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Atomic configurations of (001)σ stacking disordering defects within σ phase in Ni-based single crystal superalloys ni基单晶高温合金σ相中(001)σ层序缺陷的原子构型
IF 5.6 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-05-01 Epub Date: 2026-02-11 DOI: 10.1016/j.scriptamat.2026.117216
Tianyu Zhang , Wenwen Wang , Wenqi Guo , Haigen Zhao , Xiaoxiang Wu , Yuanhang Gao , Fan Wang , Yanling Pei , Shusuo Li , Shengkai Gong
The σ topologically close-packed phase has long been regarded as detrimental to the mechanical performances of Ni-based single crystal superalloys. However, recent studies indicate that (001)σ stacking disordering defects can mitigate the adverse effects. In this work, the atomic configurations of two distinct types of (001)σ stacking disordering defects are systematically elucidated, and the resulting structural misalignments are quantitatively characterized. These findings reveal the intrinsic nature and geometric features of these defects, advancing the understanding of defect-mediated mechanisms in the σ phase. This work provides new insights into the defect engineering of the σ phase for the tailored design of next-generation Ni-based single crystal superalloys.
长期以来,人们一直认为σ拓扑致密相不利于镍基单晶高温合金的力学性能。然而,最近的研究表明(001)σ堆积无序缺陷可以减轻这些不利影响。本文系统地阐述了两种不同类型的(001)σ堆积无序缺陷的原子构型,并定量地表征了由此产生的结构失调。这些发现揭示了这些缺陷的内在性质和几何特征,促进了对σ相缺陷介导机制的理解。这项工作为下一代ni基单晶高温合金的定制化设计提供了σ相缺陷工程的新见解。
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引用次数: 0
Measurement of mesoscopic hydrostatic residual strain/stress – An emerging possibility 介观静压残余应变/应力的测量——一种新出现的可能性
IF 5.6 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-05-01 Epub Date: 2026-02-12 DOI: 10.1016/j.scriptamat.2026.117214
Vikram Chavan , Anantatamukala Amrutha , Debarna Bhattacharjee , K V Mani Krishna , Namit Pai , Samik Nag , Saurabh Kundu , Somnath Basu , Ajay Singh Panwar , David Fullwood , Indradev Samajdar
High-resolution electron backscattered diffraction (HR-EBSD) is used to estimate deviatoric residual strain/stress on a mesoscopic scale. HR-EBSD, however, does not accurately capture local hydrostatic strain. The latter represents dilatation-contraction of crystal lattices, affecting experimental Kikuchi band widths. Plastic deformation typically leads to diffused Kikuchi bands, making accurate measurements of band width nearly impossible. This study proposed a novel technique of machine learning, ML, enhanced HR-EBSD. The proposed method utilized the CycleGAN algorithm of Artificial Neural Networks. ML-enhanced HR-EBSD patterns enabled realistic measurements, with significant lowering of measurement uncertainties, of mesoscopic hydrostatic strain/stress. Accurate measurements of complete, deviatoric plus hydrostatic, mesoscopic elastic strain/stress tensors thus emerged.
采用高分辨率电子背散射衍射(HR-EBSD)在介观尺度上估计偏馀应变/应力。然而,HR-EBSD不能准确捕获局部静水应变。后者表示晶体晶格的扩张-收缩,影响实验菊池带宽度。塑性变形通常会导致菊池带扩散,使得精确测量频带宽度几乎是不可能的。本研究提出了一种新的机器学习技术,ML,增强HR-EBSD。该方法利用了人工神经网络中的CycleGAN算法。ml增强的HR-EBSD模式实现了细观流体静力应变/应力的实际测量,显著降低了测量不确定性。精确测量完整的、偏静的、细观的弹性应变/应力张量由此出现。
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引用次数: 0
Kinetics of grain growth: the effect of grain boundary engineering in high-Mn austenitic steel 晶粒生长动力学:高锰奥氏体钢晶界工程的影响
IF 5.6 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-05-01 Epub Date: 2026-02-14 DOI: 10.1016/j.scriptamat.2026.117221
Poorna Chander Kokkula , Ravi Ranjan , Sumantra Mandal , Shiv Brat Singh
The current work explores the implications of grain boundary engineering (GBE) on grain growth kinetics in high-Mn steel. Grain boundary engineered and as-forged (AF) specimens, containing ∼63% and ∼30% of low-energy Σ3 boundaries, respectively, were chosen for the grain growth study. Subsequently, isothermal annealing experiments were performed at 1473 K for varying time periods. The electron backscatter diffraction technique was used to characterize grains and grain boundaries in all specimens. The grain size measured using the linear intercept method demonstrates slower grain growth kinetics in GBE specimens as compared to AF specimens. This indicates that replacing a significant proportion of high-energy random high-angle grain boundaries with low-energy Σ3 boundaries would reduce the driving force for grain growth, thereby decreasing the overall grain growth rate. Furthermore, incorporation of grain boundary character distribution into the grain growth model resulted in a better prediction of its influence on grain growth kinetics.
目前的工作是探讨晶界工程(GBE)对高锰钢晶粒生长动力学的影响。晶界工程和锻造(AF)样品分别含有~ 63%和~ 30%的低能Σ3晶界,用于晶粒生长研究。随后,在1473 K下进行了不同时间的等温退火实验。采用电子背散射衍射技术对样品的晶粒和晶界进行了表征。使用线性截距法测量的晶粒尺寸表明,与AF样品相比,GBE样品的晶粒生长动力学较慢。这说明用低能Σ3晶界代替相当大比例的高能随机高角度晶界会降低晶粒生长的驱动力,从而降低晶粒的整体生长速度。此外,在晶粒生长模型中加入晶界特征分布可以更好地预测其对晶粒生长动力学的影响。
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引用次数: 0
Boosting sodium-ion storage kinetics in hard carbon via synergistic si doping modulation of interlayer spacing and crystallite size 通过协同si掺杂调节层间距和晶粒尺寸来提高硬碳中钠离子的储存动力学
IF 5.6 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-05-01 Epub Date: 2026-02-13 DOI: 10.1016/j.scriptamat.2026.117224
Yueying Lin , Jun Zheng , Ming Zhang , Fang Lin , Zhilu Yang , Junwei Li , Jieyuan Wang , Zixiao Li , Kai Zhang , Dan Sun , Chi Chen , Zhongrong Shen
Heteroatom doping effectively modulates hard carbon anodes, yet research remains focused on conventional elements (N, P, S), leaving silicon largely unexplored. This work innovatively employs a hydrosilylation reaction to construct uniformly distributed Si-C/Si-O-C bonds. During carbonization, silicon species synergistically expand the interlayer spacing and refine the graphitic domain size, enhancing disorder and defect density. This creates more active sites and shortens Na+ diffusion paths, boosting plateau capacity and kinetics. Theoretical calculations further demonstrate that after silicon doping, the system exhibits significantly enhanced adsorption energy toward sodium ions along with a notably reduced diffusion barrier, thereby revealing the atomic-scale mechanism underlying the performance improvement. Consequently, the optimized Si-doped hard carbon achieves a high first-cycle Coulombic efficiency of 89.4 % and a dramatically improved reversible capacity of 200.9 mAh g−1 at 3.2 A g−1, versus 15.8 mAh g−1 for the undoped sample. This study validates silicon's synergistic role and offers new insights for designing high-performance sodium-ion battery anodes.
杂原子掺杂有效地调节了硬碳阳极,但研究仍然集中在传统元素(N, P, S)上,使得硅在很大程度上未被探索。这项工作创新性地采用硅氢化反应来构建均匀分布的Si-C/Si-O-C键。在炭化过程中,硅的种类协同作用扩大了层间距,细化了石墨畴的尺寸,增加了无序和缺陷密度。这创造了更多的活性位点,缩短了Na+扩散路径,提高了平台容量和动力学。理论计算进一步表明,硅掺杂后,体系对钠离子的吸附能显著增强,扩散势垒明显降低,从而揭示了性能改善的原子尺度机制。因此,优化后的si掺杂硬碳获得了89.4%的高第一循环库仑效率,并且在3.2 a g−1时显著提高了200.9 mAh g−1的可逆容量,而未掺杂的样品为15.8 mAh g−1。该研究验证了硅的协同作用,并为设计高性能钠离子电池阳极提供了新的见解。
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引用次数: 0
Achieving superior yield strength for medium-entropy FeCoNiAl0.3 alloy through ultrasonically modulating nanoscale precipitates 通过超声调制纳米级析出物,实现中熵FeCoNiAl0.3合金优越的屈服强度
IF 5.6 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-05-01 Epub Date: 2026-02-13 DOI: 10.1016/j.scriptamat.2026.117219
Xu Wang, Jianyuan Wang, Yapeng Zheng, Qiuping Li, Wei Zhai, Bingbo Wei
This study found that superior yield strength in ultrasonically solidified FeCoNiAl0.3 alloy was achieved by inducing high volume fraction of nanoscale precipitates (NPs) without requiring heat treatment. Once ultrasound was applied during solidification, accompanied by the refinement of γ matrix, the radius and volume fraction of L12-structured NPs gradually increased from 1.86 nm and 15.91% to 8.91 nm and 65.22%. Molecular dynamics simulations showed that ultrasound enhanced Al-Ni cluster density in solidifying alloy through promoting Al-Ni ordered atomic pairs formation and accelerating atom diffusion in liquid phase. These numerous clusters increased NPs nucleation rate and further facilitated Ostwald ripening for NPs growth. Superior yield strength as high as 1105 MPa was achieved for FeCoNiAl0.3 alloy, surpassing nearly all as-cast FCC-based M/HEAs and Ni-based alloys both strengthened by L12 precipitates. These NPs contributed an exceptional 830 MPa precipitation strengthening, exceeding those well-designed M/HEAs prepared through rolling and heat treatment.
本研究发现,超声固化FeCoNiAl0.3合金通过诱导高体积分数的纳米级析出物(NPs)而无需热处理即可获得优异的屈服强度。在超声作用下,随着γ基体的细化,l12结构NPs的半径和体积分数从1.86 nm和15.91%逐渐增加到8.91 nm和65.22%。分子动力学模拟表明,超声通过促进Al-Ni有序原子对的形成和加速液相原子扩散,提高了凝固合金中Al-Ni簇密度。这些大量的团簇增加了NPs的成核率,进一步促进了NPs生长的奥斯特瓦尔德成熟。FeCoNiAl0.3合金的屈服强度高达1105 MPa,超过了几乎所有采用L12相强化的铸态fcc基M/HEAs和ni基合金。这些NPs的析出强化强度为830 MPa,超过了通过轧制和热处理制备的精心设计的M/HEAs。
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引用次数: 0
Chromium raises vacancy concentration and promotes grain-boundary Al segregation in Ni–Cr–Al 铬提高Ni-Cr-Al中空位浓度,促进晶界Al偏析
IF 5.6 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-05-01 Epub Date: 2026-02-10 DOI: 10.1016/j.scriptamat.2026.117203
Stephen T.W. Kerr , Keyvan Ferasat , Yasaman Ghaffari , Kevin Daub , Suraj Y. Persaud , Laurent Karim Béland
Chromium additions are known to promote the formation of a protective Al oxide, alumina, in Ni-Cr-Al alloys, a phenomenon known as the third-element effect (TEE). Using atomistic simulations, we show that Cr lowers vacancy formation energies while leaving migration barriers largely unchanged. This reduction in formation energy leads to a strong amplification of equilibrium vacancy concentrations: compared to Ni–4Al, the concentration in Ni–15Cr–4Al is 11 times higher at 1000 C and more than 54 times higher at 480 C. When combined with tracer mobilities, this produces effective diffusion coefficients up to an order of magnitude greater in the ternary alloy. In parallel, Cr promotes aluminum enrichment at grain boundaries, raising Al levels to about one and a half times the bulk concentration across the boundaries studied. These metal-phase mechanisms provide a quantitative route by which Cr facilitates rapid Al delivery to oxidation fronts, complementing oxygen-gettering models and helping explain the TEE, at both high and intermediate homologous temperatures.
已知添加铬可以促进镍铬铝合金中保护性氧化铝的形成,这种现象被称为第三元素效应(TEE)。通过原子模拟,我们发现Cr降低了空位形成能,同时使迁移势垒基本不变。这种地层能量的减少导致平衡空位浓度的强烈增加:与Ni-4Al相比,Ni-15Cr-4Al在1000 °C时的浓度高11倍,在480 °C时的浓度高54倍以上。当与示踪剂迁移率相结合时,在三元合金中产生的有效扩散系数高达一个数量级。与此同时,Cr促进了晶界处的铝富集,将Al水平提高到所研究的晶界处体积浓度的1.5倍。这些金属相机制提供了一种定量途径,通过该途径,Cr促进了Al快速传递到氧化前沿,补充了吸氧模型,并帮助解释了高温和中等同源温度下的TEE。
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引用次数: 0
Strain accommodation by serrated grain boundaries in a Mg alloy 镁合金中锯齿状晶界的应变调节
IF 5.6 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-05-01 Epub Date: 2026-02-12 DOI: 10.1016/j.scriptamat.2026.117217
Zijian Zhang , Lin Yuan , Debin Shan , Gang Fang
Serrated grain boundaries (SGBs) are conventionally viewed as barriers to dislocation motion. However, this study finds that in forged magnesium alloy AZ80A, the SGB segment, as a strain accommodator, generally sustains lower local flow stress than flat grain boundaries. Crystal plasticity finite element simulations, validated by experiments, reveal that the tortuous SGB morphology promotes activation of pyramidal 〈a〉 and 〈c + a〉 slip, thereby enhancing strain accommodation. A strain-accommodation factor, as a weighted measure of non‑basal shear, is defined. Two simple models are established to depict that the strain- accommodation factor increases linearly with grain boundary tortuosity, while the local flow stress decays exponentially with this factor. They quantitatively describe the transition of SGBs from passive dislocation barriers to active strain accommodators. The resulting framework links grain boundary geometry to micromechanical response and provides insights for grain boundary engineering in Mg and other HCP alloys.
锯齿晶界通常被认为是位错运动的障碍。然而,本研究发现,在锻造镁合金AZ80A中,SGB段作为应变调节体,其局部流动应力一般低于平晶界。晶体塑性有限元模拟和实验验证表明,弯曲的SGB形态促进锥体< a >和< c + a >滑移的激活,从而增强应变调节能力。定义了应变调节因子,作为非基底剪切的加权度量。建立了两个简单的模型来描述应变调节因子随晶界弯曲度线性增加,而局部流动应力随该因子呈指数衰减。他们定量地描述了sgb从被动位错屏障到主动应变调节体的转变。由此产生的框架将晶界几何与微力学响应联系起来,并为Mg和其他HCP合金的晶界工程提供了见解。
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引用次数: 0
Quasi-in-situ observation for the plastic deformation response to laser shock peening in LDED Ti6Al4V alloy LDED Ti6Al4V合金激光冲击强化塑性变形响应的准原位观察
IF 5.6 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-05-01 Epub Date: 2026-02-09 DOI: 10.1016/j.scriptamat.2026.117204
Yongxin Zhang , Wei Guo , Junliang Xue , Guoqiang Gao , Ying Zhu , Ming Xu , Yanqiang Liu , Hongqiang Zhang
The plastic deformation response to laser shock peening (LSP) remains unclear in laser directed energy deposited (LDED) Ti6Al4V alloy, especially involving α variant orientations and boundary structures. This work proposed a novel quasi-in-situ observation method to investigate the plastic deformation behavior. Results showed that basal slip exhibited a high sensitivity to LSP load, and micro shear bands formed along V12 variant. Slip transfer capability was affected by the angle of α/α phase boundaries, and widmanstatten at prior β grain boundary had good deformation coordination. This work revealed the microstructure response to LSP load, providing a theoretical foundation for applying LSP on LDED Ti6Al4V alloy.
激光定向能沉积(LDED) Ti6Al4V合金在激光冲击强化(LSP)下的塑性变形响应尚不清楚,特别是涉及α变取向和边界结构时。本文提出了一种新的准原位观测方法来研究塑性变形行为。结果表明:基底滑移对LSP荷载表现出较高的敏感性,基底滑移沿V12变异面形成微剪切带;滑移传递能力受α/α晶界角度的影响,β晶界处的魏氏体具有良好的变形配位性。揭示了LDED Ti6Al4V合金在LSP载荷下的微观结构响应,为LDED Ti6Al4V合金在LDED中的应用提供了理论基础。
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引用次数: 0
Solute diffusion behavior during heat treatment and its impact in Sc-microalloyed Al-Cu system sc -微合金化Al-Cu体系热处理过程中溶质扩散行为及其影响
IF 5.6 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-05-01 Epub Date: 2026-02-14 DOI: 10.1016/j.scriptamat.2026.117229
Bo Zhao , Toushiqul Islam , Jiashi Miao , Zixun Li , Xavier Hebol D. Cruze , Siyu Wu , Ruipeng Li , Mingyuan Ge , Xianghui Xiao , Fernando Camino , Alan Luo , Zhongshu Ren , Zhengtao Gan , Shuaihang Pan
Scandium (Sc) is a promising microalloying element that enhances the strength and thermal stability of aluminum (Al) alloys. However, these benefits are not fully realized in aluminum-copper (Al-Cu) systems, and corrosion resistance often declines due to the complex phase evolution and diffusion behavior of Cu and Sc. To clarify this, solute diffusion behavior and Cu-Sc interaction during heat treatment (HT) were investigated using in situ synchrotron-based transmission x-ray microscopy (TXM), wide-angle x-ray scattering (WAXS), and x-ray absorption near-edge structure (XANES) spectroscopy. The results, supported by electron microscopy, reveal strong Cu-Sc bonding that significantly impedes solute diffusion, leading to inhomogeneous solute distribution and non-uniform precipitation. Moreover, the Al-Cu-Sc eutectic phase exhibits high thermal stability, resisting dissolution even near the matrix liquidus. These findings quantitatively elucidate the sluggish diffusion kinetics of Cu and Sc, which can help redesign HT schedules to improve both mechanical properties and corrosion resistance in Sc-microalloyed Al-Cu alloys.
钪(Sc)是一种很有前途的微合金元素,可以提高铝合金的强度和热稳定性。然而,这些优势在铝铜(Al-Cu)体系中并没有完全实现,并且由于Cu和Sc的复杂相演化和扩散行为,耐腐蚀性经常下降。为了澄清这一点,使用基于原位同步辐射的透射x射线显微镜(TXM),广角x射线散射(WAXS)和x射线吸收近边结构(XANES)光谱研究了热处理(HT)过程中的溶质扩散行为和Cu-Sc相互作用。电镜结果显示,Cu-Sc键的强结合明显阻碍了溶质扩散,导致溶质分布不均匀和析出不均匀。此外,Al-Cu-Sc共晶相具有较高的热稳定性,即使在基体液相附近也能抵抗溶解。这些发现定量地阐明了Cu和Sc的缓慢扩散动力学,有助于重新设计高温处理方案,以提高Sc微合金化Al-Cu合金的力学性能和耐腐蚀性。
{"title":"Solute diffusion behavior during heat treatment and its impact in Sc-microalloyed Al-Cu system","authors":"Bo Zhao ,&nbsp;Toushiqul Islam ,&nbsp;Jiashi Miao ,&nbsp;Zixun Li ,&nbsp;Xavier Hebol D. Cruze ,&nbsp;Siyu Wu ,&nbsp;Ruipeng Li ,&nbsp;Mingyuan Ge ,&nbsp;Xianghui Xiao ,&nbsp;Fernando Camino ,&nbsp;Alan Luo ,&nbsp;Zhongshu Ren ,&nbsp;Zhengtao Gan ,&nbsp;Shuaihang Pan","doi":"10.1016/j.scriptamat.2026.117229","DOIUrl":"10.1016/j.scriptamat.2026.117229","url":null,"abstract":"<div><div>Scandium (Sc) is a promising microalloying element that enhances the strength and thermal stability of aluminum (Al) alloys. However, these benefits are not fully realized in aluminum-copper (Al-Cu) systems, and corrosion resistance often declines due to the complex phase evolution and diffusion behavior of Cu and Sc. To clarify this, solute diffusion behavior and Cu-Sc interaction during heat treatment (HT) were investigated using <em>in situ</em> synchrotron-based transmission x-ray microscopy (TXM), wide-angle x-ray scattering (WAXS), and x-ray absorption near-edge structure (XANES) spectroscopy. The results, supported by electron microscopy, reveal strong Cu-Sc bonding that significantly impedes solute diffusion, leading to inhomogeneous solute distribution and non-uniform precipitation. Moreover, the Al-Cu-Sc eutectic phase exhibits high thermal stability, resisting dissolution even near the matrix liquidus. These findings quantitatively elucidate the sluggish diffusion kinetics of Cu and Sc, which can help redesign HT schedules to improve both mechanical properties and corrosion resistance in Sc-microalloyed Al-Cu alloys.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"277 ","pages":"Article 117229"},"PeriodicalIF":5.6,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187276","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
Phase transformations in cadmium sulfide via high-pressure torsion and improvement in co-catalyst-free photocatalytic water splitting to hydrogen 高压扭转作用下硫化镉的相变及无共催化剂光催化水裂解制氢的改进
IF 5.6 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-04-15 Epub Date: 2026-02-03 DOI: 10.1016/j.scriptamat.2026.117202
Thanh Tam Nguyen , Xavier Sauvage , Kaveh Edalati
Cadmium sulfide (CdS), particularly with a hexagonal phase, is a favorable semiconductor for photocatalytic hydrogen generation; however, its efficiency is limited without co-catalyst addition due to substantial charge recombination. Here, high-pressure torsion (HPT) is used on CdS with the hexagonal phase to generate a transition to the cubic phase with 26 wt% fraction. Treatment with HPT creates abundant sulfur vacancies and interphase boundaries. These vacancy-rich boundaries act as heterojunctions to promote charge separation, leading to a 16-fold enhancement in water-to-hydrogen splitting without co-catalyst addition. These results suggest the potential of HPT as an effective dopant-free route to achieve highly active sulfide photocatalysts.
硫化镉(cd)是一种良好的光催化制氢半导体,特别是具有六方相的硫化镉;然而,由于大量的电荷复合,在没有助催化剂的情况下,其效率受到限制。在这里,高压扭转(HPT)用于具有六边形相的cd,以产生26 wt%分数的立方相转变。HPT处理产生了丰富的硫空位和相间边界。这些富含空位的边界作为异质结促进电荷分离,导致在没有添加助催化剂的情况下,水到氢的分裂提高了16倍。这些结果表明HPT作为一种有效的无掺杂途径获得高活性硫化物光催化剂的潜力。
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引用次数: 0
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