Journal of Alloys and Compounds最新文献_第7页

First-principles investigation of the structural, dynamic, mechanical, and optoelectronic features of novel K3SeBr anti-perovskite for photovoltaic and photocatalytic water splitting (solar-to-hydrogen production) 新型K3SeBr反钙钛矿的结构、动力学、力学和光电特性的第一性原理研究

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds

Pub Date : 2026-01-13 DOI: 10.1016/j.jallcom.2026.186163

Md. Earshad Ali , Karim Kriaa , Md. Nobiul Islam , Md. Shizer Rahman , Noureddine Elboughdiri , Md. Azizur Rahman , Mohamed Benghanem

Anti-perovskite compounds have recently gained attention as lead-free, environmentally friendly, and cost-effective candidates for photovoltaic, optoelectronic, and photocatalysis applications due to their structural stability, tunable electronic characteristics, and high optical performance. In this study, the structural, mechanical, electronic, dynamic, optical, and photocatalytic features of the novel K₃SeBr anti-perovskite were systematically investigated utilizing density functional theory (DFT) with GGA-PBE functional. Structural optimization and phonon frequency analysis confirm that K₃SeBr is dynamically stable, while elastic constants indicate robust mechanical stability with ductile behavior (B/G ≈ 1.923). The compound exhibits a 1.726 eV (PBE) and 2.576 eV (HSE06) direct bandgap (Γ-Γ point), suitable for visible-light absorption and solar-driven photocatalytic water splitting. Optical analysis reveals powerful absorption α ≈ (5–0.5)× 10⁵ cm⁻¹ in the ultraviolet-to-visible light wavelength range, low reflectance (R ≈ 0.04–0.45), and favorable dielectric properties, supporting efficient light harvesting and electron-hole generation. The band edge alignment of the valence and conduction bands in water redox potentials suggests that it is highly efficient for producing hydrogen and oxygen at visible light wavelengths. Furthermore, a novel Al/FTO/SnS₂/K₃SeBr/CuO/Se solar cell was modeled and simulated utilizing SCAPS-1D, achieving an open-circuit voltage (V_o) of 1.1648 V, power conversion efficiency (PCE) of 28.02 %, fill factor (FF) of 82 %, short-circuit current density (J_sc) of 29.369 mA/cm², and theoretically calculated solar-to-hydrogen (STH) efficiency of 28.89 %. According to results, K₃SeBr is a promising candidate for high-performance, eco-friendly, and lead-free solar cells that are photocatalytic water splitting and optoelectronic devices, combining optical, mechanical, and electronic features suitable for next-generation renewable energy technologies.

反钙钛矿化合物由于其结构稳定性、可调谐的电子特性和高光学性能，近年来作为无铅、环保、高性价比的光伏、光电和光催化应用的候选者而受到关注。在这项研究中，利用密度泛函理论（DFT）和GGA-PBE泛函系统地研究了新型K3SeBr抗钙钛矿的结构、机械、电子、动力学、光学和光催化特性。结构优化和声子频率分析证实K3SeBr具有动态稳定性，而弹性常数表明K3SeBr具有良好的力学稳定性和延性（B/G≈1.923）。该化合物具有1.726 eV （PBE）和2.576 eV （HSE06）的直接带隙（Γ-Γ点），适合于可见光吸收和太阳能驱动的光催化水分解。光学分析表明，该材料在紫外至可见光波长范围内具有强大的吸收α≈ （5-0.5）× 105 cm−1，反射率低（R≈0.04-0.45），具有良好的介电性能，支持高效的光捕获和电子空穴生成。水氧化还原电位中价带和导带的带边排列表明，它在可见光波长下产生氢和氧的效率很高。此外，利用scps - 1d对新型Al/FTO/SnS2/K3SeBr/CuO/Se太阳能电池进行了建模和仿真，开路电压（Vo）为1.1648 V，功率转换效率（PCE）为28.02 %，填充因子（FF）为82 %，短路电流密度（Jsc）为29.369 mA/cm2，理论计算的太阳能制氢效率（STH）为28.89 %。根据研究结果，K3SeBr是高性能、环保、无铅太阳能电池的候选者，它是光催化水分解和光电子器件，结合了光学、机械和电子特性，适合下一代可再生能源技术。

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引用次数: 0

Dual-functional surface passivation of MAPbBr3 nanocrystals: Mechanisms of defect and stability enhancement MAPbBr3纳米晶体的双功能表面钝化：缺陷机制和稳定性增强

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds

Pub Date : 2026-01-13 DOI: 10.1016/j.jallcom.2026.186208

Shu Nie , Yi Zhu , Xiangyi Bai , Xiuquan Gu , Xiaoyi Wang , Lei Zhu , Sheng Huang

Organic-inorganic hybrid perovskite nanocrystals (NCs) exhibit outstanding optoelectronic properties, including high photoluminescence quantum yield, tunable bandgap, and high color purity. They hold immense application potential in next-generation optoelectronic fields such as light-emitting diodes, photodetectors, and solar cells. However, their inherent instability and susceptibility to ion migration severely hinder practical implementation. Surface passivation, a key strategy for enhancing perovskite nanocrystal stability, faces the challenge of resisting water molecule intrusion. This work proposes a passivation strategy based on the bifunctional ligand 3-mercaptoacetic acid (MPA). Mediated by MPA, a non-lead metal salt, Zn(CH₃COO)₂, forms a passivation layer on the surface of MAPbBr₃ nanocrystals.Density functional theory (DFT) calculations at the Perdew–Burke–Ernzerhof (PBE) level elucidate this dual-functional mechanism at the molecular level. Molecular electrostatic potential analysis reveals that the sulfur atom in MPA's thiol group (-SH) acts as a nucleophilic center, strongly bonding with Pb^2 + to eliminate surface halide vacancies and passivate interface defects, which is supported by a high adsorption energy of −2.21 eV. Simultaneously, the oxygen atoms in its carboxyl group (-COOH), carrying a strong negative charge, effectively chelate Zn²⁺. This interaction exhibits a lower adsorption energy (−0.037 eV), which helps to lower the deposition barrier and guides the uniform, conformal coverage of Zn(CH₃COO)₂ over the perovskite surface. This interfacial chemical design achieves near-defect-free interface bonding while constructing a dense hydrophobic barrier to address perovskite's water sensitivity—passivated modified nanocrystals maintained over 60 % of their initial photoluminescence intensity after 6 days of pure water immersion, significantly outperforming unmodified pristine nanocrystals. When applied as color conversion and light-absorbing layers in optoelectronic devices: the white light-emitting diode (WLED) achieved 130.6 % NTSC and 97.5 % Rec. 2020 wide color gamut output; the planar solar cell attained 15.1 % power conversion efficiency, a 2.3 % improvement over unmodified devices; The photocurrent response of the ultraviolet detector increased from 9.89 μA/cm² to 11.89 μA/cm², with the light-to-dark current ratio rising from 23 to 61.29. This study provides an innovative approach to ligand engineering for designing high-performance, highly stable perovskite nanomaterials and deepens the understanding of interfacial passivation mechanisms.

有机-无机杂化钙钛矿纳米晶体（NCs）具有优异的光电性能，包括高光致发光量子产率、可调带隙和高颜色纯度。它们在发光二极管、光电探测器、太阳能电池等下一代光电领域具有巨大的应用潜力。然而，它们固有的不稳定性和对离子迁移的易感性严重阻碍了实际应用。表面钝化作为提高钙钛矿纳米晶稳定性的关键策略，面临着抵抗水分子侵入的挑战。本文提出了一种基于双功能配体3-巯基乙酸（MPA）的钝化策略。在MPA的介导下，非铅金属盐Zn(CH3COO)2在MAPbBr3纳米晶体表面形成钝化层。密度泛函理论（DFT）在Perdew-Burke-Ernzerhof （PBE）水平上的计算在分子水平上阐明了这种双功能机制。分子静电势分析表明，MPA的巯基（-SH）中的硫原子充当亲核中心，与Pb2 +强键合，消除了表面卤化物空位和钝化界面缺陷，吸附能高达- 2.21 eV。同时，其羧基（-COOH）上的氧原子携带强负电荷，有效地螯合Zn2+。这种相互作用表现出较低的吸附能（- 0.037 eV），有助于降低沉积屏障，并引导Zn(CH3COO)2在钙钛矿表面的均匀、保形覆盖。这种界面化学设计实现了近乎无缺陷的界面键合，同时构建了致密的疏水屏障，以解决钙钛矿的水敏钝化修饰纳米晶体在纯水浸泡6天后保持超过60% %的初始光致发光强度，显著优于未修饰的原始纳米晶体。当应用于光电子器件的颜色转换和光吸收层时：白光发光二极管（WLED）实现了130.6 % NTSC和97.5 % Rec. 2020宽色域输出；平面太阳能电池获得了15.1 %的功率转换效率，比未修改的设备提高了2.3 %；紫外探测器的光电流响应从9.89 μA/cm²提高到11.89 μA/cm²，光暗比从23提高到61.29。该研究为设计高性能、高稳定性的钙钛矿纳米材料提供了一种创新的配体工程方法，并加深了对界面钝化机制的理解。

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引用次数: 0

Equilibrium dissociation of FeS constructing coordinated modulation of Fe,S co-doping to reduce potential hysteresis 构建Fe，S共掺杂的协调调制以减少潜在的滞后

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds

Pub Date : 2026-01-13 DOI: 10.1016/j.jallcom.2026.186203

Heng-Bin Zhu , Jin-Long Tan , Tian-Ci Li , Xue-Jun Zhai , Jun Nan , Zan Chen , Ren-Qing Lv , Yong-Ming Chai , Bin Dong

The active species CoOOH in Co-based catalysts, which drives the oxygen evolution reaction (OER), can be readily further oxidized to unstable CoO₂ at high potentials, resulting in poor catalytic stability. Interestingly, our work found that the reduction of unstable CoO₂ triggered by a decrease in potential during CV cathode scanning leads to a potential difference with CV anode scanning, resulting in a potential hysteresis effect. This effect indicates the generation of unstable CoO₂. Herein, we report a strategy employing FeS as a dopant for the synthesis of Fe,S-co-doped Co(OH)₂ (denoted as CFSII). When FeS achieves equilibrium dissociation doping, it reduces the formation of S–M bonds, thereby constructing coordinated modulation of Fe,S co-doping. This not only regulates the electronic structure of Co to stabilize the active CoOOH by reducing the potential hysteresis effect, but also induces LOM mechanism. Consequently, the resulting catalyst demands an overpotential of only 267 mV to drive 10 mA cm⁻², while maintaining stable operation for 100 h even at 1 A cm⁻². This work analyzes the generation and reduction of high-valent states using the potential hysteresis effect as an indicator, providing a new direction for thermodynamic stability analysis of active materials.

co基催化剂中的活性物质CoOOH驱动出氧反应（OER），在高电位下容易进一步氧化为不稳定的CoO 2，导致催化稳定性差。有趣的是，我们的工作发现，在CV阴极扫描过程中，由于电位降低而导致的不稳定CoO₂的减少导致了与CV阳极扫描的电位差，从而导致了电位差的滞后效应。这种效应表明产生了不稳定的CoO₂。在此，我们报告了一种利用FeS作为掺杂剂合成Fe， s共掺杂Co(OH) 2（记为CFSII）的策略。当FeS达到平衡离解掺杂时，它减少了S - m键的形成，从而构建了Fe，S共掺杂的协调调制。这不仅可以调节Co的电子结构，通过减少潜在的滞后效应来稳定活性CoOOH，还可以诱发LOM机制。因此，产生的催化剂只需要267 mV的过电位就可以驱动10 mA cm⁻²，同时即使在1 A cm⁻²时也能保持100 h的稳定运行。本工作以潜在迟滞效应为指标分析了高价态的生成和还原，为活性材料的热力学稳定性分析提供了新的方向。

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引用次数: 0

Effects of Fe concentration, cooling rate and sintering conditions on the amorphization and mechanical properties of CoCrFeNiTi high-entropy alloy: A molecular dynamics study Fe浓度、冷却速率和烧结条件对CoCrFeNiTi高熵合金非晶化和力学性能的影响：分子动力学研究

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds

Pub Date : 2026-01-13 DOI: 10.1016/j.jallcom.2026.186189

Xiang Zhu , Xiaokai Zheng , Haitao Wan , Liangliang Chu , Guansuo Dui

This study employs molecular dynamics simulations to systematically investigate the effects of Fe concentration (20 %, 30 %, 40 %), cooling rate (100–0.1 K/ps), and sintering process on the microstructure evolution and mechanical properties of CoCrFeNiTi high-entropy alloys. The results indicate that low Fe concentration and high cooling rates promote the formation of an amorphous structure, resulting in alloys with high strength and high stiffness. In contrast, a high Fe concentration (40 %) combined with a low cooling rate (0.1 K/ps) facilitates the precipitation of BCC and other crystalline phases, leading to reduced strength. Voronoi index analysis reveals the competitive evolution mechanism of ICOS-like, FCC-like, and BCC-like clusters under different conditions. Tensile simulations further demonstrate that amorphous-dominated models exhibit typical elastic-plastic behavior, while the presence of crystalline phases triggers plastic mechanisms such as dislocations and phase transformations. Moreover, the study found that when the sintering temperature reaches 3000 K, the sintering pressure has minimal influence on the final mechanical properties, while it was also revealed that the sintering temperature is critical for the formation of the crystal structure: low-temperature sintering (1500 K, 2000 K) tends to form crystal-amorphous mixed structures and induces significant strain hardening. By regulating Fe content, cooling rate, and sintering process, this research provides a theoretical basis for optimizing the properties of CoCrFeNiTi high-entropy alloys.

本研究采用分子动力学模拟方法，系统研究了Fe浓度（20 %、30 %、40 %）、冷却速率（100-0.1 K/ps）和烧结工艺对CoCrFeNiTi高熵合金组织演变和力学性能的影响。结果表明，低铁浓度和高冷却速率促进了非晶组织的形成，使合金具有高强度和高刚度。相反，高铁浓度（40 %）和低冷却速率（0.1 K/ps）有利于BCC和其他晶相的析出，导致强度降低。Voronoi指数分析揭示了不同条件下类icos、类fcc和类bcc集群的竞争演化机制。拉伸模拟进一步表明，非晶占主导的模型表现出典型的弹塑性行为，而晶体相的存在引发了位错和相变等塑性机制。此外，研究发现，当烧结温度达到3000 K时，烧结压力对最终力学性能的影响最小，同时也揭示了烧结温度对晶体结构的形成至关重要：低温烧结（1500 K, 2000 K）容易形成晶体-非晶混合结构，并诱发显著的应变硬化。本研究通过调节Fe含量、冷却速率和烧结工艺，为优化CoCrFeNiTi高熵合金的性能提供理论依据。

{"title":"Effects of Fe concentration, cooling rate and sintering conditions on the amorphization and mechanical properties of CoCrFeNiTi high-entropy alloy: A molecular dynamics study","authors":"Xiang Zhu , Xiaokai Zheng , Haitao Wan , Liangliang Chu , Guansuo Dui","doi":"10.1016/j.jallcom.2026.186189","DOIUrl":"10.1016/j.jallcom.2026.186189","url":null,"abstract":"<div><div>This study employs molecular dynamics simulations to systematically investigate the effects of Fe concentration (20 %, 30 %, 40 %), cooling rate (100–0.1 K/ps), and sintering process on the microstructure evolution and mechanical properties of CoCrFeNiTi high-entropy alloys. The results indicate that low Fe concentration and high cooling rates promote the formation of an amorphous structure, resulting in alloys with high strength and high stiffness. In contrast, a high Fe concentration (40 %) combined with a low cooling rate (0.1 K/ps) facilitates the precipitation of BCC and other crystalline phases, leading to reduced strength. Voronoi index analysis reveals the competitive evolution mechanism of ICOS-like, FCC-like, and BCC-like clusters under different conditions. Tensile simulations further demonstrate that amorphous-dominated models exhibit typical elastic-plastic behavior, while the presence of crystalline phases triggers plastic mechanisms such as dislocations and phase transformations. Moreover, the study found that when the sintering temperature reaches 3000 K, the sintering pressure has minimal influence on the final mechanical properties, while it was also revealed that the sintering temperature is critical for the formation of the crystal structure: low-temperature sintering (1500 K, 2000 K) tends to form crystal-amorphous mixed structures and induces significant strain hardening. By regulating Fe content, cooling rate, and sintering process, this research provides a theoretical basis for optimizing the properties of CoCrFeNiTi high-entropy alloys.</div></div>","PeriodicalId":344,"journal":{"name":"Journal of Alloys and Compounds","volume":"1053 ","pages":"Article 186189"},"PeriodicalIF":6.3,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145961830","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

Effect of alumina on phase composition, microstructure and thermophysical behavior of strontium hafnate 氧化铝对铪酸锶相组成、微观结构及热物理行为的影响

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds

Pub Date : 2026-01-12 DOI: 10.1016/j.jallcom.2026.186159

Shengyue Gu , Yimin Guo , Bei Xue , Yao Guo , Qian Zhou , Longkang Cong , Linan Gao , Shouyang Zhang

SrHfO₃-based ceramics were developed and investigated within the SrO-Al₂O₃-HfO₂ composite system to identify promising candidates for thermal barrier coating (TBC) applications. SrHfO₃ powders with good crystallinity and precise stoichiometry were synthesized using a solution combustion method. Composite ceramics were synthesized by solid-state method, and the data from the paper were analyzed using scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), thermogravimetric-differential scanning calorimetry (TG-DSC), and other techniques. Due to its low sinterability, the SrHfO₃ ceramic exhibited a density of 5.88 g/cm³ and relatively high porosity, while maintaining a perovskite structure without any abnormal phases. During sintering, Al₂O₃ reacted with SrHfO₃ to form secondary phases, including SrAl₄O₇, SrAl₁₂O₁₉, Sr₃Al₂O₆, and Sr₄Al₂O₇. The incorporation of Al₂O₃ enhanced the sintering behavior and increased the ceramic density, with the highest density of 6.15 g/cm³ achieved at an Al₂O₃:SrHfO₃ molar ratio of 0.2: 1. The thermal expansion coefficient (TEC) decreased with increasing Al₂O₃ content, ranging from 7.86 × 10⁻⁶ K⁻¹ to 10.68 × 10⁻⁶ K⁻¹ over the temperature range of 400–1350°C. Thermal conductivity values ranged from 1.08 W m⁻¹ K⁻¹ to 3.48 W m⁻¹ K⁻¹, with the lowest value of 1.08 W m⁻¹ K⁻¹ observed at an Al₂O₃: SrHfO₃ molar ratio of 0.1: 1. These findings suggest that SrO-Al₂O₃-HfO₂ ceramics with optimized Al₂O₃ additions exhibit excellent thermophysical properties and hold strong potential for next-generation thermal barrier coating applications.

在srhfo3 - al2o3 - hfo2复合体系中开发和研究了srhfo3基陶瓷，以确定热障涂层（TBC）应用的有前途的候选材料。采用溶液燃烧法制备了结晶度好、化学计量精确的SrHfO3粉体。采用固相法合成复合陶瓷，并利用扫描电镜（SEM）、透射电镜（TEM）、x射线衍射（XRD）、热重-差示扫描量热法（TG-DSC）等技术对所得数据进行分析。由于烧结性能较低，SrHfO3陶瓷的密度为5.88 g/cm³，孔隙率较高，同时保持钙钛矿结构，无异常相。烧结过程中，Al2O3与SrHfO3反应形成次生相，包括SrAl4O7、SrAl12O19、Sr3Al2O6和Sr4Al2O7。Al2O3的加入增强了烧结性能，提高了陶瓷密度，当Al2O3与SrHfO3的摩尔比为0.2:1时，陶瓷密度最高，为6.15 g/cm³。在400 ~ 1350℃范围内，随着Al2O3含量的增加，热膨胀系数（TEC）减小，范围为7.86×10-6 K-1 ~ 10.68×10-6 K-1。导热系数为1.08 ~ 3.48 W m-1 K-1，当Al2O3: SrHfO3摩尔比为0.1:1时，导热系数最小，为1.08 W m-1 K-1。这些发现表明，优化Al2O3添加量的SrO-Al2O3-HfO2陶瓷具有优异的热物理性能，具有下一代热障涂层应用的强大潜力。

{"title":"Effect of alumina on phase composition, microstructure and thermophysical behavior of strontium hafnate","authors":"Shengyue Gu , Yimin Guo , Bei Xue , Yao Guo , Qian Zhou , Longkang Cong , Linan Gao , Shouyang Zhang","doi":"10.1016/j.jallcom.2026.186159","DOIUrl":"10.1016/j.jallcom.2026.186159","url":null,"abstract":"<div><div>SrHfO3-based ceramics were developed and investigated within the SrO-Al2O3-HfO2 composite system to identify promising candidates for thermal barrier coating (TBC) applications. SrHfO3 powders with good crystallinity and precise stoichiometry were synthesized using a solution combustion method. Composite ceramics were synthesized by solid-state method, and the data from the paper were analyzed using scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), thermogravimetric-differential scanning calorimetry (TG-DSC), and other techniques. Due to its low sinterability, the SrHfO3 ceramic exhibited a density of 5.88 g/cm³ and relatively high porosity, while maintaining a perovskite structure without any abnormal phases. During sintering, Al2O3 reacted with SrHfO3 to form secondary phases, including SrAl4O7, SrAl12O19, Sr3Al2O6, and Sr4Al2O7. The incorporation of Al2O3 enhanced the sintering behavior and increased the ceramic density, with the highest density of 6.15 g/cm³ achieved at an Al2O3:SrHfO3 molar ratio of 0.2: 1. The thermal expansion coefficient (TEC) decreased with increasing Al2O3 content, ranging from 7.86 × 10−6 K−1 to 10.68 × 10−6 K−1 over the temperature range of 400–1350°C. Thermal conductivity values ranged from 1.08 W m−1 K−1 to 3.48 W m−1 K−1, with the lowest value of 1.08 W m−1 K−1 observed at an Al2O3: SrHfO3 molar ratio of 0.1: 1. These findings suggest that SrO-Al2O3-HfO2 ceramics with optimized Al2O3 additions exhibit excellent thermophysical properties and hold strong potential for next-generation thermal barrier coating applications.</div></div>","PeriodicalId":344,"journal":{"name":"Journal of Alloys and Compounds","volume":"1053 ","pages":"Article 186159"},"PeriodicalIF":6.3,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145954980","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

Architecting a novel duplex microstructure in hot-extruded TiAl alloy and unveiling its deformation behavior 一种新型热挤压TiAl合金双相组织的构建及其变形行为的揭示

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds

Pub Date : 2026-01-12 DOI: 10.1016/j.jallcom.2026.186160

Guang Yang , Ruobing Li , Yonghao Yu , XiaoXiao Yang , Yang Sun , Liang Cheng , Wenjie Song , Seong-Woong Kim

TiAl alloys serve as promising lightweight high-temperature materials for aerospace applications, yet their practical implementation remains constrained by insufficient room-temperature (RT) elongation. This work develops a novel duplex microstructure in TiAl alloy through introducing of dual-phase grains into a hot-extruded matrix. This tailored microstructure comprises lamellar colonies along with distinctive dual-phase grains which consists of an α₂ matrix embedding γ phases with diverse morphologies. Compared to the as-extruded baseline, the developed microstructure increases the RT total fracture elongation from 1.4 % to 2.2 % at a minor cost of about 20 MPa in tensile strength. This mechanical enhancement originates directly from the multi-faceted role of dual-phase grains, which collectively provide grain refinement, a coarsened γ/α₂ phases for facile dislocation slip, and weakened extrusion texture for activating additional slip systems. A notable finding is the active participation of α₂ phase in plastic deformation even at RT. Furthermore, the microstructure demonstrates outstanding high-temperature performance, retaining tensile strengths of 748 MPa at 800°C and 595 MPa at 900°C, while maintaining a high brittle-to-ductile transition temperature above 800°C. This work not only presents a viable microstructural design strategy for advanced TiAl alloys but also provides new insights into the deformation mechanisms of multi-phase intermetallic systems.

TiAl合金在航空航天应用中是一种很有前途的轻质高温材料，但其实际应用仍然受到室温延伸率不足的限制。本工作通过在热挤压基体中引入双相晶粒，在TiAl合金中建立了一种新的双相组织。这种定制的微观结构包括片层集落和独特的双相晶粒，由α2基体嵌入具有不同形态的γ相组成。与挤压状态相比，形成的显微组织将RT总断裂伸长率从1.4%提高到2.2%，而拉伸强度仅降低了约20MPa。这种力学增强直接源于双相晶粒的多方面作用，它们共同提供了晶粒细化、粗化的γ/α2相以促进位错滑移，以及弱化的挤压织构以激活附加滑移系统。值得注意的是，α2相即使在高温下也积极参与塑性变形。此外，该组织表现出优异的高温性能，在800℃和900℃时保持748MPa和595MPa的抗拉强度，同时在800℃以上保持高脆-韧转变温度。这项工作不仅为先进TiAl合金的微观组织设计提供了可行的策略，而且为多相金属间化合物系统的变形机制提供了新的见解。

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引用次数: 0

Remarkable 32.38 % efficient chalcogenide solar cells using two dimensional buffer layer engineering: SCAPS-1D insights 利用二维缓冲层的32.38%高效硫系太阳能电池工程：SCAPS-1D见解

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds

Pub Date : 2026-01-12 DOI: 10.1016/j.jallcom.2026.186149

Abhishek Kumar Srivastava , Manisha Bajpai , C.K. Pandey

In this study, we explore the role of two-dimensional MoS₂ (molybdenum disulfide) and WS₂ (tungsten disulfide) as buffer layers for the first time in the proposed solar structure of FTO/TiO₂/2-D Buffers/CaZrS₃/Cu₂O/Au. SCAPS-1 D simulation was used to obtain chalcogenide layer based solar cell parameters. We successfully observed the enhancement in the power conversion efficiency of the solar module. By optimizing the parameters of the solar module, we demonstrated PCE of 24.94 %, Jsc of 18.610 mA/cm², Voc of 1.556 V, and FF of 86.07 % for WS₂ buffer. We achieved significant performance of solar cell with remarkable PCE of 32.38 %, Jsc of 24.449 mA/cm², Voc of 1.535 V, and FF of 86.23 % for MoS₂ at an optimal value. Subsequently, the temperature, resistance, generation, and recombination were optimized to improve the stability of the solar cell. The simulation results clearly show that incorporating MoS₂ as the interface layer in the solar module leads to a better performance than that without an interface layer. This research article offers a valuable contribution to the field of sustainable photovoltaic technology by conceptualizing and anticipating the development of affordable, non-toxic chalcogenide solar cells.

在这项研究中，我们首次探索了二维MoS2（二硫化钼）和WS2（二硫化钨）作为缓冲层在FTO/TiO2/2-D Buffers/CaZrS3/Cu2O/Au的太阳能结构中的作用。采用SCAPS-1 - D模拟得到了基于硫族化物层的太阳能电池参数。我们成功地观察到太阳能组件的功率转换效率的提高。通过对组件参数的优化，WS2缓冲器的PCE为24.94%，Jsc为18.610mA/cm2， Voc为1.556V， FF为86.07%。在最佳状态下，MoS2的PCE为32.38%，Jsc为24.449mA/cm2， Voc为1.535V， FF为86.23%。随后，对温度、电阻、发电和复合进行了优化，以提高太阳能电池的稳定性。仿真结果清楚地表明，在太阳能组件中加入二硫化钼作为界面层比不添加界面层具有更好的性能。本研究通过概念化和预测可负担、无毒的硫系太阳能电池的发展，为可持续光伏技术领域做出了有价值的贡献。

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引用次数: 0

Effect of tautomerism on the hydrogen storage performance of alkali metal pyridinolates 互变异构对碱金属吡啶酸酯储氢性能的影响

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds

Pub Date : 2026-01-12 DOI: 10.1016/j.jallcom.2026.186148

Alexis Munyentwali , Xingchi Zhou , Jiaquan Guo , Yang Yu , Qijun Pei , Anan Wu , Teng He , Ping Chen

Alkali metal pyridinolates have recently emerged as promising materials for reversible hydrogen storage owing to their high hydrogen capacities, simple synthesis, low cost, air stability, and favorable dehydrogenation thermodynamics. Given that these compounds originate from organic precursors that exhibit tautomerism, this study investigates the effect of tautomeric equilibria on their hydrogen storage performance. Using three positional isomers of lithium pyridinolate as representative model compounds, density functional theory calculations combined with experimental results reveal divergent reactivity patterns. In lithium 2-pyridinolate, the tautomeric equilibrium favors the lithium 2-pyridonate form; however, the intrinsic amide resonance stabilization in this tautomer hinders complete hydrogenation, leading to a stable intermediate that cannot be reversibly dehydrogenated under moderate conditions. Lithium 3-pyridinolate, which exists exclusively in this form, undergoes complete hydrogenation to form lithium 3-piperidinolate; yet this hydrogen-rich compound cannot be efficiently dehydrogenated under moderate conditions because of its high thermodynamic stability. In contrast, lithium 4-pyridinolate can tautomerize to its pyridonate form, but the para-arrangement of the CO and N–Li groups in the latter reduces its stability. As a result, lithium 4-pyridinolate, being the most stable tautomer, undergoes complete hydrogenation to form lithium 4-piperidinolate, which can also be reversibly dehydrogenated with a conversion of 99.6 % at temperatures as low as 100 °C due to its favorable thermodynamics. Overall, this study demonstrates the significance of considering tautomerism in the design of organic-based hydrogen storage materials and presents the lithium 4-pyridinolate/4-piperidinolate pair as a promising new system for reversible hydrogen storage.

碱金属吡啶酸酯具有储氢容量大、合成简单、成本低、空气稳定性好、脱氢热力学好等优点，近年来成为一种很有前途的可逆储氢材料。鉴于这些化合物来源于表现出互变异构的有机前体，本研究探讨了互变异构平衡对其储氢性能的影响。使用三个位置pyridinolate锂作为代表模型化合物的同分异构体,密度泛函理论计算结合实验结果显示不同的反应模式。在2-吡啶酸锂中，互变异构平衡倾向于2-吡啶酸锂的形式；然而，这种互变异构体固有的酰胺共振稳定性阻碍了完全氢化，导致稳定的中间体在中等条件下不能可逆脱氢。仅以这种形式存在的3-吡啶酸锂完全加氢生成3-哌啶酸锂；然而，由于其较高的热力学稳定性，这种富氢化合物在中等条件下不能有效脱氢。相比之下，4-吡啶酸锂可以变异构成吡啶盐形式，但后者中C=O和N-Li基团的平行排列降低了其稳定性。因此，4-吡啶酸锂作为最稳定的互变异构体，经过完全加氢形成4-胡椒酸锂，由于其良好的热力学特性，在低至100℃的温度下，4-哌酸锂也可以以99.6%的转化率可逆脱氢。总之，本研究证明了在设计有机基储氢材料时考虑互变异构的重要性，并提出了4-吡啶酸锂/4-哌啶酸锂对作为一种有前景的可逆储氢新体系。

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引用次数: 0

Gold nanostar@nickel-cobalt layered double hydroxide nanozymes for highly sensitive colorimetric detection of H₂O₂ 金Nanostar@Nickel-Cobalt层状双氢氧化物纳米酶的高灵敏度比色检测h2o₂O₂

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds

Pub Date : 2026-01-12 DOI: 10.1016/j.jallcom.2026.186146

Dongxiao Lu, Xiuyu Li, Xuanxiong Zeng, Lin Yuan, Jinhua Li

Layered double hydroxides (LDHs) are an important class of nanozyme materials widely used for colorimetric detection of H₂O₂, owing to their layered architecture, abundant surface-active sites, and tunable electronic properties. However, individual LDH components often exhibit insufficient nanozyme activity toward the catalytic decomposition of H₂O₂. Here, we report a heterostructured nanozyme comprising gold nanostars intercalated into nickel–cobalt layered double hydroxides (AuSTs@LDH) for H₂O₂ colorimetric detection. The AuSTs@LDH interface markedly enhances electron transfer efficiency associated with the Co^2 + /Co³⁺ redox couple, delivering superior catalytic performance characterized by a markedly low Michaelis-Menten constant (K_m(H₂O₂) = 0.0008 mM), which represents an approximate 80.5 % reduction compared to pristine LDH material. Moreover, the sensing system based on AuSTs@LDH nanozyme enables accurate H₂O₂ detection with a detection limit of 9.72 μM (S/N = 3). The nanozyme exhibits high selectivity and anti-interference ability. In the presence of interferents (aspartic acid, urea, glycine, threonine, and glutamic acid), the variation in the H₂O₂ detection signal intensity is less than 3 %. Notably, integrating the AuSTs@LDH nanozyme with a hydrogel matrix yields a portable detection device, thereby achieving rapid on-site H₂O₂ detection. Overall, this work offers feasible design for high-performance nanozymes and presents a viable solution for H₂O₂ detection in biomedical diagnostics and environmental monitoring.

层状双氢氧化物（LDHs）是一类重要的纳米酶材料，由于其层状结构、丰富的表面活性位点和可调的电子性质，被广泛用于H2O2的比色检测。然而，单个LDH组分往往表现出对H2O2催化分解的纳米酶活性不足。在这里，我们报道了一种异质结构的纳米酶，它包含嵌入镍钴层状双氢氧化物的金纳米星（AuSTs@LDH），用于H2O2比色检测。AuSTs@LDH界面明显提高与二氧化碳相关的电子转移效率+ /二氧化碳+氧化还原电对,提供优越的催化性能具有明显低Michaelis-Menten常数(公里(过氧化氢)= 0.0008毫米),代表一个近似原始的LDH材料相比减少80.5%。此外，基于AuSTs@LDH纳米酶的传感系统能够准确检测H2O2，检测限为9.72μM （S/N = 3）。纳米酶具有高选择性和抗干扰能力。在干扰物（天冬氨酸、尿素、甘氨酸、苏氨酸和谷氨酸）存在的情况下，H2O2检测信号强度的变化小于3%。值得注意的是，将AuSTs@LDH纳米酶与水凝胶基质结合在一起，产生了一种便携式检测装置，从而实现了快速的现场H2O2检测。总的来说，这项工作为高性能纳米酶提供了可行的设计，并为生物医学诊断和环境监测中的H2O2检测提供了可行的解决方案。

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引用次数: 0

A novel Ca3Y2Si3O12:Sm3 + /Eu3+ phosphor with anti-thermal quenching for ratiometric thermometry 用于比例测温的新型抗热猝灭Ca3Y2Si3O12:Sm3+/Eu3+荧光粉

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds

Pub Date : 2026-01-12 DOI: 10.1016/j.jallcom.2026.186178

Xiuying Tian , Yanling Wu , Suhua Wang , Jin Wen , Changyan Ji , Zhi Huang , Fei Luo , Xin Liu , Jing Li , Hongxia Peng , Shuying Zhou , Guowen Li , Hua-Tay Lin

The syntheses of Ca₃Y₂Si₃O₁₂: Sm³⁺/Eu³⁺ phosphors were undertaken in this study via a solid-state reaction for optical thermometry applications. Structural characterization via the use of XRD suggested an orthorhombic silico-carnotite structure, with Sm³⁺ and Eu³⁺ ions effectively incorporating into Y³⁺ sites. Structural analysis further suggested a preferential occupancy of Sm³⁺ and Eu³⁺ ions at A sites within host material of AB₂C₂(SiO₄)₃. The synthesized phosphors exhibited efficient energy transfer (ET) from Sm³⁺ to Eu³⁺, with a mechanism dominated by electric dipole-dipole interaction and a maximum transfer efficiency of 32.3 %. Temperature-dependent photoluminescence studies and corresponding contour maps revealed a unique anti-thermal quenching property of Eu³⁺ at 534 nm, attributed to ⁵D₁→⁷F₁ transition, while the emission of Eu³⁺ at 613 nm, assigned to ⁵D₀→⁷F₂ transition, followed conventional thermal quenching. Leveraging these contrasting thermal responses, an innovative thermometry scheme based on luminescence intensity ratio (LIR) was established. The optimized phosphor displayed a maximum relative sensitivity (Sᵣ) of 0.703 % K⁻¹ at 573 K and δT of 0.711 K at 573 K under 395 nm excitation, surpassing most of the reported thermometric phosphors, which highlighted the great applicational potential of the developed material for optical temperature sensing under high-temperature conditions.

本研究通过固相反应合成了用于光学测温的Ca3Y2Si3O12: Sm3+/Eu3+荧光粉。通过XRD进行的结构表征表明其为正交硅-卡诺岩结构，Sm3+和Eu3+离子有效地结合到Y3+位点上。结构分析进一步表明Sm3+和Eu3+离子优先占据AB2C2(SiO4)3的a位点。所合成的荧光粉具有从Sm3+到Eu3+的高效能量转移（ET）机制，以电偶极子-偶极子相互作用为主，最大转移效率为32.3%。温度相关的光致发光研究和相应的等高线图显示，534nm处的Eu3+具有独特的抗热猝灭特性，归因于5D1→7F1跃迁，而613nm处的Eu3+的发射归因于5D0→7F2跃迁，遵循常规热猝灭。利用这些对比热响应，建立了一种基于发光强度比（LIR）的创新测温方案。在395nm激发下，优化后的荧光粉在573K处的最大相对灵敏度（Sᵣ）为0.703% K-1，在573K处的δT为0.711K，超过了目前报道的大多数测温荧光粉，显示了该材料在高温条件下光学测温方面的巨大应用潜力。

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引用次数: 0