Acta Materialia最新文献_第4页

Quantifying changes to solute segregation behaviour at interfaces in additively manufactured Ti-6Al-4V 增材制造Ti-6Al-4V界面溶质偏析行为的定量变化

IF 9.3 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-06 DOI: 10.1016/j.actamat.2026.121904

Andrew J. Breen , William J. Davids , Hansheng Chen , Han Lin Mai , Keita Nomoto , Xiangyuan Cui , Xiaozhou Liao , Sophie Primig , Simon P. Ringer

Electron powder bed fusion has emerged as a promising additive manufacturing process for producing Ti-6Al-4V components with complex geometries. Although prior work has examined microstructural evolution phenomena including how thermal history influences the prevalence of specific α/α grain boundary misorientation intervariants governed by the Burgers orientation relationship between the α and β phases, the solute segregation behaviour at these interfaces remains poorly understood. This study employs correlative transmission Kikuchi diffraction and atom probe tomography to quantify the Gibbsian interfacial excess of V, Fe, and Al across multiple interfaces in electron powder bed fusion produced Ti-6Al-4V. V and Fe exhibited enrichment, while Al was depleted, with V segregation generally increasing with boundary misorientation. Spatial variations in segregation were observed across interface planes, although no consistent trend with boundary curvature was identified. First-principles calculations were also performed on model α/α grain boundaries to evaluate segregation energetics, confirming a thermodynamic preference for V enrichment and Al depletion. The agreement between experimental observations and theoretical predictions highlights the influence of local defect structures and atomic-scale interactions on segregation behaviour. These findings improve understanding of grain boundary chemistry in additively manufactured Ti alloys and provide a basis for future grain boundary engineering approaches aimed at tailoring interfacial properties.

电子粉末床熔合已成为一种有前途的增材制造工艺，用于生产具有复杂几何形状的Ti-6Al-4V组件。虽然之前的工作已经研究了微观结构演化现象，包括热历史如何影响由α和β相之间的Burgers取向关系控制的特定α/α晶界错取向互变的流行，但这些界面上的溶质偏析行为仍然知之甚少。本研究采用相关透射Kikuchi衍射和原子探针层析成像技术，量化了电子粉末床熔合制备Ti-6Al-4V过程中V、Fe和Al在多个界面上的Gibbsian界面过剩。V和Fe呈现富集，而Al呈现贫态，随着边界取向的错向，V的偏析普遍加剧。在不同的界面面上观察到偏析的空间变化，但没有发现与边界曲率一致的趋势。在模型α/α晶界上进行第一性原理计算来评估偏析能量学，证实了V富集和Al耗尽的热力学偏好。实验观察和理论预测之间的一致性突出了局部缺陷结构和原子尺度相互作用对偏析行为的影响。这些发现提高了对增材制造钛合金晶界化学的理解，并为未来旨在定制界面性能的晶界工程方法提供了基础。

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引用次数: 0

Mechano-electrochemical fabrication of self-supported Ag electrode with Ni surface single atom for hydrogen production Ni表面单原子自支撑银电极的机械电化学制备

IF 9.3 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-05 DOI: 10.1016/j.actamat.2026.121905

Jing-Qian Zhang , Zi-Ang Ma , Cong Xi , Yan Zhang , Wen-Xuan Lv , Chuan-Qi Cheng , Chun-Yan Han , Jing-Jing Wang , Shuang Li , Rui Zhang , Qianjin Guo , Jing Yang , Cun-Ku Dong , Hui Liu , Peng-Fei Yin , Xi-Wen Du

Metastable structures usually possess unique atomic and electronic configurations and thus show high potential on catalyzing chemical reactions. Among various metastable structures, surface single-atom alloys (SSAAs) attract widespread attention due to their ability to expose all dissimilar atoms on the surface, thereby regulating the electronic structure significantly. However, the synthesis of SSAAs remains a challenge due to the lack of effective methodology. Herein, we report a universal mechano-electrochemical technique for the synthesis of various SSAAs. Taking the Ni-Ag system as an example, the mechano-electrochemical process first drives nickel ions into Ag lattice, and then the embedded nickel ions are electrolytic reduced into nickel atoms, which are preferentially stabilized at the outermost surface, leading to the formation of SSAA. The produced self-supported electrode with SSAA exhibits excellent catalytic performance towards hydrogen evolution reaction, surpassing Ni-based catalysts and even Pt/C. This mechano-electrochemical technique can be applied to various immiscible alloy systems for the fabrication of SSAAs and then transform catalytically inert metals into high-performance catalysts.

亚稳态结构通常具有独特的原子和电子构型，因此在催化化学反应方面表现出很大的潜力。在各种亚稳结构中，表面单原子合金（SSAAs）由于能够将表面所有异种原子暴露，从而显著调节电子结构而受到广泛关注。然而，由于缺乏有效的方法，SSAAs的合成仍然是一个挑战。在此，我们报道了一种通用的机械电化学技术来合成各种SSAAs。以Ni-Ag体系为例，机械电化学过程首先驱动镍离子进入Ag晶格，然后嵌入的镍离子被电解还原成镍原子，镍原子优先稳定在最外层表面，从而形成SSAA。制备的SSAA自支撑电极对析氢反应的催化性能优于ni基催化剂，甚至优于Pt/C催化剂。这种机械-电化学技术可以应用于各种非混相合金体系，用于制备SSAAs，然后将催化惰性金属转化为高性能催化剂。

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引用次数: 0

Unraveling the composition-dependent CMAS corrosion resistance in A6B2O17 (A = Hf, Zr; B = Ta, Nb) ceramics: An experimental and first-principles study A6B2O17 （A = Hf, Zr; B = Ta, Nb）陶瓷抗CMAS腐蚀性能的实验与第一性原理研究

IF 9.3 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-05 DOI: 10.1016/j.actamat.2026.121903

Sai Liu , Xiaopeng Hu , Guangsheng Chen , Shenxiang Luo , Yu Zou , Jinwei Guo , Wang Zhu

Despite their promise as candidates for thermal barrier coatings (TBCs), the engineering application of A₆B₂O₁₇ (A = Hf, Zr; B = Ta, Nb) ceramics is currently limited by a lack of comprehensive understanding regarding their CMAS corrosion behavior and underlying mechanisms. This paper addresses this gap by elucidating the governing effects of compositional modulation and corrosion conditions on the CMAS corrosion performance of these ceramics, integrating experimental and first-principles theoretical approaches. The results demonstrate that while all compositions exhibit similar corrosion products and resistance mechanisms, A₆Ta₂O₁₇ (particularly Hf₆Ta₂O₁₇) displays superior corrosion resistance. This enhanced performance is attributed to a combination of factors, including its exceptional thermodynamic stability, reduced Ca²⁺ diffusivity, the significant barrier effect of its dense corrosion product layer, and stronger interfacial bonding strength. Corrosion-induced spallation in Zr₆B₂O₁₇ primarily stems from two factors: the phase transformation of ZrO₂ and an inherently weak interfacial bonding strength. Moreover, while an elevated Ca/Si ratio increases the aggressiveness of CMAS melts, the formation of a dense corrosion product layer on the ceramic surface effectively mitigates this detrimental effect.

尽管A6B2O17 （A = Hf, Zr; B = Ta, Nb）陶瓷有望成为热障涂层（tbc）的候选材料，但由于缺乏对其CMAS腐蚀行为和潜在机制的全面了解，其工程应用目前受到限制。本文通过结合实验和第一性原理理论方法，阐明了成分调制和腐蚀条件对这些陶瓷的CMAS腐蚀性能的控制作用，从而解决了这一空白。结果表明，虽然所有成分的腐蚀产物和耐蚀机理相似，但A6Ta2O17（特别是Hf6Ta2O17）的耐蚀性更强。这种增强的性能归因于多种因素，包括其优异的热力学稳定性，降低的Ca2+扩散率，其致密腐蚀产物层的显著屏障效应，以及更强的界面结合强度。Zr6B2O17的腐蚀剥落主要是由两个因素引起的：ZrO2的相变和固有的弱界面结合强度。此外，虽然Ca/Si比的增加增加了CMAS熔体的侵蚀性，但在陶瓷表面形成的致密腐蚀产物层有效地减轻了这种有害影响。

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引用次数: 0

Precipitation and phase evolution in a Cu-modified near-α titanium alloy designed for additive manufacturing 增材制造用cu改性近α钛合金的析出与相演化

IF 9.3 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-05 DOI: 10.1016/j.actamat.2026.121901

David Obersteiner , Ehsan Farabi , Sabine C. Bodner , Helmut Clemens , Andreas Landefeld , Sophie Primig , Andreas Stark , José L. Neves , Thomas Klein , Michael Musi

Developing lightweight high-temperature materials with excellent oxidation and creep resistance is crucial for improving efficiency in next-generation aerospace and energy systems. Near-α Ti alloys offer a promising balance of high specific strength, thermal stability, as well as oxidation resistance for such applications. However, exploiting their full potential, especially with additive manufacturing (AM), requires a deep understanding of their microstructural evolution under complex thermal conditions including phase transformations and precipitation pathways. Among various alloying strategies, Cu and Si additions show potential to promote grain refinement and enhance mechanical properties in Ti alloys processed by AM. However, the associated precipitation pathways, particularly those of Cu-rich intermetallics, remain largely unexplored in multicomponent near-α Ti systems. This study investigates phase transformations and precipitation behavior in a novel Cu- and Si-containing near-α Ti alloy using in situ high-energy X-ray diffraction (HEXRD) and small-angle X-ray scattering (SAXS), supported by transmission electron microscopy (TEM) and atom probe tomography (APT). Two intermetallic phases, Ti₂Cu and S2-type (Ti,Zr)₆Si₃ silicides, are identified during continuous heating, each exhibiting distinct precipitation kinetics and thermal stability. SAXS reveals Ti₂Cu precipitation already at ∼460 °C, indicating its potential formation at typical service temperatures (up to ∼600 °C). Quench rate experiments show that Ti₂Cu precipitation can be suppressed at cooling rates above 50 °C/s, while forming between 620 and 500 °C at lower rates. These findings enable the design of heat treatments tailored for controlled precipitation and provide a foundation for future alloy development, contributing to improved efficiency and reliability of high-temperature components.

开发具有优异抗氧化和抗蠕变性能的轻质高温材料对于提高下一代航空航天和能源系统的效率至关重要。近α Ti合金为此类应用提供了高比强度，热稳定性和抗氧化性的良好平衡。然而，要充分利用它们的潜力，特别是增材制造（AM），需要深入了解它们在复杂热条件下的微观结构演变，包括相变和沉淀途径。在多种合金化策略中，Cu和Si的加入有促进增材制造钛合金晶粒细化和提高力学性能的潜力。然而，在多组分近α Ti体系中，相关的沉淀途径，特别是富cu金属间化合物的沉淀途径，在很大程度上仍未被探索。本研究利用原位高能x射线衍射（HEXRD）和小角度x射线散射（SAXS），在透射电子显微镜（TEM）和原子探针断层扫描（APT）的支持下，研究了一种新型含Cu和si的近α Ti合金的相变和沉淀行为。在连续加热过程中，鉴定出Ti2Cu和s2型（Ti,Zr）6Si3硅化物两种金属间相，它们均表现出不同的析出动力学和热稳定性。SAXS显示Ti2Cu已经在~ 460°C析出，表明其在典型使用温度（高达~ 600°C）下的潜在形成。淬火速率实验表明，当冷却速率高于50℃/s时，Ti2Cu的析出可以被抑制，而在620 ~ 500℃时，Ti2Cu的析出则以较低的冷却速率形成。这些发现有助于为控制沉淀设计量身定制的热处理，并为未来的合金开发奠定基础，有助于提高高温部件的效率和可靠性。

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引用次数: 0

The behavior of point defects and their impact on the formation of helium bubbles in refractory high-entropy alloys 难熔高熵合金中点缺陷的行为及其对氦泡形成的影响

IF 9.3 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-05 DOI: 10.1016/j.actamat.2026.121900

Jiuxi Yuan , Zhixi Zhu , Qiuhong Zhang , Yuqing Zhao , Ke Jin , Yunfei Xue , Xun Guo

The present study investigates the behavior of point defects and the formation mechanism of helium bubbles in a series of refractory high-entropy alloys (RHEAs), based on first-principles calculations. Compared with elemental V and Nb, all the RHEAs exhibit reduced formation energies for vacancies, substitutional He, and tetrahedral He. Moreover, although the average migration energies for vacancies and tetrahedral He in RHEAs are similar to those in elemental metals, the values exhibit wide and asymmetric distributions with a significant portion extending down to 0 eV, enabling numerous low-barrier pathways. In order to elucidate how defect energies depend on chemical environments and to identify the key elements that modulate the bubble formation, the charge density distributions are calculated, showing that the vacancy formation tends to be promoted by Ti, and suppressed by Nb. He ion irradiation experiments were also carried out to explore the influence of point defect energies on He bubble formation, and confirm that the bubbles in these RHEAs are considerably larger than those in the elemental metals. By comparing several conventional He bubble formation mechanisms, the vacancy and dissociation mechanisms can well correlate the calculated defect energies with the bubble sizes, demonstrating that the low vacancy formation energy and the weak binding energy of He-vacancy pairs could be the key factors that enhance the aggregation of He atoms in RHEAs. This work demonstrates that the understanding of the point defect behavior is necessary to evaluate the irradiation resistance of RHEAs.

本研究基于第一性原理计算研究了一系列难熔高熵合金（RHEAs）中点缺陷的行为和氦泡的形成机制。与元素V和Nb相比，所有RHEAs的空位、取代He和四面体He的形成能都降低了。此外，尽管空位和四面体He在RHEAs中的平均迁移能与元素金属中的相似，但其值表现出宽且不对称的分布，其中很大一部分延伸至0 eV，从而实现了许多低势垒途径。为了阐明缺陷能如何依赖于化学环境，并确定调制气泡形成的关键元素，计算了电荷密度分布，表明Ti促进了空位的形成，Nb抑制了空位的形成。通过He离子辐照实验探讨了点缺陷能对He气泡形成的影响，并证实了这些RHEAs中的气泡明显大于元素金属中的气泡。通过比较几种传统的He气泡形成机制，发现空位和离解机制能很好地将计算的缺陷能与气泡大小相关联，表明低空位形成能和He-空位对的弱结合能可能是RHEAs中He原子聚集增强的关键因素。这项工作表明，了解点缺陷行为对评价RHEAs的耐辐照性是必要的。

{"title":"The behavior of point defects and their impact on the formation of helium bubbles in refractory high-entropy alloys","authors":"Jiuxi Yuan , Zhixi Zhu , Qiuhong Zhang , Yuqing Zhao , Ke Jin , Yunfei Xue , Xun Guo","doi":"10.1016/j.actamat.2026.121900","DOIUrl":"10.1016/j.actamat.2026.121900","url":null,"abstract":"<div><div>The present study investigates the behavior of point defects and the formation mechanism of helium bubbles in a series of refractory high-entropy alloys (RHEAs), based on first-principles calculations. Compared with elemental V and Nb, all the RHEAs exhibit reduced formation energies for vacancies, substitutional He, and tetrahedral He. Moreover, although the average migration energies for vacancies and tetrahedral He in RHEAs are similar to those in elemental metals, the values exhibit wide and asymmetric distributions with a significant portion extending down to 0 eV, enabling numerous low-barrier pathways. In order to elucidate how defect energies depend on chemical environments and to identify the key elements that modulate the bubble formation, the charge density distributions are calculated, showing that the vacancy formation tends to be promoted by Ti, and suppressed by Nb. He ion irradiation experiments were also carried out to explore the influence of point defect energies on He bubble formation, and confirm that the bubbles in these RHEAs are considerably larger than those in the elemental metals. By comparing several conventional He bubble formation mechanisms, the vacancy and dissociation mechanisms can well correlate the calculated defect energies with the bubble sizes, demonstrating that the low vacancy formation energy and the weak binding energy of He-vacancy pairs could be the key factors that enhance the aggregation of He atoms in RHEAs. This work demonstrates that the understanding of the point defect behavior is necessary to evaluate the irradiation resistance of RHEAs.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121900"},"PeriodicalIF":9.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145897760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Formation of four-membered rings in metallic glasses with minor additions 少量添加的金属玻璃中四元环的形成

IF 9.3 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-04 DOI: 10.1016/j.actamat.2026.121897

Sinan Liu , Ruohan Yu , He Zhu , Ao Yan , Haoran Sun , Jiacheng Ge , Gang Sha , Yubin Ke , Huihui Kong , Harald Fuchs , Wei Liu , Yang Ren , Joerg C. Neuefeind , Zhenduo Wu , Lin Gu , Xun-li Wang , Si Lan , Yuqiang Ma

The structural nature of amorphous materials remains a long-standing challenge in condensed matter physics. The emergence of order within disorder has driven significant breakthroughs, including the discovery of quasicrystals and structural motifs in amorphous systems. Among these motifs, ring structures, which exhibit rotational symmetry without translational symmetry, play a crucial role in enabling fractal packing and long-range disorder in network glasses, such as oxide, chalcogenide, and halide systems. However, their universality in simple atomic systems, like metallic glasses, remains unsolved. Here, a four-membered Frank-Kasper (FK) cluster ring structure, denoted as 4M-Ring, has been proposed to be a consistent structural model for a metastable amorphous phase of Cu-Zr-Al-Y bulk metallic glasses. This medium-range structural motif, about 15 Å, is geometrically stable and energetically favorable. The addition of yttrium (Y) as a minor alloying element facilitates the formation of the 4M-Ring by occupying its central position and linking four edge-sharing FK polyhedra. Furthermore, evidence from electron microscopy and small-angle neutron scattering suggests that 4M-Rings organize into a nanoscale network with diffuse interfaces, reducing interfacial energy and enhancing exceptional thermal stability. Our findings suggest the possibility of the presence of novel Frank-Kasper medium-range order in metallic glasses with minor additions and reveal new structural principles that govern amorphous materials.

非晶材料的结构性质一直是凝聚态物理中一个长期存在的挑战。无序中有序的出现推动了重大突破，包括在非晶系统中发现准晶体和结构基序。在这些基序中，环状结构表现出旋转对称而不表现平动对称，在网络玻璃（如氧化物、硫族化物和卤化物系统）的分形堆积和远程无序中起着至关重要的作用。然而，它们在简单原子系统（如金属玻璃）中的普遍性仍未得到解决。本文提出了一个四元Frank-Kasper （FK）簇环结构，记为4m环，作为Cu-Zr-Al-Y块体金属玻璃亚稳非晶相的一致结构模型。这个中等范围的结构基序，大约15 Å，在几何上是稳定的，在能量上是有利的。添加钇(Y)作为次要合金元素，通过占据4m环的中心位置并连接四个共享边的FK多面体，促进了4m环的形成。此外，来自电子显微镜和小角度中子散射的证据表明，4m环组织成具有弥散界面的纳米级网络，降低了界面能并增强了特殊的热稳定性。我们的研究结果表明，在少量添加的金属玻璃中存在新颖的弗兰克-卡斯珀中程有序的可能性，并揭示了控制非晶材料的新结构原理。

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引用次数: 0

Refining hydrogen-dislocation interaction model for thermally activated plasticity in Fe-Cr-Ni austenitic steels: Analyzing stress-dependent activation volume 改进Fe-Cr-Ni奥氏体钢热活化塑性的氢-位错相互作用模型：分析应力相关激活体积

IF 9.3 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-03 DOI: 10.1016/j.actamat.2026.121896

Yuhei Ogawa, Akinobu Shibata

Understanding the role of diffusible solute hydrogen (H) as an obstacle to dislocation glide is essential for elucidating the solid solution-hardening mechanisms induced by H in Fe-Cr-Ni austenitic steels and other face-centered cubic (FCC) alloys. In the present study, we address this issue through an effective use of classical stress relaxation tests with a relatively long duration (∼1000 s) at 295 K. A Type310S (Fe–24Cr–19Ni) austenitic stainless steel was examined after uniformly pre-charging ∼8500 at ppm H under a pressurized high-temperature gaseous H₂ environment. The activation volume, V (i.e., a material volume involved in an elementary obstacle-dislocation interaction), as a function of externally applied stress, was analyzed to probe the impact of H on thermally activated dislocation motion through a field of multiple obstacle types. A unified stress–V relationship was identified for both non- and H-charged specimens, in addition to an H-induced retardation of deformation kinetics under an equivalent stress level. These findings demonstrate that the primary obstacles to dislocation motion are alloying elements (and forest dislocations) even under the presence of H, with H contributing an additional activation barrier to overcome these inherent obstacle types.

了解可扩散溶质氢(H)作为位错滑动障碍的作用，对于阐明H在Fe-Cr-Ni奥氏体钢和其他面心立方（FCC）合金中引起的固溶硬化机制至关重要。在本研究中，我们通过在295 K下有效地使用相对长时间（~ 1000 s）的经典应力松弛试验来解决这个问题。对310s型（Fe-24Cr-19Ni）奥氏体不锈钢在高压高温气体H₂环境下以ppm H均匀预充~ 8500后进行了研究。通过分析激活体积V（即参与基本障碍-位错相互作用的材料体积）作为外应力的函数，探讨H在多障碍类型场中对热激活位错运动的影响。在同等应力水平下，非荷电和荷电试样均存在统一的应力- v关系，以及h诱导的变形动力学延迟。这些发现表明，即使在H存在的情况下，位错运动的主要障碍是合金元素（和森林位错），H提供了额外的激活屏障来克服这些固有的障碍类型。

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引用次数: 0

Dual engine-driven strategy for advanced copper alloy design employing large language models 采用大型语言模型的先进铜合金设计双引擎驱动策略

IF 9.3 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-03 DOI: 10.1016/j.actamat.2025.121886

Fei Tan , Zixuan Zhao , Yanbin Jiang , Wenchao Zhang , Tong Xie , Wei Chen , Muzhi Ma , Yangfan Liu , Yanpeng Ye , Zhu Xiao , Qian Lei , Guofu Xu , Jie Ren , Yuyuan Zhao , Zhou Li

The advanced alloy design relied on machine learning (ML) methods has been widely employed. Nevertheless, the traditional empirical and data-driven methods were generally lack of physical interpretability, which largely misunderstood the underlying mechanisms to hinder the potential applications of models to some extent. Herein, a dual engine-driven alloy design framework is developed by integrating large language models (LLMs) with physics-informed neural networks (PINN). Compared with traditional ML methods, the evolution of microstructure such as phase transition precipitation sequence can be extracted by LLMs to embed into the neural network, thus largely enhancing physical interpretability and accuracy (from 84% to 92%) for models to guide novel alloy design. Taking the Cu-Ni-Sn as a typical example, our proposed strategy screened 234,361 alloys and identified Cu-10Ni-11Sn-0.1In and Cu-7.5Ni-11Sn-0.1In, based on their optimal balance of strength and conductivity. The targeted alloys were then prepared experimentally, which could deliver a tensile strength of 1610MPa and 1441MPa, and an electrical conductivity of 13.34%IACS and 16.73%IACS, respectively, which are superior to the existing Cu-15Ni-8Sn alloy (1379MPa, 8.78%IACS).

基于机器学习方法的先进合金设计已得到广泛应用。然而，传统的经验和数据驱动方法普遍缺乏物理可解释性，这在很大程度上误解了潜在的机制，在一定程度上阻碍了模型的潜在应用。本文通过集成大型语言模型（llm）和物理信息神经网络（PINN），开发了一个双引擎驱动的合金设计框架。与传统的ML方法相比，llm可以提取相变沉淀序列等微观结构的演变并嵌入到神经网络中，从而大大提高了模型的物理可解释性和准确性（从84%提高到92%），从而指导新型合金的设计。以Cu-Ni-Sn合金为例，基于Cu-10Ni-11Sn-0.1In和Cu-7.5Ni-11Sn-0.1In合金的强度和导电性的最佳平衡，筛选了234,361种合金。实验制备的目标合金抗拉强度分别为1610MPa和1441MPa，电导率分别为13.34%和16.73%，优于现有Cu-15Ni-8Sn合金（1379MPa, 8.78%IACS）。

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引用次数: 0

Elastic properties of Ni50Mn27Ga22Fe1 10M martensite with incommensurate lattice modulation 非对称晶格调制Ni50Mn27Ga22Fe1 10M马氏体的弹性性能

IF 9.3 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-03 DOI: 10.1016/j.actamat.2026.121898

A. Sozinov , M. Vinogradova , A. Saren , L. Straka , M. Zelený , R. Chulist , P. Stoklasová , H. Seiner , K. Ullakko

We present an elastic matrix for 10M Ni-Mn-Ga-Fe martensite with incommensurate (IC) lattice modulation and immovable twin boundaries (TBs). The modulation vector

q_{I C} = 0.4136 \cdot q_{110}

for the investigated IC state is located between the values for the commensurate (C) state,

q_{C} = 0.4 \cdot q_{110}

, and the maximum value for IC 10M structures reported in various studies

q_{I C m a x} = (3 / 7) q_{110} = 0.4286 \cdot q_{110}

. The elastic matrix obtained for the IC modulated lattice differs in certain components, especially those related to shear in a/b system, as well as the corresponding Young’s moduli, compared to the values reported for martensite with C modulation. This study presents experimental evidence of internal stability in IC modulated structure, subjected to stresses that significantly exceed the a/b twinning stress (TS) observed in C structures. This study examines the observed differences in the small stress response of C and IC lattices, emphasising the roles of highly mobile a/b TBs and lattice instability near TBs in the C case.

我们提出了一种具有不相称（IC）晶格调制和不可移动孪晶界（TBs）的10M Ni-Mn-Ga-Fe马氏体的弹性矩阵。所研究的IC状态的调制矢量qIC=0.4136·q110位于相应(C)状态的值qC=0.4·q110和各种研究报道的IC 10M结构的最大值qICmax=(3/7)q110=0.4286·q110之间。与C调制马氏体相比，IC调制晶格得到的弹性矩阵在某些分量上有所不同，特别是与a/b系统中的剪切有关的分量，以及相应的杨氏模量。本研究提供了IC调制结构内部稳定性的实验证据，其受到的应力明显超过C结构中观察到的a/b孪晶应力（TS）。本研究考察了C晶格和IC晶格在小应力响应方面的差异，强调了C晶格中高度移动的a/b晶格和晶格不稳定性在TBs附近的作用。

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引用次数: 0

Dislocation transmission across tilt low-angle grain boundaries in BCC Fe: The role of elastic interactions BCC Fe倾斜低角晶界位错传递：弹性相互作用的作用

IF 9.3 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-03 DOI: 10.1016/j.actamat.2026.121899

Shuai Zhang , Zhishun Chen , Zhuoming Xie , Jun Song , Huiqiu Deng , Wangyu Hu , Jie Hou

Low-angle grain boundaries (LAGBs) are often regarded as penetrable interfaces to dislocation motion, yet recent studies suggest they can also act as strong barriers. The origin of this duality remains debated, particularly regarding the role of elastic interactions. Here, large-scale molecular dynamics simulations are employed to investigate dislocation transmission across various tilt LAGBs in BCC Fe. The results show that transmission resistance varies widely with boundary-dislocation geometry. In contrast to the traditional focus on dislocation reactions, our results reveal that elastic interactions between lattice and boundary dislocations also play a crucial role in governing dislocation-LAGB interactions. Screw and screw-like dislocations generate shear stresses that bend GB dislocations and produce strong barriers, whereas edge dislocations lack such stresses and transmit more readily. Consequently, barrier strength increases as the dislocation character angle decreases, with screw dislocations experiencing the strongest resistance. From these insights, we develop an analytical model that quantitatively links net transmission stress to dislocation character, boundary inclination, and boundary misorientation, reproducing the simulation results with excellent agreement. These findings demonstrate that both elastic and non-elastic interactions contribute to dislocation-LAGB interactions and provide a predictive basis for designing materials strengthened by controlled boundary architectures.

低角晶界（LAGBs）通常被认为是位错运动的可穿透界面，但最近的研究表明，它们也可以作为强屏障。这种二元性的起源仍然存在争议，特别是关于弹性相互作用的作用。本文采用大尺度分子动力学模拟研究了BCC Fe中不同倾斜lagb间的位错传递。结果表明，透射电阻随边界位错几何形状的变化较大。与传统的位错反应不同，我们的研究结果表明，晶格和边界位错之间的弹性相互作用在控制位错- lagb相互作用中也起着至关重要的作用。螺旋位错和螺旋形位错产生剪切应力，使GB位错弯曲并产生强屏障，而边缘位错没有这种应力，更容易传递。位错特征角越小，势垒强度越高，其中螺位错阻力最大。根据这些见解，我们开发了一个分析模型，定量地将净透射应力与位错特征、边界倾斜和边界定向错误联系起来，再现了非常一致的模拟结果。这些发现表明，弹性和非弹性相互作用都有助于位错- lagb相互作用，并为设计通过控制边界结构加强的材料提供了预测基础。

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