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Reconciling ultrahigh strength and hydrogen embrittlement resistance via discontinuous L12 precipitation in a high-entropy alloy 高熵合金中L12不连续析出对超高强度和抗氢脆性能的调和
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1016/j.actamat.2026.121972
Sang Yoon Song, Tae Jin Jang, Chang-Gi Lee, Dae Cheol Yang, Min Young Sung, Gunjick Lee, Jung Hun Han, Ju-Hyun Baek, Jin-Yoo Suh, Alireza Zargaran, Aparna Saksena, Baptiste Gault, Won-Seok Ko, Se-Ho Kim, Seok Su Sohn
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引用次数: 0
DFT-assisting experimental insights into the thermally grown oxide of thermal barrier coatings with Cr2AlC as the bond coat 以Cr2AlC为粘结层的热障涂层的热生长氧化物的dft辅助实验见解
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1016/j.actamat.2026.121974
Jinze Zhang, Chunzhu Jiang, Xiaodong He, Chuchu Yang, Zhiyao Lu, Kebin Qin, Hang Yin, Yongting Zheng, Guangping Song, Hongming Zhang, Yuelei Bai
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引用次数: 0
CuCoCrRuMo HEA achieving Cl− repulsion and Mg resource recovery in industrial-current-density seawater electrolysis cuccrrumo HEA在工业电流密度海水电解中实现Cl -排斥和镁资源回收
IF 9.3 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1016/j.actamat.2026.121971
Hao He , Zhiyuan Chen , Wansen Ma , Qigang Chen , Qian Li , Xuewei Lv , Jie Dang
Seawater-electrolysis is a promising green method for hydrogen production, but the high corrosiveness of seawater and magnesium hydroxide precipitation during electrolysis quickly deactivate the cathode. Therefore, developing efficient and low-cost electrocatalysts remains a key challenge in this field. Herein, we develop a high-entropy alloy (CuCoCrRuMo HEA) catalyst for seawater electrolysis hydrogen production, simultaneously achieving the recovery of magnesium resources from seawater. The formation of MoO42− during the OER process effectively repels Cl, mitigating catalyst corrosion. Additionally, the Cr2O3 enhances the corrosion resistance of the catalyst. The alloy also facilitates the deposition and recovery of Mg(OH)2 by repelling Mg2+, enabling efficient utilization of seawater resources. In 1 M KOH, the CuCoCrRuMo HEA exhibits overpotentials of 402 mV for HER and 450 mV for OER at the current density of 1000 mA cm−2. In 1 M KOH + 0.5 M NaCl (simulated seawater), the overpotentials decrease to 368 mV for HER and 430 mV for OER. Moreover, sustaining HER and OER performance for 1000 h at the same high current density in 1 M KOH + 0.5 M NaCl. These outstanding electrochemical performances highlight the potential of the CuCoCrRuMo HEA catalyst for efficient and stable seawater electrolysis and the comprehensive utilization of seawater resources.
海水电解是一种很有前途的绿色制氢方法,但电解过程中海水的高腐蚀性和氢氧化镁的沉淀会使阴极迅速失活。因此,开发高效、低成本的电催化剂仍然是该领域的关键挑战。本研究开发了一种用于海水电解制氢的高熵合金(cuccrrumo HEA)催化剂,同时实现了海水中镁资源的回收。在OER过程中形成的MoO42−有效地排斥Cl−,减轻了催化剂的腐蚀。此外,Cr2O3还增强了催化剂的耐腐蚀性。该合金还通过排斥Mg2+,促进了Mg(OH)2的沉积和回收,实现了海水资源的有效利用。在1 M KOH条件下,当电流密度为1000 mA cm−2时,CuCoCrRuMo HEA的HER过电位为402 mV, OER过电位为450 mV。在1 M KOH + 0.5 M NaCl(模拟海水)条件下,HER过电位降至368 mV, OER过电位降至430 mV。此外,在1 M KOH + 0.5 M NaCl中,在相同的高电流密度下,保持HER和OER性能1000小时。这些优异的电化学性能凸显了cuccrrumo HEA催化剂在高效稳定的海水电解和海水资源综合利用方面的潜力。
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引用次数: 0
Operando-spectroscopy Revealing Interfacial Two-coordinated Ordered Water in Electrochemical Activation of Ni(OH)₂ 操作光谱揭示界面双配位有序水在Ni(OH) 2电化学活化中的作用
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1016/j.actamat.2026.121970
Jingjuan Li, Zhiqi Zhu, Taowen Dong, Yuxiang Gao, Aofei Wei, Xiangyu Wu, Binbin Yang, Wenwen Li, Xiaolong Li, Tao Gan, Wei Zhang, Weitao Zheng
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引用次数: 0
Rb(Cd,Zn) 4 As 3 as a new n-type Zintl phase thermoelectric compound Rb(Cd,Zn) 4 As 3是一种新型n型Zintl相热电化合物
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-27 DOI: 10.1016/j.actamat.2026.121968
Keigo Ono, Yosuke Goto, Hidetomo Usui, Masayuki Murata, Satoshi Tsutsui, Kazuhiko Kuroki, Yoichi Kamihara, Chul-Ho Lee
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引用次数: 0
Phase Transition of NaNbO3-Based Antiferroelectric Ceramics: Doping research based on DFT calculation 纳米硼基反铁电陶瓷的相变:基于DFT计算的掺杂研究
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-26 DOI: 10.1016/j.actamat.2026.121967
Yile Yang, Jing Shang, Jinbo Zhang, Pengfan Lv, Jiachen Li, Yiting Hui, Lei Zhang, Min Chen, Shaobin Zhang, Man Yu, Yongping Pu
The practical application in electronic devices of NaNbO3 (NN)-based ceramics by utilizing the antiferroelectric (AFE) behavior is highly limited by its phase instability and insufficient breakdown strength. Traditional approaches rely heavily on extensive experimental validation, and the fundamental mechanisms remain poorly understood. To address these challenges, density functional theory (DFT) calculations were performed in the present study to predict the effects of Sm doping at the A-site of NN on structural and energy variation. The calculated results indicate that Sm doping stabilizes the AFE-R phase by lowering its formation energy relative to the FE-Q and AFE-P phases, revealing a clear preference toward the AFE-R configuration. Guided by theoretical predictions, Na1-xSmxNbO3+δ ceramics were designed and synthesized in this study to verify the calculated results. Experimental results indicate that substitutional doping at the A-site could effectively help to stabilize the AFE-R phase. With the increasing doping concentration, the substitution effect of Sm3+ becomes more pronounced, leading to an enhanced relaxor behavior in the AFE-R phase and resulting in a slim P-E loop, consistent with the larger calculated ∆E values. Additionally, the SmNbO4 phase with low dielectric constant and high breakdown strength gradually precipitates at the grain boundaries, contributing to improved electrical performance of the ceramics. The potential mechanism of the improved breakdown strength and the energy storage performance were further revealed by electron paramagnetic resonance (EPR) and piezoresponse force microscopy (PFM) measurements. These results provide theoretical insights and experimental evidence for the development of lead-free ceramics with high-performance energy storage capabilities.
利用反铁电(AFE)行为制备的纳米bo3 (NN)基陶瓷在电子器件中的实际应用受到相不稳定性和击穿强度不足的严重限制。传统的方法严重依赖于广泛的实验验证,基本机制仍然知之甚少。为了解决这些挑战,本研究采用密度泛函理论(DFT)计算来预测Sm在神经网络a位掺杂对结构和能量变化的影响。计算结果表明,相对于FE-Q和fe - p相,Sm掺杂降低了fe - r相的形成能,从而稳定了fe - r相,显示出明显的偏向于fe - r的构型。在理论预测的指导下,本研究设计并合成了Na1-xSmxNbO3+δ陶瓷,以验证计算结果。实验结果表明,a位的取代掺杂可以有效地稳定fe - r相。随着掺杂浓度的增加,Sm3+的取代效应更加明显,导致af - r相弛豫行为增强,P-E环变细,与较大的计算∆E值一致。此外,具有低介电常数和高击穿强度的SmNbO4相在晶界处逐渐析出,有助于提高陶瓷的电性能。通过电子顺磁共振(EPR)和压电响应力显微镜(PFM)的测量进一步揭示了提高击穿强度和储能性能的潜在机制。这些结果为开发具有高性能储能能力的无铅陶瓷提供了理论见解和实验证据。
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引用次数: 0
A dual-phase strain-transformable zirconium alloy with exceptional yield strength (1.2 GPa) and low elastic modulus (70 GPa) via TWIP and phase reversion 通过TWIP和相还原制备了一种具有优异屈服强度(1.2 GPa)和低弹性模量(70 GPa)的双相应变变形锆合金
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-25 DOI: 10.1016/j.actamat.2026.121966
Junhui Tang, Nicolas Jobit, Agata Sotniczuk, Witold Chromiński, Denis Laillé, Daniel Galy, Philippe Vermaut, Phillippe Castany, Thierry Gloriant, Ju Li, Frédéric Prima, Fan Sun
The present study focuses on the development of a novel Zr-12Nb-3Sn alloy displaying a body-centered tetragonal (BCT) / β dual-phase microstructure and engineered to achieve a superior combination of high strength and low elastic modulus. The BCT phase is shown to play a critical role in enhancing strength without increasing elastic modulus. Comprehensive analyses using in situ straining electron backscatter diffraction (EBSD) experiment and transmission electron microscopy (TEM) were conducted to characterize the microstructure of the BCT phase and the associated deformation mechanisms, including dislocation slip, stress-induced reversion from BCT to β transformation, and mechanical twinning. The present findings reveal that the BCT phase and mechanical twinning both contribute to material strengthening, whereas the stress-induced reversion of the BCT phase to β acts as a mechanism for stress relaxation. As a result, the alloy demonstrates exceptional mechanical performance, achieving a yield strength exceeding 1200 MPa, an elastic modulus of approximately 70 GPa, and an elongation of ∼13%.
本研究的重点是开发一种具有体心四方(BCT) / β双相组织的新型Zr-12Nb-3Sn合金,并通过工程设计实现了高强度和低弹性模量的卓越结合。BCT阶段在不增加弹性模量的情况下对增强强度起关键作用。利用原位应变电子背散射衍射(EBSD)实验和透射电子显微镜(TEM)综合分析了BCT相的微观结构和相关的变形机制,包括位错滑移、应力诱导的BCT向β转变的逆转和机械孪晶。目前的研究结果表明,BCT相和机械孪晶都有助于材料的强化,而应力诱导的BCT相向β的逆转是应力松弛的机制。因此,该合金表现出优异的机械性能,屈服强度超过1200 MPa,弹性模量约为70 GPa,伸长率约为13%。
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引用次数: 0
Tailoring microstructures with mild magnetic-field processing: A case study of CuNiFe alloys 用微磁场加工定制微结构:以CuNiFe合金为例
IF 9.3 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-25 DOI: 10.1016/j.actamat.2026.121965
X. Zhang , C.D. Woodgate , G. Hadjipanayis , J.B. Staunton , L.H. Lewis
Combined experimental and computational investigations of the CuNiFe spinodal system confirm that application of a mild magnetic field during thermal treatment alters elemental redistribution and the resulting microstructure, relative to that obtained from zero-field annealing. Spinodal decomposition of a Cu40Ni42Fe18 alloy was initiated during thermal treatment at 773 K, conducted either under zero field or modest (60 mT) magnetic field conditions for up to 200 h. Periodic (∼10 nm) chemical modulations into Cu-rich and NiFe-rich regions were observed under both conditions, with the amplitude and wavelength of the segregated regions increasing with treatment time. However, magnetic field annealing resulted in a more than twofold increase in the amplitude of elemental modulations relative to zero-field conditions – consistent with enhanced diffusional fluxes during spinodal decomposition – while the modulation wavelength remained largely unaffected. These microstructural differences are reflected in various extrinsic magnetic properties. In parallel, first-principles DFT calculations indicate that long-range ferromagnetic order, as induced by an applied magnetic field, substantially alters the strength and nature of atomic interactions, enhancing the thermodynamic instability of the CuNiFe solid solution. Collectively, these results suggest that incorporating a mild (millitesla-level) magnetic field – distinct from the strong (tesla-level) fields commonly used in prior studies – during thermal processing has the potential to deliver enhanced control of microstructures for targeted engineering outcomes.
结合CuNiFe spinodal系统的实验和计算研究证实,相对于零场退火,在热处理过程中施加弱磁场改变了元素的再分配和最终的微观结构。Cu40Ni42Fe18合金在773 K的温度下,在零场或中等(60 mT)磁场条件下进行了长达200小时的Spinodal分解。在这两种条件下,都观察到富cu和富nife区域的周期性(~ 10 nm)化学调制,分离区域的振幅和波长随着处理时间的增加而增加。然而,磁场退火导致相对于零场条件下元素调制幅度增加了两倍以上,这与spinodal分解期间增强的扩散通量一致,而调制波长基本未受影响。这些微观结构的差异反映在不同的外在磁性能上。与此同时,第一性原理DFT计算表明,在外加磁场的诱导下,远程铁磁有序极大地改变了原子相互作用的强度和性质,增强了CuNiFe固溶体的热力学不稳定性。总的来说,这些结果表明,在热加工过程中加入一个温和的(毫特斯拉级)磁场——不同于之前研究中常用的强(特斯拉级)磁场——有可能为目标工程结果提供增强的微观结构控制。
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引用次数: 0
Fe2CrSi thin film as magnetocaloric refrigerant to liquefy/solidify high-boiling-point harmful organic substances and its associated critical phenomena Fe2CrSi薄膜作为磁热制冷剂液化/固化高沸点有害有机物及其相关临界现象
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-24 DOI: 10.1016/j.actamat.2026.121964
Sourav Mandal, Tapan Kumar Nath
Harmful organic chemical substances require liquefaction or solidification for safe handling, but their high boiling points present significant challenges. Liquefaction of H₂ gas using the magnetocaloric response (MCR) near its boiling point has been proposed, highlighting the need for effective magnetic refrigerants at similar temperatures. This study introduces a potential refrigerant: a 52.4 nm thin film of half-metallic ferromagnetic (HMF) Full-Heusler alloy Fe2CrSi, deposited on a single-crystalline p-type Si <100> wafer via electron-beam physical vapor deposition (EBPVD), aimed at enabling the safe handling of such substances. The thin film exhibits a continuous ‘ferromagnetic-to-paramagnetic phase transition’ above the ‘Curie temperature’ (θCW = + 607.828 K), a ‘second-order magnetic phase transition’ (SOMPT). This HMF film possesses adequate significance for refrigeration and spintronics applications for high ‘relative cooling power’ (‘RCP’) of 380.85 mJ.cm-3 (equivalent to 57.01 J.Kg-1) at a 20 kOe field change; large ‘operating temperature range’ of 78.18 K; low constituent cost; non-toxic elements; zero thermal hysteresis; and high Curie temperature, respectively. The ‘spontaneous magnetization value close to 0 K’, Ms(0), is determined to be 56.868 emu/g (∼ 1.953 µB/f.u.) by extrapolating the Arrott plot to the H/M = 0 axis. It is consistent with the ‘Slater-Pauling (S-P) rule’. Additionally, using Critical Isotherms (CI), ‘Rusbrooke equality’ and ‘Widom-scaling relation’, the most feasible values of its ‘critical exponents’ (α ≈ -1.144, β ≈ 0.735, γ ≈ 1.674 and δ ≈ 3.278), across the film’s SOMPT, are predicted.
有害的有机化学物质需要液化或固化才能安全处理,但它们的高沸点带来了重大挑战。利用沸点附近的磁热响应(MCR)液化h2气体已经被提出,强调需要在相似温度下有效的磁性制冷剂。本研究介绍了一种潜在的制冷剂:通过电子束物理气相沉积(EBPVD)将半金属铁磁(HMF) Full-Heusler合金Fe2CrSi的52.4 nm薄膜沉积在单晶p型Si <;100>;晶圆上,旨在实现此类物质的安全处理。在居里温度(θCW = + 607.828 K)以上,薄膜表现出连续的“铁磁-顺磁相变”,即“二阶磁相变”(SOMPT)。这种HMF薄膜对于380.85 mJ的高“相对冷却功率”(RCP)的制冷和自旋电子学应用具有足够的意义。cm-3(相当于57.01 j.k kg -1)在20koe场变化;78.18 K的大工作温度范围;组成成本低;无毒的元素;零热滞后;和高居里温度。通过向H/M = 0轴外推Arrott图,确定接近0 K的自发磁化值Ms(0)为56.868 emu/g(~ 1.953µB/f.u.)。这符合“Slater-Pauling (S-P)规则”。此外,利用临界等温线(CI)、“Rusbrooke等式”和“widom尺度关系”,预测了整个电影SOMPT的“临界指数”(α≈-1.144,β≈0.735,γ≈1.674和δ≈3.278)的最可行值。
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引用次数: 0
Ice crystals under terrestrial and microgravity conditions: Experiments versus theory for tip velocity and tip radius 陆地和微重力条件下的冰晶:尖端速度和尖端半径的实验与理论
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-24 DOI: 10.1016/j.actamat.2026.121959
Dmitri V. Alexandrov, Irina E. Koroznikova, Alexandra E. Glebova, Liubov V. Toropova
Based on a number of experiments carried out in microgravity and terrestrial conditions, we demonstrate that the shape of ice dendrite tips sufficiently differs from an elliptical paraboloid. To describe the stable growth mode of such crystals, we apply Geometrically Morphological Theory (Acta Mater. 296 (2025), 121232), Boundary Integral Method (Physica A 469 (2017), 420) and Selection Criterion (Phys. Rep. 1085 (2024) 1). This enables us to theoretically obtain the dendrite tip velocity <span><span style=""></span><span data-mathml='<math xmlns="http://www.w3.org/1998/Math/MathML"><mi is="true">V</mi></math>' role="presentation" style="font-size: 90%; display: inline-block; position: relative;" tabindex="0"><svg aria-hidden="true" focusable="false" height="1.971ex" role="img" style="vertical-align: -0.235ex;" viewbox="0 -747.2 769.5 848.5" width="1.787ex" xmlns:xlink="http://www.w3.org/1999/xlink"><g fill="currentColor" stroke="currentColor" stroke-width="0" transform="matrix(1 0 0 -1 0 0)"><g is="true"><use xlink:href="#MJMATHI-56"></use></g></g></svg><span role="presentation"><math xmlns="http://www.w3.org/1998/Math/MathML"><mi is="true">V</mi></math></span></span><script type="math/mml"><math><mi is="true">V</mi></math></script></span> and tip radius <span><span style=""></span><span data-mathml='<math xmlns="http://www.w3.org/1998/Math/MathML"><msub is="true"><mrow is="true"><mi is="true">R</mi></mrow><mrow is="true"><mn is="true">1</mn></mrow></msub></math>' role="presentation" style="font-size: 90%; display: inline-block; position: relative;" tabindex="0"><svg aria-hidden="true" focusable="false" height="2.317ex" role="img" style="vertical-align: -0.582ex;" viewbox="0 -747.2 1213.4 997.6" width="2.818ex" xmlns:xlink="http://www.w3.org/1999/xlink"><g fill="currentColor" stroke="currentColor" stroke-width="0" transform="matrix(1 0 0 -1 0 0)"><g is="true"><g is="true"><g is="true"><use xlink:href="#MJMATHI-52"></use></g></g><g is="true" transform="translate(759,-150)"><g is="true"><use transform="scale(0.707)" xlink:href="#MJMAIN-31"></use></g></g></g></g></svg><span role="presentation"><math xmlns="http://www.w3.org/1998/Math/MathML"><msub is="true"><mrow is="true"><mi is="true">R</mi></mrow><mrow is="true"><mn is="true">1</mn></mrow></msub></math></span></span><script type="math/mml"><math><msub is="true"><mrow is="true"><mi is="true">R</mi></mrow><mrow is="true"><mn is="true">1</mn></mrow></msub></math></script></span> in the basal plane during the same experiment as the functions of liquid undercooling. Analyzing all available experimental data on the measurements of <span><span style=""></span><span data-mathml='<math xmlns="http://www.w3.org/1998/Math/MathML"><mi is="true">V</mi></math>' role="presentation" style="font-size: 90%; display: inline-block; position: relative;" tabindex="0"><svg aria-hidden="true" focusabl
基于在微重力和地面条件下进行的大量实验,我们证明了冰枝晶尖端的形状与椭圆抛物面有很大的不同。为了描述这种晶体的稳定生长模式,我们应用了几何形态理论(物质学报296(2025),121232),边界积分法(物理学报A 469(2017), 420)和选择准则(物理学报A 469(2017), 420)。众议员1085(2024)1)。这使得我们可以在与液体过冷函数相同的实验中,理论上得到基面上枝晶尖端速度VV和尖端半径R1R1。分析了所有可用的VV和R1R1测量的实验数据,确定了热平衡方程中的积分极限,并表明在过冷的正常水和重水中生长的冰晶尖端接近0.2 r10.21 r1。我们证明了我们的方法在基面上的选择准则的实验数据的散射范围内符合可解性理论。总的来说,开发的方法描述了我们在微重力和地面上已知的冰晶生长的所有实验数据,同时测量了VV和R1R1。
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