Acta Materialia最新文献_第7页

Corrigendum to “Nested crystal graph neural networks for modeling chemically complex materials” [Acta Materialia 303 (2026) 121725] “用于化学复杂材料建模的嵌套晶体图神经网络”的勘误表[Acta Materialia 303 (2026) 121725]

IF 9.4 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Acta Materialia

Pub Date : 2026-01-13 DOI: 10.1016/j.actamat.2025.121864

Yiding Wang, Fengpei Zhang, Tianqing Li, Xiangdong Ding, Graeme J. Ackland, Hongxiang Zong, Turab Lookman, Jun Sun

引用次数: 0

Double-tough and ultra-strong ceramics: Leveraging multiscale toughening mechanisms through Bayesian optimization 双韧和超强陶瓷：利用贝叶斯优化的多尺度增韧机制

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

Acta Materialia

Pub Date : 2026-01-13 DOI: 10.1016/j.actamat.2025.121878

Francesco Aiello , Jian Zhang , Johannes C. Brouwer , Michele Cassetta , Mauro Salazar , Diletta Giuntini

An optimization-driven approach is presented to create a “double-tough” ceramic. The material features two main toughening mechanisms – crack deflection in a brick-and-mortar microstructure, and transformation toughening in the mortar – and it is engineered to achieve high strength and fracture toughness levels simultaneously. The material design involves high-strength alumina bricks interconnected via a ceria-stabilized zirconia mortar. Given that the design of the optimal material, featuring multiscale toughening mechanisms, typically requires a laborious trial-and-error approach, a Bayesian optimization framework is proposed to streamline and accelerate the experimental campaign. A Gaussian process is used to emulate the material’s mechanical response, and a cost-aware batch Bayesian optimization is implemented to efficiently identify optimal design process parameters, accounting for the cost of experimentally varying them. This approach expedites the optimization of the material’s mechanical properties. As a result, a bio-inspired all-ceramic composite is developed, exhibiting an exceptional balance between bending strength (

704 MPa

) and fracture toughness (

13.6 MPa

m

^{0.5}

), along with a stress intensity factor at crack initiation of

6.7 MPa

m

^{0.5}

. The material exhibits significantly higher strength than both nacre-like ceramic composites and transformation-toughened zirconia at comparable toughness levels.

提出了一种优化驱动的方法来制造“双韧性”陶瓷。该材料具有两种主要的增韧机制——砂浆微观结构中的裂纹挠曲和砂浆中的相变增韧——并且它的设计可以同时达到高强度和断裂韧性水平。材料设计涉及高强度氧化铝砖，通过铈稳定的氧化锆砂浆连接。考虑到具有多尺度增韧机制的最佳材料的设计通常需要费力的试错方法，提出了贝叶斯优化框架来简化和加速实验活动。采用高斯过程模拟材料的力学响应，采用成本敏感的批量贝叶斯优化，考虑实验变化的成本，有效地识别最优设计工艺参数。这种方法加速了材料机械性能的优化。因此，一种仿生全陶瓷复合材料被开发出来，在弯曲强度（704MPa）和断裂韧性（13.6MPam0.5）之间表现出优异的平衡，以及裂纹起裂时的应力强度因子6.7MPam0.5。在相当的韧性水平上，该材料的强度明显高于珍珠状陶瓷复合材料和相变增韧氧化锆。

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引用次数: 0

Forward versus inverse design of Al-Si-Mg-Cu alloys targeting peak comprehensive mechanical properties: A comparative study integrating computational thermodynamics and active learning 以综合力学性能峰值为目标的Al-Si-Mg-Cu合金正逆设计：基于计算热力学和主动学习的比较研究

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

Acta Materialia

Pub Date : 2026-01-13 DOI: 10.1016/j.actamat.2026.121930

Siyuan Cheng, Wang Yi, Mingzong Zhang, Tianchuang Gao, Lijun Zhang

Realizing theoretical alloy composition design is one of the ultimate goals in the field of materials science. While forward and inverse design are two primary methodological approaches, they are typically employed in isolation, and their consistency remains an open question. In this paper, a systematically comparative study on the two strategies in Al-Si-Mg-Cu alloys was performed by integrating computational thermodynamics and active learning approaches to target peak comprehensive mechanical properties. First, the thermodynamic database for the Al-Si-Mg-Cu system was constructed to elucidate the microstructure evolution of Cu-modified Al-8Si-0.4Mg alloys. The optimal Cu content for peak properties was argued through forward design by considering the qualitative link between microstructure and mechanical properties. Subsequently, the predicted microstructures combined with experimental mechanical properties formed the dataset for the active learning model to quantify microstructure-property relationships. Experimental validation and iterative optimization then enhanced the strength-ductility balance. Both design approaches converged on an Al-8Si-0.4Mg-0.62Cu alloy with peak comprehensive mechanical properties. The enhancement in strength is attributed to the formation of Q-Al₅Cu₂Mg₈Si₆ and θ-Al₂Cu phases, while the reduced ductility results from the brittle θ-Al₂Cu phase segregating along the (Al) grain boundaries. Finally, the advantages and limitations of each design strategy, and their combination, are discussed. Integrating forward and inverse design forms a closed-loop rational framework that synergizes physical modeling with data-driven optimization, thereby enhancing the robustness and interpretability of alloy development.

实现合金成分的理论设计是材料科学领域的终极目标之一。虽然正设计和反设计是两种主要的方法方法，但它们通常是单独使用的，它们的一致性仍然是一个悬而未决的问题。本文通过结合计算热力学和主动学习方法对Al-Si-Mg-Cu合金的峰值综合力学性能进行了系统的比较研究。首先，建立Al-Si-Mg-Cu体系热力学数据库，阐明cu改性Al-8Si-0.4Mg合金的微观组织演变；通过正向设计，考虑微观组织与力学性能之间的定性联系，确定了峰值性能的最佳Cu含量。随后，将预测的微观结构与实验力学性能相结合，形成主动学习模型的数据集，量化微观结构-性能关系。实验验证和迭代优化提高了强度-延性平衡。两种设计方法最终得到了综合力学性能最高的Al-8Si-0.4Mg-0.62Cu合金。强度的提高是由于Q-Al5Cu2Mg8Si6和θ-Al2Cu相的形成，而塑性的降低是由于脆性的θ-Al2Cu相沿（Al）晶界偏析造成的。最后，讨论了每种设计策略的优点和局限性，以及它们的组合。正、逆设计集成形成了一个闭环的合理框架，将物理建模与数据驱动优化协同起来，从而增强了合金开发的鲁棒性和可解释性。

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引用次数: 0

Decoding the role of short-range structural order on magnetic and luminescent properties in entropy-enriched yttrium iron garnets 解析富熵钇铁石榴石的近程结构顺序对磁性和发光性质的影响

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

Acta Materialia

Pub Date : 2026-01-12 DOI: 10.1016/j.actamat.2026.121927

Rubayet Tanveer , Dylan Windsor , Cale Overstreet , Tatenda Kanyowa , Bin Hu , Maik K. Lang , Haixuan Xu , Veerle Keppens , William J. Weber

Two entropy-enriched garnet compositions Y₃Fe₄(ScCrGaAl)₁O₁₂ and Y₃Fe₃(ScCrGaAl)₂O₁₂ were synthesized via the substitution on the Fe³⁺ sublattice in yttrium iron garnet (YIG). Structural characterization via X-ray diffraction (XRD) and Raman spectroscopy confirmed that both materials retain the cubic garnet phase with space group Ia̅3d. To unravel local structural features, synchrotron X-ray pair distribution function (PDF) analysis was performed using relaxed randomly generated structures. These fits reveal that the local site preference of the substituent cations – particularly their occupation of tetrahedral vs. octahedral coordination – govern their characteristic cation-oxygen bond length distributions. The data further support a strong site selectivity for Sc³⁺ and Cr³⁺ toward the larger octahedral environments, likely driven by their ionic radii and crystal field stabilization energies. Strikingly, in the Y₃Fe₄(ScCrGaAl)₁O₁₂ composition, the PDF analysis also uncovered a local order, interpreted as Al³⁺ ions predominantly occupying the tetrahedral sites – a feature remained invisible to both XRD and Raman methods. This local order appears to disrupt long-range magnetic connectivity, fostering spin chain fragmentation and resulting in cluster-glass-like magnetic behavior. Photoluminescence measurements reveal that the incorporation of Cr³⁺ significantly enhances emission intensity with the emergence of local structural ordering partially delocalizing the crystal-field environment.

通过在钇铁石榴石（YIG）中Fe3+亚晶格上的取代，合成了两种富熵石榴石成分Y3Fe4(ScCrGaAl) 1012和Y3Fe3(ScCrGaAl)2O12。通过x射线衍射（XRD）和拉曼光谱的结构表征，证实了两种材料都保留了具有空间基团Ia ~ 3d的立方石榴石相。为了揭示局部结构特征，同步加速器x射线对分布函数（PDF）分析使用松弛随机生成的结构。这些拟合结果表明，取代基阳离子的局部位置偏好——特别是它们占据四面体配位与八面体配位——决定了它们的特征阳离子-氧键长度分布。数据进一步支持Sc +和Cr +在更大的八面体环境中具有很强的位点选择性，这可能是由它们的离子半径和晶体场稳定能驱动的。引人注目的是，在Y3Fe4(ScCrGaAl) 1012组成中，PDF分析还发现了局部顺序，解释为Al3+离子主要占据四面体位点-这一特征在XRD和拉曼方法中都是不可见的。这种局部秩序似乎破坏了远程磁连通性，促进了自旋链的断裂，并导致了团簇玻璃状的磁性行为。光致发光测量表明，Cr³+的掺入显著增强了发射强度，局部结构有序的出现部分地使晶体场环境离域。

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引用次数: 0

Multi-scale structural analysis of swift heavy ion-irradiated ZrO2 and HfO2 离子辐照ZrO2和HfO2的多尺度结构分析

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

Acta Materialia

Pub Date : 2026-01-12 DOI: 10.1016/j.actamat.2026.121926

Alexandre P. Solomon , Eric C. O’Quinn , Cale C. Overstreet , Pascal Simon , Christina Trautmann , Changyong Park , David Sprouster , Gianguido Baldinozzi , Maik K. Lang

The radiation-induced monoclinic-to-tetragonal phase transition in ZrO₂ and HfO₂ has been the subject of many investigations, but the transformation pathways and underlying structural mechanisms are still not well understood. In this study, microcrystalline powder samples of ZrO₂ and HfO₂ were irradiated with 946 MeV and 1470 MeV Au ions to a wide fluence range up to 3 × 10¹³ ions/cm². To characterize beam-induced structural modifications across all spatial length scales, complementary experimental techniques such as synchrotron X-ray diffraction and spallation neutron total scattering were used. The phase evolution of the tetragonal polymorph with increasing ion fluence is accurately described by a heterogeneous track-overlap model that incorporates both direct- and double-impact processes. These damage accumulation processes are an expression of a core-shell ion track morphology that depends on irradiation conditions and target material. Neutron pair distribution function analysis revealed that ion-beam-induced tetragonal ZrO₂ is merely a configurational average of short-range orthorhombic (Pbcn) domains stabilized by a dense network of domain walls. This knowledge is critical for a better understanding of how crystalline-to-crystalline phase transformations proceed at the atomic scale under extreme conditions.

辐射诱导的ZrO2和HfO2的单斜向四方相变已被许多研究，但其转变途径和潜在的结构机制仍不清楚。在本研究中，ZrO2和HfO2的微晶粉末样品分别以946 MeV和1470 MeV的Au离子照射，影响范围可达3×1013 ions/cm2。为了在所有空间长度尺度上表征光束引起的结构修饰，使用了同步加速器x射线衍射和散裂中子总散射等互补实验技术。通过包含直接和双重影响过程的异质轨迹重叠模型，精确地描述了随着离子影响的增加，四方多晶的相演变。这些损伤积累过程是核-壳离子轨迹形貌的一种表达，它取决于辐照条件和靶材料。中子对分布函数分析表明，离子束诱导的方形ZrO2仅是由密集的畴壁网络稳定的短程正交畴的构型平均值。这些知识对于更好地理解在极端条件下原子尺度上晶体到晶体的相变是如何进行的至关重要。

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引用次数: 0

Effects of strain rate and c-axis orientation on microscale α-Ti compression: From kink bands to twinning 应变速率和c轴取向对微尺度α-Ti压缩的影响：从扭结带到孪晶

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

Acta Materialia

Pub Date : 2026-01-11 DOI: 10.1016/j.actamat.2026.121923

Kamila Hamulka , Tijmen Vermeij , Amit Sharma , Renato Pero , Johann Michler , Xavier Maeder

The plastic deformation behavior of high-purity alpha-titanium (α-Ti) single crystals is investigated through micropillar compression experiments over a wide range of strain rates

(10^{- 3} to 10^{3} s^{- 1})

at room temperature. For c - axis compression, where prismatic slip is geometrically unfavorable, two distinct deformation regimes emerge. At low to intermediate strain rates

(\dot{ε} < 10^{2} s^{- 1})

plasticity is governed by a non-classical kink band-type mechanism. Deformation is accommodated within broad, localized bands exhibiting significant continuous lattice rotation and internal

〈 c + a 〉

dislocation structures. These bands lack discrete slip traces and show features distinct from conventional slip or twinning. At higher strain rates

(\dot{ε} \geq 10^{2} s^{- 1})

a transition to deformation twinning is observed, characterized by exhaustive

{11 \bar{2} 2} 〈 \bar{1} \bar{1} 23 〉

twinning and twin-twin interactions. This shift in deformation mode coincides with a notable increase in flow stress. In contrast, for compression perpendicular to the c - axis, plastic deformation is consistently accommodated by prismatic

{10 \bar{1} 0} 〈 11 \bar{2} 0 〉

slip across the entire range of strain rates, without showing any evidence of twinning or kink band formation. Additionally, the flow stress is significantly (7x) lower than that under c - axis loading. This work provides direct experimental evidence of strain rate-induced transitions in deformation mechanisms of α-Ti at the microscale.

通过微柱压缩实验，研究了室温下高纯度α-钛（α-Ti）单晶在应变率（10−3 ~ 103s−1）范围内的塑性变形行为。对于c轴压缩，其中棱柱滑移是几何不利的，两种不同的变形制度出现。在低至中等应变率（ε˙102s−1）下，塑性受非经典扭结带型机制控制。变形被容纳在宽的局部带内，表现出明显的连续晶格旋转和内部< c+a >位错结构。这些条带缺乏离散的滑移痕迹，表现出与常规滑移或孪晶不同的特征。在较高的应变率（ε˙≥102s−1）下，观察到向变形孪晶的转变，其特征是穷极{112¯2}< 1¯1¯23 >孪晶和孪晶相互作用。这种变形模式的转变与流动应力的显著增加相吻合。相反，对于垂直于c轴的压缩，塑性变形在整个应变率范围内始终由棱柱形{101¯0}< 112¯0 >滑移来调节，而没有显示出任何孪生或扭结带形成的证据。此外，流变应力比c轴加载下显著降低（7倍）。本研究为α-Ti微尺度变形机制中应变速率诱导转变提供了直接的实验证据。

{"title":"Effects of strain rate and c-axis orientation on microscale α-Ti compression: From kink bands to twinning","authors":"Kamila Hamulka , Tijmen Vermeij , Amit Sharma , Renato Pero , Johann Michler , Xavier Maeder","doi":"10.1016/j.actamat.2026.121923","DOIUrl":"10.1016/j.actamat.2026.121923","url":null,"abstract":"<div><div>The plastic deformation behavior of high-purity alpha-titanium (α-Ti) single crystals is investigated through micropillar compression experiments over a wide range of strain rates <span><math><mrow><mo>(</mo><mrow><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>3</mn><mspace></mspace></mrow></msup><mtext>to</mtext><mspace></mspace><msup><mrow><mn>10</mn></mrow><mn>3</mn></msup><mspace></mspace><msup><mrow><mi>s</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow><mo>)</mo></mrow></math></span> at room temperature. For <em>c</em> - axis compression, where prismatic slip is geometrically unfavorable, two distinct deformation regimes emerge. At low to intermediate strain rates <span><math><mrow><mo>(</mo><mover><mrow><mi>ε</mi></mrow><mi>˙</mi></mover><mo><</mo><msup><mrow><mn>10</mn></mrow><mn>2</mn></msup><mspace></mspace><msup><mrow><mi>s</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup><mo>)</mo></mrow></math></span> plasticity is governed by a non-classical kink band-type mechanism. Deformation is accommodated within broad, localized bands exhibiting significant continuous lattice rotation and internal <span><math><mrow><mo>〈</mo><mrow><mi>c</mi><mo>+</mo><mi>a</mi></mrow><mo>〉</mo><mspace></mspace></mrow></math></span> dislocation structures. These bands lack discrete slip traces and show features distinct from conventional slip or twinning. At higher strain rates <span><math><mrow><mo>(</mo><mrow><mover><mrow><mi>ε</mi></mrow><mi>˙</mi></mover><mo>≥</mo><msup><mrow><mn>10</mn></mrow><mn>2</mn></msup><mspace></mspace><msup><mrow><mi>s</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow><mo>)</mo></mrow></math></span> a transition to deformation twinning is observed, characterized by exhaustive <span><math><mrow><mrow><mo>{</mo><mrow><mn>11</mn><mover><mn>2</mn><mo>¯</mo></mover><mn>2</mn></mrow><mo>}</mo></mrow><mrow><mo>〈</mo><mrow><mover><mn>1</mn><mo>¯</mo></mover><mover><mn>1</mn><mo>¯</mo></mover><mn>23</mn></mrow><mo>〉</mo></mrow></mrow></math></span> twinning and twin-twin interactions. This shift in deformation mode coincides with a notable increase in flow stress. In contrast, for compression perpendicular to the <em>c</em> - axis, plastic deformation is consistently accommodated by prismatic <span><math><mrow><mrow><mo>{</mo><mrow><mn>10</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>0</mn></mrow><mo>}</mo></mrow><mrow><mo>〈</mo><mrow><mn>11</mn><mover><mn>2</mn><mo>¯</mo></mover><mn>0</mn></mrow><mo>〉</mo></mrow></mrow></math></span> slip across the entire range of strain rates, without showing any evidence of twinning or kink band formation. Additionally, the flow stress is significantly (7x) lower than that under <em>c</em> - axis loading. This work provides direct experimental evidence of strain rate-induced transitions in deformation mechanisms of α-Ti at the microscale.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121923"},"PeriodicalIF":9.3,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145956470","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

Heterogeneous-phase-mediated plastic deformation and phase transformation of titanium upon deviatoric stress 偏应力作用下钛的非均相介导塑性变形与相变

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

Acta Materialia

Pub Date : 2026-01-11 DOI: 10.1016/j.actamat.2026.121909

Bo Li , Chenhui Hu , Kaiyuan Shi , Lei Su , Yizhe Cao , Huiying Liu , Dongxu Hui , Shaodi Wang , Chuanwei Fan , Katsuyoshi Kondoh , Xin Zhang , Shengyin Zhou , Shufeng Li

Deviatoric stress and microstructural imperfections are considered the main reasons for the promotion of phase transformation (PT) of metals at high pressure. However, structural heterogeneity induced by secondary phases will pose challenges for understanding the high-pressure deformation and PT of metallic composites. For instance, anomalies related to kinetic suppression were observed in the forward (α→ω) and reverse (ω→α) transformation of α-Ti confined by TiB upon nonhydrostatic pressure. Here, static/dynamic diamond anvil cells and synchrotron X-ray diffraction were utilized to panoramically resolve the dislocation evolution in plastic flow deformation and strain-induced PT of Ti-TiB microcomposite. Diffraction peak profile analysis reveals a decrease in dislocation density of confined α-Ti from plastic flow (1×10¹⁶ m⁻²) to strain-induced PT (6.7×10¹⁵ m⁻²), accompanied with the activation of ∼60% <a> slip systems and a varying combination of <c> and <c+a>. Long-range internal stress at Ti/TiB interface increases quasi-linearly to a maximum accounting for ∼17% of total pressure as the nonhydrostatic pressure increases. It probably indicates the key role of heterogeneous-stress-partition in lowering local stress required for the dislocation-mediated growth of critical ω nucleus. Furthermore, analytical results demonstrate the kinetics of PT of Ti and Ti-TiB could be well unified through the Levitas’s strain-induced kinetic equation, though their accumulated plastic strain differs by a factor of ∼3. This work shed light on the role of heterogeneous phase in high-pressure deformation and PT of metals and display promising applications such as manipulation of pressure-related strength/plasticity and PT kinetics of metals via compatible second-phases.

偏应力和显微组织缺陷被认为是高压下促进金属相变的主要原因。然而，二次相引起的结构非均质性给金属复合材料的高压变形和PT的研究带来了挑战。例如，在非静水压力作用下，受TiB约束的α- ti在正向（α→ω）和反向（ω→α）转变中观察到与动力学抑制有关的异常。本文采用静态/动态金刚石砧细胞和同步x射线衍射技术，对Ti-TiB微复合材料塑性流动变形和应变诱导PT过程中的位错演化进行了全景解析。衍射峰谱分析显示，受限α-Ti从塑性流动（1×1016 m−2）到应变诱导PT （6.7×1015 m−2）的位错密度有所降低，并伴随着约60%的<；a>；滑移系统的激活以及<；c>；和<；c+a>；的不同组合。随着非静水压力的增加，Ti/TiB界面处的远程内应力呈准线性增加，达到最大值，占总压力的约17%。这可能表明非均质应力分配在降低位错介导的临界ω核生长所需的局部应力方面发挥了关键作用。此外，分析结果表明，通过Levitas应变诱导动力学方程，Ti和Ti- tib的PT动力学可以很好地统一，尽管它们的累积塑性应变差异为~ 3。这项工作揭示了非均相在金属高压变形和PT中的作用，并显示了有前途的应用，如通过兼容的第二相操纵与压力相关的强度/塑性和金属的PT动力学。

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引用次数: 0

Dopant-dependent pore formation in plastic Ag2Se contributing to ultrahigh thermoelectric performance 塑料Ag2Se中依赖掺杂物的孔隙形成有助于超高热电性能

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

Acta Materialia

Pub Date : 2026-01-10 DOI: 10.1016/j.actamat.2026.121917

Zhentao Guo , Lankun Wang , Zihou Xu , Yu-Ke Zhu , Xingyan Dong , Hao Wu , Fengkai Guo , Wei Cai , Jiehe Sui , Zihang Liu

Porous bulk materials demonstrate a diverse range of functional applications, including catalysis, energy storage, and thermal management. However, the available synthesis methods are not applicable or complex for a variety of materials. In this work, we discovered that minor doping induced a compromise between plasticity and porosity in Ag₂Se bulk materials, enabling the general synthesis of high-performance porous thermoelectric materials. Li/Na/Br doping reduces plasticity, increasing initial pores and suppressing plastic flow to yield grain-refined porous structures. Conversely, Cu/In/Te doping sustains/enhances plasticity, resulting in dense microstructures comparable to undoped Ag₂Se. Moreover, Li doping reduces carrier concentration (n_H) through cation vacancy regulation, demonstrated by density functional theory (DFT) calculations. Benefiting from the reduced electrical thermal conductivity from lowered n_H and diminished lattice thermal conductivity via hierarchical phonon scattering, ultralow thermal conductivity of 0.63 W·m^-1·K^-1 is realized at 300 K for Ag_1.95Li_0.05Se. Combined with maintained high power factors, the Ag_1.95Li_0.05Se achieves an exceptionally high average ZT of 0.93 between 300 and 383 K. Our findings have fundamentally changed the synthesis process for thermoelectric materials, providing a new perspective on the role of doping-induced microstructural modulation and advancing the design of high-performance porous materials.

多孔体材料展示了多种功能应用，包括催化、能量储存和热管理。然而，现有的合成方法对多种材料并不适用或复杂。在这项工作中，我们发现少量掺杂诱导Ag2Se块体材料的塑性和孔隙率之间的妥协，使高性能多孔热电材料的一般合成成为可能。Li/Na/Br掺杂降低了塑性，增加了初始孔隙，抑制了塑性流动，形成了晶粒细化的多孔结构。相反，Cu/In/Te掺杂维持/增强了塑性，导致致密的微观结构与未掺杂的Ag2Se相当。此外，通过密度泛函理论（DFT）计算证明，Li掺杂通过阳离子空位调节降低载流子浓度（nH）。在300 K下，Ag1.95Li0.05Se的超低导热系数为0.63 W·m-1·K-1，得益于nH的降低和分层声子散射导致的晶格导热系数的降低。结合保持高功率因数，Ag1.95Li0.05Se在300和383 K之间实现了异常高的平均ZT 0.93。我们的发现从根本上改变了热电材料的合成工艺，为掺杂诱导的微结构调制的作用提供了新的视角，并推进了高性能多孔材料的设计。

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引用次数: 0

Oxidation-induced dissolution initiated from semicoherent δ/matrix interface in Inconel 718 superalloy 由半相干δ/基体界面引发的Inconel 718高温合金的氧化诱导溶解

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

Acta Materialia

Pub Date : 2026-01-10 DOI: 10.1016/j.actamat.2026.121924

Mingzhe Liu , Xiaojia Wei , Yunsong Zhao , Yanhui Chen , Liwei Cao , Weiyi Wu , Xueqiao Li , Xingfei Pei , Ang Li , Lihua Wang , Xiaodong Han

Interfaces such as grain boundaries, phase interfaces, precipitate/matrix interfaces and defect/matrix interfaces disrupt long-range atomic arrangement order and elemental distribution continuity. Reinforcing interfaces to enhance their mechanical performance and corrosion resistance is essential for their application in harsh service environments. The interfaces of numerous alloys have been mechanically enhanced by processing or element control. In most instances, interfaces still serve as initial oxidation sites, degrading the overall properties of the alloy. Hence, improving the corrosion resistance of an interface is still necessary to improve their applicability. In particular, for Inconel 718 alloys, a primary failure scenario is corrosion-induced failure in harsh working environments, such as high-temperature coupled oxygen-rich environments. This type of failure is normally considered to be initiated from the high quantity of δ/matrix phase interfaces. However, the understanding of the oxidation mechanisms and dynamics initiated at the δ/matrix phase interface is still limited because of a lack of in situ high spatial resolution studies. Here, the thermal oxidation behavior of the semicoherent δ/matrix interface in the Inconel 718 alloy is studied via aberration-corrected environmental transmission electron microscopy (ETEM). The dynamic evolution of the two-phase interface down to the atomic scale is revealed via in situ experiments. Preferential oxidation from the δ/matrix phase interface occurs at relatively low temperatures. Moreover, selective oxidation induces mutual mass transfer on both sides of the interface. Combined with the findings from molecular dynamics simulations, the results confirm that the semicoherent δ/matrix boundary exhibits a large lattice misfit and high energy, which ultimately facilitates the preferential oxidation of the interface. This work provides direct experimental data on the stress corrosion of superalloys and offers reference data for material design and improvement.

晶界、相界面、沉淀/基体界面和缺陷/基体界面等界面破坏了原子的长程排列顺序和元素分布的连续性。加强界面以提高其机械性能和耐腐蚀性对于其在恶劣服务环境中的应用至关重要。通过加工或元素控制，许多合金的界面都得到了机械强化。在大多数情况下，界面仍然作为初始氧化位点，降低合金的整体性能。因此，提高界面的耐蚀性仍然是提高其适用性的必要条件。特别是，对于Inconel 718合金，在恶劣的工作环境（如高温富氧耦合环境）中，腐蚀引起的失效是主要的失效情况。这种类型的破坏通常被认为是由大量的δ/基体相界面引起的。然而，由于缺乏原位高空间分辨率的研究，对δ/基体相界面氧化机制和动力学的理解仍然有限。利用环境透射电镜（ETEM）研究了Inconel 718合金中半相干δ/基体界面的热氧化行为。通过原位实验揭示了两相界面在原子尺度上的动态演化。δ/基体相界面的优先氧化发生在相对较低的温度下。此外，选择性氧化诱导了界面两侧的相互传质。结合分子动力学模拟结果，证实了半相干δ/基体界面具有较大的晶格失配和高能量，最终促进了界面的优先氧化。本工作为高温合金的应力腐蚀提供了直接的实验数据，为材料的设计和改进提供了参考数据。

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引用次数: 0

3D perspective on cavity-guided dendritic array evolution in single-crystal superalloys: A novel vectorized analytical model 单晶高温合金中腔导枝晶阵列演化的三维视角：一种新的矢量化分析模型

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

Acta Materialia

Pub Date : 2026-01-10 DOI: 10.1016/j.actamat.2026.121921

Haoyu Zhou , Congjiang Zhang , Chuanxin Shi , Hongbin Yu , Hongda Kang , Yufeng Yang , Weili Ren , Biao Ding , Tianxiang Zheng , Yunbo Zhong , Ang Zhang , Peter K. Liaw

A fundamental mechanism of the dendritic array evolution during the directional solidification (DS) of modern turbine blades remains inadequately understood. This is largely due to the geometric constraints imposed by the complex shell mold, which defines both the external airfoil and internal cooling passages. This work focuses on establishing a model that integrates spiral geometry parameters, temperature gradients, and crystallographic orientations by developing a vectorized analytical framework in 3D Cartesian coordinates. It could quantitatively describe anisotropic dendritic growth kinetics. The results show that temperature gradients along the direction of secondary branches govern the dendrite transformation, leading to the formation of linear dendritic arrays in transverse cross-sections. During the spiral rise, the linear dendritic arrays undergo dynamic directional changes, and newly formed dendrites replace original ones through orientation competition and spatial dominance. The rearrangement of dendritic arrays is orthogonal to the original arrangement. This study clarifies the evolution behavior of dendritic arrays in complex cavities and provides a theoretical foundation for controlling solidification microstructures in single-crystal (SC) blades.

现代涡轮叶片定向凝固过程中枝晶阵列演变的基本机制尚不清楚。这在很大程度上是由于几何约束强加的复杂壳模具，它定义了外部翼型和内部冷却通道。这项工作的重点是建立一个模型，集成螺旋几何参数，温度梯度，并通过开发三维笛卡尔坐标矢量化的分析框架晶体取向。可以定量描述各向异性枝晶生长动力学。结果表明，沿二次分支方向的温度梯度控制了枝晶的转变，导致在横截面上形成线状枝晶阵列。在螺旋上升过程中，线性树突阵列发生动态的方向变化，新形成的树突通过取向竞争和空间优势取代原有的树突。树突阵列的重排与原排列是正交的。该研究阐明了复杂空腔中枝晶阵列的演化行为，为控制单晶叶片凝固组织提供了理论基础。

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