biotechnology, materials science, and nanomedicine. Despite its strengths, its success is fundamentally limited by the requirement for high-quality, well-ordered crystals, a persistent bottleneck in structural biology. Crystallization begins with nucleation, the critical step where solute molecules organize into a stable nucleus capable of initiating crystal growth. Controlling nucleation is essential for improving crystal reproducibility, size, and diffraction quality. To overcome this challenge, various interfaces, including liquid/liquid, air/water, and solid/liquid, have been explored, with the solid/liquid interface gaining increasing attention due to its ability to promote and modulate nucleation events. This review systematically discusses strategies utilizing solid/liquid interfaces to enhance protein crystallization efficiency and quality. It emphasizes the roles of diverse surfaces, including porous, hydrophobic, charged, rough, and functionalized substrates, and additive-assisted nucleation using micro-/macroparticles, nanoparticles, and DNA. Both electrostatic and non-electrostatic surface-induced mechanisms are critically analysed, with mechanistic insights into how these surfaces influence nucleation kinetics and crystal growth mechanisms. Comparative evaluations of different surface and additive systems are presented to identify effective nucleation enhancers and promote rational crystallization design. By deepening our understanding of interface-mediated nucleation and growth, this review provides a comprehensive knowledge base to support the rational development of reproducible, high-throughput crystallization strategies and outlines future directions for innovation in structural biology and crystallization science.
x射线晶体学仍然是解决生物分子高分辨率原子结构的金标准。其无与伦比的精确度继续提供关键的结构见解,推动药物发现,酶机制阐明,以及生物技术,材料科学和纳米医学领域的分子工程的进步。尽管它有优势,但它的成功从根本上受到对高质量、有序晶体的要求的限制,这是结构生物学的一个持续瓶颈。结晶从成核开始,这是溶质分子组织成稳定核的关键步骤,能够启动晶体生长。控制成核是提高晶体再现性、尺寸和衍射质量的关键。为了克服这一挑战,人们探索了各种界面,包括液/液、空气/水和固/液,其中固/液界面由于其促进和调节成核事件的能力而越来越受到关注。本文系统地讨论了利用固/液界面提高蛋白质结晶效率和质量的策略。它强调了不同表面的作用,包括多孔的、疏水的、带电的、粗糙的和功能化的底物,以及使用微/大颗粒、纳米颗粒和DNA的添加剂辅助成核。静电和非静电表面诱导机制都进行了严格的分析,并对这些表面如何影响成核动力学和晶体生长机制进行了机械见解。对不同表面体系和添加剂体系进行了对比评价,以确定有效的成核促进剂,促进合理的结晶设计。通过加深我们对界面介导成核和生长的理解,本文综述为支持可重复、高通量结晶策略的合理开发提供了全面的知识基础,并概述了结构生物学和结晶科学的未来创新方向。
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引用次数: 0
Bragg diffraction imaging characterization of crystal defects in GaN (0001) substrates: Comparison of the growth method and the seed approach GaN(0001)衬底中晶体缺陷的Bragg衍射成像表征:生长法和种子法的比较
IF 4.5 2区 材料科学 Q1 CRYSTALLOGRAPHY Pub Date : 2025-05-08 DOI: 10.1016/j.pcrysgrow.2025.100668
Lutz Kirste , Thu Nhi Tran-Caliste , Tomasz Sochacki , Jan L. Weyher , Patrik Straňák , Robert Kucharski , Karolina Grabianska , José Baruchel , Michal Bockowski
We investigate the defect structure of gallium nitride (GaN) substrates grown by hydride vapor phase epitaxy (HVPE) and ammonothermal method, with emphasis on the seeding approach (“foreign seed” or “native seed”). X-ray Bragg diffraction imaging techniques (laboratory X-ray Lang topography (L-XRT) and synchrotron monochromatic rocking curve imaging (RCI)) were used to study the defects of the GaN substrates. The efficiency of the in-process L-XRT method, whereas being strongly dependent on the structural perfection of the crystals, is important because it provides a good overview of the defect structure for entire substrates. But it remains qualitative, or semi-quantitative. RCI, on the other hand, allows obtaining complete quantitative information about lattice misorientation and distortion with sub-µm resolution. The contrast of the diffraction images of defects such as grain boundaries, dislocations, dislocation bundles, planar defects and others, is discussed, with emphasis on the influence of threading dislocation density on the contrast of the Bragg diffraction imaging. We complemented the diffraction studies with defect selective etching analyses and, to determine the level of impurities in the GaN substrates, by time-of-flight secondary ion mass spectrometry (ToF-SIMS). The main finding of this study is that a native seed approach is essential for crystallizing GaN with high structural perfection and low threading dislocation density. This is true whether the GaN crystals are grown by HVPE or ammonothermal methods. A potential route to low-defect, low-impurity GaN substrates is outlined as a fundamental element for realizing GaN-based devices with high performance, life-time, and reliability.
我们研究了氢化物气相外延(HVPE)和氨热法生长的氮化镓(GaN)衬底的缺陷结构,重点研究了播种方法(“外来种子”或“本地种子”)。利用x射线布拉格衍射成像技术(实验室x射线朗形貌(L-XRT)和同步加速器单色摇摆曲线成像(RCI))研究了GaN衬底的缺陷。过程中L-XRT方法的效率,虽然强烈依赖于晶体结构的完美性,但很重要,因为它提供了整个衬底缺陷结构的良好概述。但它仍然是定性的或半定量的。另一方面,RCI可以在亚微米分辨率下获得关于晶格取向错误和畸变的完整定量信息。讨论了晶界、位错、位错束、平面缺陷等缺陷的衍射图像对比,重点讨论了螺纹位错密度对Bragg衍射成像对比度的影响。我们用缺陷选择性蚀刻分析来补充衍射研究,并通过飞行时间二次离子质谱法(ToF-SIMS)来确定GaN衬底中的杂质水平。本研究的主要发现是原生种子方法对于具有高结构完美性和低螺纹位错密度的GaN的结晶是必不可少的。无论氮化镓晶体是用HVPE法还是氨热法生长的,都是如此。低缺陷、低杂质GaN衬底的潜在途径是实现具有高性能、寿命和可靠性的GaN基器件的基本要素。
{"title":"Bragg diffraction imaging characterization of crystal defects in GaN (0001) substrates: Comparison of the growth method and the seed approach","authors":"Lutz Kirste ,&nbsp;Thu Nhi Tran-Caliste ,&nbsp;Tomasz Sochacki ,&nbsp;Jan L. Weyher ,&nbsp;Patrik Straňák ,&nbsp;Robert Kucharski ,&nbsp;Karolina Grabianska ,&nbsp;José Baruchel ,&nbsp;Michal Bockowski","doi":"10.1016/j.pcrysgrow.2025.100668","DOIUrl":"10.1016/j.pcrysgrow.2025.100668","url":null,"abstract":"<div><div>We investigate the defect structure of gallium nitride (GaN) substrates grown by hydride vapor phase epitaxy (HVPE) and ammonothermal method, with emphasis on the seeding approach (“foreign seed” or “native seed”). X-ray Bragg diffraction imaging techniques (laboratory X-ray Lang topography (L-XRT) and synchrotron monochromatic rocking curve imaging (RCI)) were used to study the defects of the GaN substrates. The efficiency of the in-process L-XRT method, whereas being strongly dependent on the structural perfection of the crystals, is important because it provides a good overview of the defect structure for entire substrates. But it remains qualitative, or semi-quantitative. RCI, on the other hand, allows obtaining complete quantitative information about lattice misorientation and distortion with sub-µm resolution. The contrast of the diffraction images of defects such as grain boundaries, dislocations, dislocation bundles, planar defects and others, is discussed, with emphasis on the influence of threading dislocation density on the contrast of the Bragg diffraction imaging. We complemented the diffraction studies with defect selective etching analyses and, to determine the level of impurities in the GaN substrates, by time-of-flight secondary ion mass spectrometry (ToF-SIMS). The main finding of this study is that a native seed approach is essential for crystallizing GaN with high structural perfection and low threading dislocation density. This is true whether the GaN crystals are grown by HVPE or ammonothermal methods. A potential route to low-defect, low-impurity GaN substrates is outlined as a fundamental element for realizing GaN-based devices with high performance, life-time, and reliability.</div></div>","PeriodicalId":409,"journal":{"name":"Progress in Crystal Growth and Characterization of Materials","volume":"71 3","pages":"Article 100668"},"PeriodicalIF":4.5,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922050","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chemical pressure due to impurities in trigonal compounds EuT2Pn2 (T= Cd, Zn; Pn= P, As, Sb) 三元化合物EuT2Pn2 (T= Cd, Zn)中杂质的化学压力Pn= P, As, Sb)
IF 4.5 2区 材料科学 Q1 CRYSTALLOGRAPHY Pub Date : 2025-04-26 DOI: 10.1016/j.pcrysgrow.2025.100667
Kristin Kliemt
This work provides a review of crystal growth, crystal structure, compositional details, magnetism, thermodynamic, and transport behavior in the family of the trigonal intermetallic systems EuT2Pn2 (T= Cd, Zn; Pn= P, As, Sb; space group P3¯m1, No. 164). The physical properties observed in these materials, and how these change depending on the growth conditions are discussed. In particular, the case of EuCd2As2 is considered where data from many sources are available. The possible small contamination of the material during crystal growth experiments is hard to verify as it is often below the detection limit of the standard characterization techniques. It turns out that samples from different sources exhibit variations in the lattice parameters exceeding the experimental errors. The review of these parameters reveals that they are very similar for antiferromagnetic samples grown from Sn flux in Al2O3 crucibles, while there is a wider spread for samples grown from salt flux grown in SiO2 ampules, which are mostly ferromagnetic. The influence of the different experimental setups with regard to possible impurities in the samples is discussed.
本文综述了三方金属间体系EuT2Pn2 (T= Cd, Zn;Pn= P, As, Sb;空间群P3¯m1,第164号)。讨论了在这些材料中观察到的物理性质,以及这些性质如何随生长条件的变化而变化。特别地,考虑了EuCd2As2的情况,其中可以获得来自许多来源的数据。在晶体生长实验过程中,材料可能存在的小污染很难验证,因为它通常低于标准表征技术的检测极限。结果表明,不同来源的样品在晶格参数上的变化超出了实验误差。结果表明,在Al2O3坩埚中以Sn为熔剂生长的反铁磁性样品的参数非常相似,而在SiO2坩埚中以盐为熔剂生长的样品的参数分布更广,大部分是铁磁性的。讨论了不同实验装置对样品中可能存在的杂质的影响。
{"title":"Chemical pressure due to impurities in trigonal compounds EuT2Pn2 (T= Cd, Zn; Pn= P, As, Sb)","authors":"Kristin Kliemt","doi":"10.1016/j.pcrysgrow.2025.100667","DOIUrl":"10.1016/j.pcrysgrow.2025.100667","url":null,"abstract":"<div><div>This work provides a review of crystal growth, crystal structure, compositional details, magnetism, thermodynamic, and transport behavior in the family of the trigonal intermetallic systems Eu<span><math><mrow><msub><mrow><mi>T</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>P</mi><msub><mrow><mi>n</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> (<span><math><mrow><mi>T</mi><mo>=</mo></mrow></math></span> Cd, Zn; <span><math><mrow><mi>P</mi><mi>n</mi><mo>=</mo></mrow></math></span> P, As, Sb; space group <span><math><mrow><mi>P</mi><mover><mrow><mn>3</mn></mrow><mo>¯</mo></mover><mi>m</mi><mn>1</mn></mrow></math></span>, No. 164). The physical properties observed in these materials, and how these change depending on the growth conditions are discussed. In particular, the case of EuCd<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>As<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> is considered where data from many sources are available. The possible small contamination of the material during crystal growth experiments is hard to verify as it is often below the detection limit of the standard characterization techniques. It turns out that samples from different sources exhibit variations in the lattice parameters exceeding the experimental errors. The review of these parameters reveals that they are very similar for antiferromagnetic samples grown from Sn flux in Al<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> crucibles, while there is a wider spread for samples grown from salt flux grown in SiO<sub>2</sub> ampules, which are mostly ferromagnetic. The influence of the different experimental setups with regard to possible impurities in the samples is discussed.</div></div>","PeriodicalId":409,"journal":{"name":"Progress in Crystal Growth and Characterization of Materials","volume":"71 2","pages":"Article 100667"},"PeriodicalIF":4.5,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The growth of titanium doped sapphire for laser application 激光用掺钛蓝宝石的生长
IF 4.5 2区 材料科学 Q1 CRYSTALLOGRAPHY Pub Date : 2025-04-17 DOI: 10.1016/j.pcrysgrow.2025.100666
Lingling Xuan, Thierry Duffar
<div><div>The main application of Ti doped sapphire (Ti:sapphire) lies in the field of lasers, thanks to its outstanding production of ultra-short pulses due to the presence of doping Ti<sup>3+</sup> ions. The absorption and emission mechanisms of this crystal are intricate, necessitating consideration of point defects existing in the grown crystal. A plethora of liquid-phase growth methods yield crystals of diverse sizes and quality. This paper gives a comprehensive review of the literature on managing dopants during the growth of Ti doped bulk sapphire crystals.</div><div>Substantial research has indicated that the presence of detrimental Ti<sup>4+</sup> ions diminishes the crystal laser efficiency due to their residual absorption. Although annealing under reducing atmosphere is an efficient way to increase the Ti<sup>3+</sup>/Ti<sup>4+</sup> ratio, this process becomes increasingly time-consuming as the demand for larger optical components increases. Consequently, it would be more practical and convenient to control this ratio directly during the growth processes. However, the conversion mechanisms between the two Ti ions valences during crystal growth and annealing remain largely unexplored.</div><div>A study of the thermodynamics of the Al<sub>2</sub>O<sub>3</sub>/TiO<sub>2</sub> and Al<sub>2</sub>O<sub>3</sub>/Ti<sub>2</sub>O<sub>3</sub> solid and liquid solutions as a function of the partial pressure (<span><math><msub><mi>p</mi><msub><mi>O</mi><mn>2</mn></msub></msub></math></span>) and oxygen activity is crucial for understanding these mechanisms. This paper presents corrected, reliable phase diagrams that enable quantitative prediction of the effect of <span><math><msub><mi>p</mi><msub><mi>O</mi><mn>2</mn></msub></msub></math></span> on the melt concentrations of the two ions. Consequently, a novel value of the absorption coefficient constant, pertinent to Ti<sup>4+</sup> concentration measurement, is proposed. Equilibrium with the solid solution yields segregation coefficients that appear distinct for the two ions. Given their influence on oxygen activity during growth, the effect of surrounding furnace parts, such as graphite casing or Mo crucible, is also important.</div><div>Understanding the behavior of Ti<sup>3+</sup>and Ti<sup>4+</sup> ions in the grown crystal as a function of pulling time and considering the <span><math><msub><mi>p</mi><msub><mi>O</mi><mn>2</mn></msub></msub></math></span> levels in the furnace atmosphere, requires the knowledge of solid-state electrochemistry, including the charge carriers and the Al and O vacancies. This foundation allows the development of a physico-chemical model illustrating the evolution of ion valence during growth. Analysis of experimental results from existing literature gives the necessary diffusion coefficients and reaction rate constants. Investigating crystal-atmosphere interaction provides the required boundary condition for solving the problem. The findings exhibit qualitative ag
掺钛蓝宝石(Ti:sapphire)的主要应用是在激光领域,由于掺杂Ti3+离子的存在,可以产生出色的超短脉冲。该晶体的吸收和发射机制复杂,需要考虑生长晶体中存在的点缺陷。过多的液相生长方法产生不同大小和质量的晶体。本文综述了国内外有关掺杂钛块状蓝宝石晶体生长过程中掺杂物管理的文献。大量研究表明,有害的Ti4+离子的存在由于其残余吸收而降低了晶体激光效率。虽然在还原气氛下退火是提高Ti3+/Ti4+比的有效方法,但随着对大型光学元件需求的增加,该过程变得越来越耗时。因此,在生长过程中直接控制这一比例将更加实用和方便。然而,在晶体生长和退火过程中,两种Ti离子之间的转换机制仍未得到充分的研究。研究Al2O3/TiO2和Al2O3/Ti2O3固液溶液的热力学与分压(pO2)和氧活度的关系对于理解这些机理至关重要。本文提出了修正的、可靠的相图,可以定量预测pO2对两种离子熔体浓度的影响。因此,提出了一个新的吸收系数常数值,适用于Ti4+浓度的测量。与固溶体的平衡产生两种离子明显不同的偏析系数。考虑到它们在生长过程中对氧活性的影响,周围的炉子部件(如石墨外壳或钼坩埚)的影响也很重要。了解Ti3+和Ti4+离子在生长晶体中的行为作为拉动时间的函数,并考虑到炉内气氛中的pO2水平,需要固态电化学的知识,包括电荷载流子和Al和O空位。这个基础允许发展一个物理化学模型,说明在生长过程中离子价的演变。对已有文献的实验结果进行分析,给出了必要的扩散系数和反应速率常数。研究晶体-大气相互作用为解决这一问题提供了必要的边界条件。这些发现与实验测量的钛蓝宝石晶体中Ti3+和Ti4+浓度在定性上一致。
{"title":"The growth of titanium doped sapphire for laser application","authors":"Lingling Xuan,&nbsp;Thierry Duffar","doi":"10.1016/j.pcrysgrow.2025.100666","DOIUrl":"10.1016/j.pcrysgrow.2025.100666","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The main application of Ti doped sapphire (Ti:sapphire) lies in the field of lasers, thanks to its outstanding production of ultra-short pulses due to the presence of doping Ti&lt;sup&gt;3+&lt;/sup&gt; ions. The absorption and emission mechanisms of this crystal are intricate, necessitating consideration of point defects existing in the grown crystal. A plethora of liquid-phase growth methods yield crystals of diverse sizes and quality. This paper gives a comprehensive review of the literature on managing dopants during the growth of Ti doped bulk sapphire crystals.&lt;/div&gt;&lt;div&gt;Substantial research has indicated that the presence of detrimental Ti&lt;sup&gt;4+&lt;/sup&gt; ions diminishes the crystal laser efficiency due to their residual absorption. Although annealing under reducing atmosphere is an efficient way to increase the Ti&lt;sup&gt;3+&lt;/sup&gt;/Ti&lt;sup&gt;4+&lt;/sup&gt; ratio, this process becomes increasingly time-consuming as the demand for larger optical components increases. Consequently, it would be more practical and convenient to control this ratio directly during the growth processes. However, the conversion mechanisms between the two Ti ions valences during crystal growth and annealing remain largely unexplored.&lt;/div&gt;&lt;div&gt;A study of the thermodynamics of the Al&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;/TiO&lt;sub&gt;2&lt;/sub&gt; and Al&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;/Ti&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; solid and liquid solutions as a function of the partial pressure (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mi&gt;p&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;O&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;) and oxygen activity is crucial for understanding these mechanisms. This paper presents corrected, reliable phase diagrams that enable quantitative prediction of the effect of &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mi&gt;p&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;O&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; on the melt concentrations of the two ions. Consequently, a novel value of the absorption coefficient constant, pertinent to Ti&lt;sup&gt;4+&lt;/sup&gt; concentration measurement, is proposed. Equilibrium with the solid solution yields segregation coefficients that appear distinct for the two ions. Given their influence on oxygen activity during growth, the effect of surrounding furnace parts, such as graphite casing or Mo crucible, is also important.&lt;/div&gt;&lt;div&gt;Understanding the behavior of Ti&lt;sup&gt;3+&lt;/sup&gt;and Ti&lt;sup&gt;4+&lt;/sup&gt; ions in the grown crystal as a function of pulling time and considering the &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mi&gt;p&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;O&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; levels in the furnace atmosphere, requires the knowledge of solid-state electrochemistry, including the charge carriers and the Al and O vacancies. This foundation allows the development of a physico-chemical model illustrating the evolution of ion valence during growth. Analysis of experimental results from existing literature gives the necessary diffusion coefficients and reaction rate constants. Investigating crystal-atmosphere interaction provides the required boundary condition for solving the problem. The findings exhibit qualitative ag","PeriodicalId":409,"journal":{"name":"Progress in Crystal Growth and Characterization of Materials","volume":"71 2","pages":"Article 100666"},"PeriodicalIF":4.5,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844534","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Role of micro-Raman technique in material characterization of GaN wide bandgap semiconductor: Review 微拉曼技术在GaN宽禁带半导体材料表征中的作用综述
IF 4.5 2区 材料科学 Q1 CRYSTALLOGRAPHY Pub Date : 2025-04-07 DOI: 10.1016/j.pcrysgrow.2025.100665
P. Atheek , P. Puviarasu , S. Munawar Basha , G. Balaji
Gallium Nitride (GaN) materials have unique electronic, optical, and mechanical properties that make them useful for various applications. However, these materials have complex structures and behavior, making it challenging to characterize them. Micro-Raman spectroscopy (MRS) is an appreciatively effective and adaptable method for analyzing the different properties of GaN materials, such as stress, strain, carrier concentration, and phonon lifetime. This review article provides an overview of the principles of MRS and its applications in GaN material characterization. The behavior of E2H vibration modes of GaN material depends on the defects in the epilayer which alters the materials physical properties, such as stress and strain. The A1(LO) vibration mode of longitudinal optical phonons provides information on electrical properties, such as carrier concentration and phonon lifetime. This review explains the MRS use in quantifying the physical and electrical properties of GaN materials over other characterization.
氮化镓(GaN)材料具有独特的电子、光学和机械性能,可用于各种应用。然而,这些材料具有复杂的结构和行为,使其具有挑战性。微拉曼光谱(MRS)是一种非常有效和适应性强的方法,用于分析氮化镓材料的不同性质,如应力、应变、载流子浓度和声子寿命。本文综述了MRS的原理及其在氮化镓材料表征中的应用。氮化镓材料的E2H振动模式的行为取决于脱膜中的缺陷,这些缺陷改变了材料的物理性质,如应力和应变。纵向光学声子的A1(LO)振动模式提供了诸如载流子浓度和声子寿命等电学特性的信息。这篇综述解释了MRS在量化GaN材料的物理和电学性能方面的应用。
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引用次数: 0
Morphology features of β-Ga2O3 bulk crystals by EFG and CZ methods: A review 用EFG和CZ方法研究β-Ga2O3块状晶体的形貌特征
IF 4.5 2区 材料科学 Q1 CRYSTALLOGRAPHY Pub Date : 2024-12-21 DOI: 10.1016/j.pcrysgrow.2024.100658
Mujie Xu , Zining Wang , Rui Wang , Zhihong Yu , Zhenhao Sun , Bo Fu , Yujun Shi
High-quality crystals commonly exhibit regular morphology features and symmetries related to their crystal structures. The recognition of morphology features, especially on the shoulder morphology, will provide crucial guidance for the crystal growth and quality control. Here, the morphology features of β-Ga2O3 bulk crystals were discussed from three aspects of growth technology, orientation of seed crystal as well as pulling and rotation rates. Combined with the theoretical morphology of β-Ga2O3 crystal, the morphology features of β-Ga2O3 bulk crystals under different growth conditions were illuminated and summarized. The hexagonal seed crystal was also demonstrated, and more suitable for the growth of β-Ga2O3 bulk crystals with different principle surfaces by EFG method. The first review in the morphology features will become an important reference for future research on the growth of β-Ga2O3 bulk crystals.
高质量的晶体通常表现出规则的形态特征和与其晶体结构相关的对称性。对晶体形貌特征的识别,特别是对晶肩形貌的识别,将为晶体生长和质量控制提供重要的指导。本文从生长工艺、晶种取向、拉转速率三个方面讨论了β-Ga2O3体晶的形貌特征。结合β-Ga2O3晶体的理论形貌,阐明和总结了β-Ga2O3块体晶体在不同生长条件下的形貌特征。EFG法还证实了六方种子晶体更适合生长具有不同主表面的β-Ga2O3体晶。本文对β-Ga2O3块状晶体的形貌特征进行了初步综述,为今后研究β-Ga2O3块状晶体的生长提供了重要参考。
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引用次数: 0
Metastable zone width of different solute-solvent systems during cooling crystallization: Experimental observations and their interpretation 不同溶质-溶剂体系在冷却结晶过程中的亚稳区宽度:实验观察及其解释
IF 4.5 2区 材料科学 Q1 CRYSTALLOGRAPHY Pub Date : 2024-12-14 DOI: 10.1016/j.pcrysgrow.2024.100657
Keshra Sangwal, Wiesław Z. Polak
Experimental observations of metastable zone width (MSZW) of various solute−solvent systems obtained by cooling crystallization at controlled rates RL are reviewed and interpreted from the standpoint of deterministic theoretical models based on the classical three-dimensional (3D) nucleation theory containing two nucleation parameters: effective solid−solvent interfacial energy γeff and preexponential factor A for nucleation. After a brief introduction to the parameters F and F1 of the models in terms of nucleation parameters of the classical nucleation theory and the effects of additives contained in the solution on the nucleation parameters A and γeff, typical experimental data of MSZW for selected solute−solvent systems are described and discussed according to the models to observe general trends of variations of γeff and A as functions of solution saturation temperature T0 and concentration ci of additives contained in the saturated solutions of different systems. Thereafter the observed general trends of variations of γeff and A as functions of solution saturation temperature T0, solvent and concentration ci of additives contained in the saturated solutions of different systems are discussed. The dimensions of 3D nuclei formed during MSZW of different systems and the limitations and applicability of deterministic models in crystallization processes are then presented and discussed. Finally, a summary of the contents of the review is given.
本文综述了不同溶质-溶剂体系在控制速率RL下冷却结晶得到的亚稳区宽度(MSZW)的实验观测结果,并从确定性理论模型的角度进行了解释,该模型基于经典三维成核理论,包含两个成核参数:有效固-溶剂界面能γeff和成核的指前因子A。根据经典成核理论的成核参数简要介绍了模型的参数F和F1,以及溶液中添加剂对成核参数a和γeff的影响。根据所建立的模型,对所选溶质-溶剂体系的典型实验数据进行了描述和讨论,观察了γ - eff和A随溶液饱和温度T0和不同体系饱和溶液中添加剂浓度ci变化的一般趋势。然后讨论了不同体系饱和溶液中γ - eff和A随溶液饱和温度T0、溶剂和添加剂浓度ci变化的一般趋势。然后讨论了不同体系在结晶过程中形成的三维核的尺寸以及确定性模型在结晶过程中的局限性和适用性。最后,对本文的研究内容进行了总结。
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Progress in Crystal Growth and Characterization of Materials
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