Acta Materialia最新文献_第7页

Corrigendum to “Computational Thermodynamics and Its Applications” [Acta Materialia 200 (2020) 745-792] “计算热力学及其应用”的勘误表[材料学报200 (2020)745-792]

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

Acta Materialia

Pub Date : 2025-12-24 DOI: 10.1016/j.actamat.2025.121814

Zi-Kui Liu

引用次数: 0

Eigenstrain tomography: full-field residual stress reconstruction via polycrystalline diffraction projections 特征应变层析成像：基于多晶衍射投影的全场残余应力重建

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

Acta Materialia

Pub Date : 2025-12-24 DOI: 10.1016/j.actamat.2025.121872

Fatih Uzun, Alexander M. Korsunsky

Residual stresses play a critical role in the performance and integrity of engineering components, yet their three-dimensional characterization remains a long-standing challenge. Eigenstrain-based and tomographic reconstruction methods for residual stress characterization have each advanced this field, but along independent paths: the former embeds experimental data within mechanics-based inverse formulations, while the latter recovers internal fields from projection data. Both approaches, however, face inherent limitations when applied independently. Eigenstrain tomography unifies these perspectives in a mechanics-informed framework. It determines each eigenstrain tensor component’s contribution to the measured residual elastic strain from axial lattice-strain measurements obtained from two-dimensional polycrystalline diffraction projections, and reconstructs a physically admissible three-dimensional residual stress and strain fields that include all tensor components and is consistent with the measured data and mechanical constraints. In the present implementation, the input data are restricted to the axial lattice-strain component parallel to the rotation axis, corresponding to a tomography configuration based on a single measured strain component, although the formulation remains directly extendable to multiple components when such measurements are available. The reconstruction process utilizes a continuum-mechanics framework that enforces equilibrium and total-strain compatibility to ensure physically consistent fields. This study demonstrates the approach on laser powder bed fusion additive-manufacturing specimens of the CM247LC superalloy and the AlSi7Mg alloy, with validation against neutron diffraction, synchrotron diffraction, and the contour method.

残余应力在工程部件的性能和完整性中起着至关重要的作用，但其三维表征仍然是一个长期存在的挑战。基于特征应变的残余应力表征和层析重建方法都在这一领域取得了进展，但它们各自沿着独立的路径：前者将实验数据嵌入基于力学的逆公式中，而后者从投影数据中恢复内部场。然而，这两种方法在单独应用时都面临固有的局限性。特征应变层析成像将这些观点统一在一个力学信息框架中。它从二维多晶衍射投影获得的轴向晶格应变测量中确定每个特征应变张量分量对测量的残余弹性应变的贡献，并重建物理上允许的三维残余应力和应变场，包括所有张量分量，并与测量数据和力学约束相一致。在目前的实施中，输入数据被限制为平行于旋转轴的轴向晶格应变分量，对应于基于单个测量应变分量的层析配置，尽管当这种测量可用时，该公式仍然可以直接扩展到多个分量。重建过程利用连续力学框架，强制平衡和总应变兼容性，以确保物理一致的场。本文介绍了激光粉末床熔合增材制造CM247LC高温合金和AlSi7Mg合金样品的方法，并对中子衍射、同步加速器衍射和轮廓线法进行了验证。

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引用次数: 0

Revealing crystal nucleation behaviors in metallic glass-forming liquids via parallel forward flux sampling with multi-type bond-orientational order parameter 利用多型键取向序参量平行正向通量取样揭示金属玻璃成形液的结晶成核行为

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

Acta Materialia

Pub Date : 2025-12-24 DOI: 10.1016/j.actamat.2025.121871

Qing-an Li , Yuxuan Chen , Bin Xu , Shiwu Gao , Pengfei Guan

Crystal nucleation critically governs the glass-forming ability of metallic melts, yet remains elusive due to the nanoscale size of nuclei and longtime timescales involved. While forward flux sampling (FFS) enables molecular dynamics (MD) studies of nucleation, complex crystallization pathways in metallic glass-forming liquids often compromise reliability. To address this, we introduce multi-type averaged bond-orientational order parameter (

Multi- {\overline{S}}_{6}

) optimized via cross-entropy, enabling robust differentiation between liquids and various crystalline phases in widely studied supercooled Cu-Zr model systems. We further develop an MPI-support parallel FFS program that combines temporally coarse-grained and jumpy FFS algorithms, dramatically improving stability and sampling efficiency. This approach achieves the first quantitative measurement of Laves phase nucleation rates. Meanwhile, this methodology is also applicable to Ni-Al system, enables accurate determination of

N i_{50} A l_{50}

nucleation rates near the melting point, which previously accessible only by extrapolation from classical nucleation theory using classical MD data at deep supercooling. These results demonstrate that

Multi- {\overline{S}}_{6}

surpasses conventional order parameters for both simple and complex phases, while parallel FFS enhances computational efficiency. Our methodology offers unprecedented atomic-scale insights into nucleation mechanisms in glass-forming systems and is broadly applicable to complex nucleation processes.

晶体成核对金属熔体的玻璃形成能力起着至关重要的作用，但由于核的纳米级尺寸和涉及的长时间尺度，晶体成核仍然难以捉摸。虽然正向通量采样（FFS）可以实现成核的分子动力学（MD）研究，但金属玻璃形成液体中复杂的结晶途径往往会损害可靠性。为了解决这个问题，我们引入了通过交叉熵优化的多类型平均键取向顺序参数（Multi-S - 6），从而在广泛研究的过冷Cu-Zr模型系统中实现液体和各种结晶相的强大区分。我们进一步开发了一个mpi支持的并行FFS程序，该程序结合了暂时粗粒度和跳跃FFS算法，显著提高了稳定性和采样效率。该方法首次实现了Laves相成核速率的定量测量。同时，该方法也适用于Ni-Al体系，可以准确地测定Ni50Al50熔点附近的成核速率，而以前只能通过经典成核理论在深度过冷时使用经典MD数据进行外推。这些结果表明，在简单阶段和复杂阶段，Multi-S - 6都优于传统的顺序参数，而并行FFS提高了计算效率。我们的方法为玻璃形成系统的成核机制提供了前所未有的原子尺度的见解，并广泛适用于复杂的成核过程。

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引用次数: 0

Effect of anodic polarization on morphology changes of Ni-YSZ patterned fuel electrode of solid oxide fuel cell 阳极极化对Ni-YSZ型固体氧化物燃料电池燃料电极形貌变化的影响

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

Acta Materialia

Pub Date : 2025-12-23 DOI: 10.1016/j.actamat.2025.121867

Junyi Tao, Gao Yao, Yosuke Komatsu, Anna Sciazko, Zewei Lyu, Takao Okabe, Katsuhiko Nishimura, Naoki Shikazono

Overpotential is considered as one of the important factors influencing nickel (Ni) migration in solid oxide cell fuel electrodes. Under solid oxide electrolysis operation, Ni migration is enhanced when the overpotential is increased, where the existence of overpotential threshold has been reported (e.g. V. Bilalis et al., J. Power Sources 606, 2024, 234490). On the other hand, the effect of polarization and the existence of overpotential threshold in solid oxide fuel cell operation remain unclear. In the present study, the effect of anodic polarization on Ni morphology change is systematically investigated using a patterned Ni-YSZ electrode. The effects of applied voltage, humidity and temperature are investigated. The results revealed that an overpotential threshold for Ni migration also exists in the solid oxide fuel cell operation. The overpotential threshold value is smaller at higher humidity and temperature. Existing Ni-YSZ contact angle models fail to explain the observed abrupt transition of Ni morphological change against overpotential.

过电位是影响镍在固体氧化物电池燃料电极中迁移的重要因素之一。在固体氧化物电解操作下，随着过电位的增加，Ni的迁移增强，其中存在过电位阈值（如V. Bilalis et al.， J. Power Sources 606, 2024, 234490）。另一方面，极化和过电位阈值的存在对固体氧化物燃料电池运行的影响尚不清楚。在本研究中，采用Ni- ysz电极系统地研究了阳极极化对Ni形貌变化的影响。研究了外加电压、湿度和温度的影响。结果表明，固体氧化物燃料电池运行过程中也存在镍迁移的过电位阈值。湿度和温度越高，过电位阈值越小。现有的Ni- ysz接触角模型无法解释观察到的Ni形态随过电位变化的突变。

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引用次数: 0

In situ TEM measurement of strain rate-dependent activation volume of ultrafine-grained Au films 超细晶金薄膜应变速率相关活化体积的原位透射电镜测量

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

Acta Materialia

Pub Date : 2025-12-23 DOI: 10.1016/j.actamat.2025.121868

Yichen Yang , Kunqing Ding , Xing Liu , Ting Zhu , Josh Kacher , Olivier Pierron

Understanding the rate-controlling plastic deformation mechanisms in ultrafine-grained metals is essential for improving their mechanical performance. Strain rate sensitivity and the associated activation volume are commonly used to probe these underlying mechanisms. In this study, we investigate the strain rate-dependent deformation behavior of ultrafine grained gold films using an in situ transmission electron microscopy (TEM) nanomechanical testing technique. This approach enables direct measurement of the strain rate sensitivity and physical activation volume across a wide range of strain rates (∼10^–5 to 1 s^-1), while observing dynamic dislocation processes. The results reveal a marked decrease in strain rate sensitivity with increasing strain rate, accompanied by an increase in physical activation volume, suggesting a transition in the rate-limiting mechanisms. In situ TEM observations capture a transition from single-slip to multi-slip activity and the formation of dislocation junctions at higher strain rates. Integrated experimental and modeling analyses reveal that the rate-controlling mechanisms are governed not only by the external loading condition but also by the internal stress state, evidenced by transient dislocation dynamics and evolving dislocation structures observed through in situ TEM straining experiments.

了解超细晶金属的速率控制塑性变形机制对提高其力学性能至关重要。应变率敏感性和相关的激活体积通常用于探测这些潜在的机制。在这项研究中，我们使用原位透射电子显微镜（TEM）纳米力学测试技术研究了超细颗粒金薄膜的应变速率相关变形行为。这种方法可以在很宽的应变率范围内（~ 10-5到1 s-1）直接测量应变率灵敏度和物理激活体积，同时观察动态位错过程。结果表明，随着应变速率的增加，应变速率敏感性显著降低，同时物理激活体积增加，表明速率限制机制发生了转变。原位TEM观察捕捉到从单滑移到多滑移活动的转变以及在较高应变速率下形成的位错结。综合实验和模型分析表明，瞬态位错动力学和原位TEM应变实验观察到的位错演化结构表明，速率控制机制不仅受外部加载条件的控制，还受内应力状态的控制。

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引用次数: 0

Distinct intercalation mechanisms across the MoS2, MoSe2, and MoTe2: From physisorption-based capture to defect-driven and distinct catalytic conversion at the interface 不同的mos2、MoSe 2和MoTe 2的插层机制：从基于物理吸附的捕获到缺陷驱动的界面上不同的催化转化

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

Acta Materialia

Pub Date : 2025-12-23 DOI: 10.1016/j.actamat.2025.121863

Dominik M. Florjan , Piotr Radomski , Maciej J. Szary

Intercalation within two-dimensional transition metal dichalcogenides (TMDs) presents an innovative frontier for catalysis, a strategy largely unexplored outside of energy storage applications. While these materials are promising, the fundamental impact of chalcogen identity (S, Se, Te) on interlayer chemistry is poorly understood, and systematic studies probing these effects are particularly rare. This leaves a critical gap in the rational design of 2D sensors and catalysts. This work addresses this gap through a first-principles investigation into the intercalation of CO and

CO_{2}

within pristine and vacant

MoS_{2}

,

MoSe_{2}

, and

MoTe_{2}

bilayers. While pristine materials exhibit weak interactions governed by the energetic cost of layer expansion, the introduction of a single chalcogen vacancy unlocks dramatically different and material-specific catalytic functions. These behaviors are dictated by an interplay between vacancy size, charge availability at exposed metal sites, and intermolecular interactions within the confined interlayer space. The compact S-vacancy in

MoS_{2}

is found to uniquely catalyze CO oxidation (

2 CO \to {CO}_{2} + C

) due to geometric constraints, while remaining inert to

CO_{2}

. In stark contrast, the larger, more electron-rich vacancies in

MoSe_{2}

and

MoTe_{2}

are inactive for CO oxidation but instead promote the crucial

CO_{2}

reduction reaction (

{CO}_{2} \to CO + O

). These findings establish that tuning chalcogen chemistry in concert with defect engineering provides a powerful and highly selective pathway for designing atomically precise catalysts for carbon oxide conversion.

嵌入二维过渡金属二硫族化合物（TMDs）是催化的创新前沿，这一策略在能源存储应用之外基本上未被探索过。虽然这些材料很有前景，但人们对硫同一性（S, Se, Te）对层间化学的基本影响知之甚少，对这些影响的系统研究尤其罕见。这给二维传感器和催化剂的合理设计留下了一个关键的空白。这项工作通过对原始和空白的MoS2， MoSe2和MoTe2双层中CO和CO2嵌入的第一线原理研究来解决这一空白。虽然原始材料表现出由层膨胀的能量成本控制的弱相互作用，但引入单个碳空位可以解锁截然不同的材料特异性催化功能。这些行为是由空位大小、暴露金属位置的电荷可用性和受限层间空间的分子间相互作用之间的相互作用决定的。由于几何限制，MoS2中致密的s -空位能够独特地催化CO氧化（2CO→CO2+C），同时对CO2保持惰性。与此形成鲜明对比的是，MoSe2和MoTe2中更大、更富电子的空位不利于CO氧化，反而促进了关键的CO2还原反应（CO2→CO+O）。这些发现表明，调整碳化学与缺陷工程相结合，为设计用于碳氧化物转化的原子精确催化剂提供了一种强大的、高选择性的途径。

{"title":"Distinct intercalation mechanisms across the MoS2, MoSe2, and MoTe2: From physisorption-based capture to defect-driven and distinct catalytic conversion at the interface","authors":"Dominik M. Florjan , Piotr Radomski , Maciej J. Szary","doi":"10.1016/j.actamat.2025.121863","DOIUrl":"10.1016/j.actamat.2025.121863","url":null,"abstract":"<div><div>Intercalation within two-dimensional transition metal dichalcogenides (TMDs) presents an innovative frontier for catalysis, a strategy largely unexplored outside of energy storage applications. While these materials are promising, the fundamental impact of chalcogen identity (S, Se, Te) on interlayer chemistry is poorly understood, and systematic studies probing these effects are particularly rare. This leaves a critical gap in the rational design of 2D sensors and catalysts. This work addresses this gap through a first-principles investigation into the intercalation of CO and <span><math><mrow><mi>CO</mi><msub><mrow></mrow><mrow><mtext>2</mtext></mrow></msub></mrow></math></span> within pristine and vacant <span><math><mrow><mi>MoS</mi><msub><mrow></mrow><mrow><mtext>2</mtext></mrow></msub></mrow></math></span>, <span><math><mrow><mi>MoSe</mi><msub><mrow></mrow><mrow><mtext>2</mtext></mrow></msub></mrow></math></span>, and <span><math><mrow><mi>MoTe</mi><msub><mrow></mrow><mrow><mtext>2</mtext></mrow></msub></mrow></math></span> bilayers. While pristine materials exhibit weak interactions governed by the energetic cost of layer expansion, the introduction of a single chalcogen vacancy unlocks dramatically different and material-specific catalytic functions. These behaviors are dictated by an interplay between vacancy size, charge availability at exposed metal sites, and intermolecular interactions within the confined interlayer space. The compact S-vacancy in <span><math><mrow><mi>MoS</mi><msub><mrow></mrow><mrow><mtext>2</mtext></mrow></msub></mrow></math></span> is found to uniquely catalyze CO oxidation (<span><math><mrow><mn>2</mn><mtext>CO</mtext><mo>→</mo><msub><mrow><mtext>CO</mtext></mrow><mrow><mn>2</mn></mrow></msub><mo>+</mo><mtext>C</mtext></mrow></math></span>) due to geometric constraints, while remaining inert to <span><math><mrow><mi>CO</mi><msub><mrow></mrow><mrow><mtext>2</mtext></mrow></msub></mrow></math></span>. In stark contrast, the larger, more electron-rich vacancies in <span><math><mrow><mi>MoSe</mi><msub><mrow></mrow><mrow><mtext>2</mtext></mrow></msub></mrow></math></span> and <span><math><mrow><mi>MoTe</mi><msub><mrow></mrow><mrow><mtext>2</mtext></mrow></msub></mrow></math></span> are inactive for CO oxidation but instead promote the crucial <span><math><mrow><mi>CO</mi><msub><mrow></mrow><mrow><mtext>2</mtext></mrow></msub></mrow></math></span> reduction reaction (<span><math><mrow><msub><mrow><mtext>CO</mtext></mrow><mrow><mn>2</mn></mrow></msub><mo>→</mo><mtext>CO</mtext><mo>+</mo><mtext>O</mtext></mrow></math></span>). These findings establish that tuning chalcogen chemistry in concert with defect engineering provides a powerful and highly selective pathway for designing atomically precise catalysts for carbon oxide conversion.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"305 ","pages":"Article 121863"},"PeriodicalIF":9.3,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145822733","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

Multiscale modeling of abnormal grain growth: Role of solute segregation and grain boundary character 异常晶粒生长的多尺度模拟：溶质偏析和晶界特征的作用

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

Acta Materialia

Pub Date : 2025-12-23 DOI: 10.1016/j.actamat.2025.121861

Albert Linda, Rajdip Mukherjee, Somnath Bhowmick

Abnormal grain growth (AGG) influences the properties of polycrystalline materials; however, the underlying mechanisms, particularly the role of solute segregation at grain boundaries (GBs), are difficult to quantify precisely. This study demonstrates a multiscale framework that integrates atomic-scale segregation energetics (using density functional theory) with mesoscale grain growth dynamics (using phase-field model) to investigate AGG, using

α

-Fe as an example system. Multisite segregation energies are calculated for symmetric tilt grain boundaries (STGBs) along the

〈 110 〉

axis for nine different solutes (Co, Cr, Mn, Mo, Nb, Ni, Ti, W, and V), encompassing three different types of coincident site lattice (CSL) boundaries:

\sum 3 (11 \bar{2})

,

\sum 9 (\bar{2} 21)

, and

\sum 3 (\bar{1} 11)

. The model takes into account the effect of solute drag on GB mobility, estimated using a bulk solute concentration of 0.1 at.%. The results demonstrate that AGG originates due to GB anisotropy, the extent of which largely depends on the type of solute atom present. Such a complex dependence necessitates the use of a multiscale model to comprehensively understand AGG. In general, low-energy

Σ 3

boundaries are found to have higher mobility and show preferential growth for most of the solutes, other than Co. The study reveals how the distribution of GB types significantly influences AGG. When 1–30% of the GBs are of the high-mobility type, crown-like morphologies are observed, leading to AGG. These findings underscore the critical role of GB chemistry and crystallography in governing AGG, and the model can be generalized to provide a predictive framework for controlling grain growth through strategic solute design in advanced alloys.

异常晶粒生长对多晶材料性能的影响然而，潜在的机制，特别是在晶界上的溶质偏析（GBs）的作用，很难精确地量化。本研究以α-Fe为例，建立了一个结合原子尺度偏析能量学（密度泛函理论）和中尺度晶粒生长动力学（相场模型）的多尺度框架来研究AGG。在< 110 >轴的对称倾斜晶界（STGBs）中，计算了9种不同的解析度（Co, Cr, Mn, Mo, Nb, Ni, Ti， W和V），包括三种不同类型的重合位晶格（CSL）晶界：∑3（112),∑9(2)21）和∑3(1)11。该模型考虑了溶质阻力对GB迁移率的影响，使用体积溶质浓度0.1 at.%进行估计。结果表明，AGG是由GB各向异性引起的，其程度在很大程度上取决于溶质原子的类型。这种复杂的依赖关系需要使用多尺度模型来全面理解AGG。总的来说，除了Co外，低能Σ3边界对大多数溶质具有更高的迁移率和优先生长。研究揭示了GB类型的分布如何显著影响AGG。当1-30%的GBs为高迁移型时，观察到冠状形态，导致AGG。这些发现强调了GB化学和晶体学在控制AGG中的关键作用，并且该模型可以推广到通过高级合金中的战略性溶质设计来控制晶粒生长提供预测框架。

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引用次数: 0

Strain-rate hardening enhances fatigue resistance of AlSi10Mg alloy at 350°C 应变速率硬化提高了AlSi10Mg合金在350℃下的抗疲劳性能

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

Acta Materialia

Pub Date : 2025-12-23 DOI: 10.1016/j.actamat.2025.121866

Sumit Bahl , Nicholas A. Richter , Chris Torbet , Jovid U. Rakhmonov , Yi Feng Su , Alex Plotkowski , Tresa M. Pollock , Amit Shyam

The high cycle fatigue behavior of laser powder bed fusion processed AlSi10Mg has been investigated at 350 °C (T/T_m ∼ 0.7). The alloy exhibited a fatigue strength of 30 MPa defined by runout after 10⁷ cycles at a conventional loading frequency of 20 Hz, corresponding to a notable fatigue strength to ultimate tensile strength ratio of 0.73. The surprising fatigue resistance was attributed to the strain-rate hardening effect at high fatigue loading frequency relative to tensile loading rates at 350 °C. The strain-rate hardening effect was validated by performing ultrasonic fatigue tests (20 kHz loading frequency) with three orders of magnitude higher strain-rates than those at conventional loading frequency. The higher strain-rates in ultrasonic fatigue increased the magnitude of strain-rate hardening resulting in longer AlSi10Mg fatigue lives compared to fatigue at conventional frequency, thus confirming the strain-rate hardening effect. The fatigue crack initiation mechanism was strain-rate dependent. Post-mortem microstructural examination revealed intergranular cavitation inside clusters of fine equiaxed grains. The cavities interlinked with each other to initiate near-surface fatigue cracks at conventional frequency. Cavitation occurred to a lesser extent at the ultrasonic frequency. As a result, fatigue cracks initiated at pre-existing processing defects near the surface in ultrasonic fatigue samples. This investigation underscores the role of fine grain clusters in promoting high-temperature fatigue crack initiation and indicates a possible trade-off between printability via grain refinement and high-temperature fatigue resistance of additively manufactured alloys.

在350°C （T/Tm ~ 0.7）下，研究了激光粉末床熔合加工AlSi10Mg的高周疲劳行为。在20hz的常规加载频率下，经过107次循环，合金的疲劳强度达到30mpa，疲劳强度与极限抗拉强度之比为0.73。在350℃时，相对于拉伸加载速率，高疲劳加载频率下的应变率硬化效应使材料具有惊人的抗疲劳性能。通过加载频率为20 kHz的超声疲劳试验验证了应变率硬化效应，其应变率比常规加载频率下的应变率高3个数量级。与常规频率下的疲劳相比，超声疲劳下较高的应变率增加了应变率硬化的幅度，从而延长了AlSi10Mg的疲劳寿命，从而证实了应变率硬化的效果。疲劳裂纹萌生机制与应变速率有关。解剖后的显微组织检查显示细小等轴晶粒簇内的晶间空化。在常规频率下，这些空腔相互连接，引发近表面疲劳裂纹。超声频率下的空化程度较小。结果表明，在超声疲劳试样中，疲劳裂纹是在靠近表面的预先存在的加工缺陷处产生的。这项研究强调了细晶粒团簇在促进高温疲劳裂纹萌生中的作用，并指出增材制造合金的晶粒细化可打印性和耐高温疲劳性之间可能存在的权衡。

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引用次数: 0

Hydrogen embrittlement mechanisms in welded metals at 15 K 焊接金属在15k时的氢脆机制

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

Acta Materialia

Pub Date : 2025-12-23 DOI: 10.1016/j.actamat.2025.121865

You Sub Kim , Tae Uk Kang , Jun Hyun Han , Jayant Jain , E-Wen Huang , Soo Yeol Lee

Liquid hydrogen storage materials are exposed to extreme environments characterized by temperature below 20 K and hydrogen-rich conditions. Additionally, a comprehensive investigation of the mechanical behavior and hydrogen embrittlement of welded materials is essential for their reliable application as structural components in liquid hydrogen systems. Generally, hydrogen embrittlement often occurs at room temperature in metals, while it tends to diminish as the temperature decreases due to the lower hydrogen diffusivity at cryogenic temperatures. However, one overlooked aspect is that discontinuous serrated deformation, triggered by dislocation avalanches, can induce localized heating even at ultra-cryogenic temperatures. This localized thermal rise may reactivate hydrogen diffusion and promote its accumulation, thereby enhancing the susceptibility to hydrogen embrittlement. A key finding of this study is that a transgranular fracture occurs in both the base metal and heat-affected zone under hydrogen embrittlement conditions at 15 K, primarily due to martensitic phase transformation and hydrogen accumulation at the planar slip band. However, in welded metal with a heterogeneous microstructure, crack propagation tends to occur preferentially along ferrite regions, which are particularly vulnerable to hydrogen embrittlement and cryogenic-induced brittleness. This study aims to reshape the conventional understanding of hydrogen embrittlement at cryogenic environments and provide guidance for enhancing the mechanical reliability of metallic alloys in liquid hydrogen environments.

液氢储存材料暴露在温度低于20 K和富氢条件下的极端环境中。此外，全面研究焊接材料的力学行为和氢脆对于其作为液氢系统结构部件的可靠应用至关重要。金属的氢脆通常发生在室温下，但由于低温下氢的扩散系数较低，氢脆随温度的降低而减小。然而，一个被忽视的方面是，由位错雪崩引发的不连续锯齿形变形，即使在超低温下也会引起局部加热。这种局部的升温可能会重新激活氢的扩散并促进氢的积累，从而增强对氢脆的敏感性。本研究的一个关键发现是，在15 K氢脆条件下，母材和热影响区都发生了穿晶断裂，主要是由于马氏体相变和平面滑移带的氢积累。然而，在异质组织的焊接金属中，裂纹扩展倾向于沿着铁素体区域扩展，这一区域特别容易受到氢脆和低温脆性的影响。本研究旨在重塑对低温环境下氢脆的传统认识，为提高液氢环境下金属合金的机械可靠性提供指导。

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引用次数: 0

Dislocation-mediated short-range order evolution during thermomechanical processing 热机械加工过程中位错介导的短程有序演化

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

Acta Materialia

Pub Date : 2025-12-23 DOI: 10.1016/j.actamat.2025.121838

Mahmudul Islam, Killian Sheriff, Rodrigo Freitas

Thermomechanical processing alters the microstructure of metallic alloys through coupled plastic deformation and thermal exposure, with dislocation motion driving plasticity and microstructural evolution. Our previous work (Islam et al., 2025) showed that the same dislocation motion both creates and destroys chemical short-range order (SRO), driving alloys into far-from-equilibrium SRO states. However, the connection between this dislocation-mediated SRO evolution and processing parameters remains largely unexplored. Here, we perform large-scale atomistic simulations of thermomechanical processing of equiatomic TiTaVW to determine how temperature and strain rate control SRO via competing creation (

Γ

) and annihilation (

λ

) rates. The simulations employ systems containing 2.4 million atoms and utilize a machine learning interatomic potential optimized to capture chemical complexity through the motif-based sampling technique. Using information-theoretic metrics, we quantify that the magnitude and chemical character of SRO vary systematically with processing parameters. We identify two regimes: a low-temperature regime with weak strain-rate sensitivity, and a high-temperature regime in which reduced dislocation density and increased screw character amplify chemical bias and accelerate SRO formation. The resulting steady-state SRO is far-from-equilibrium and cannot be produced by equilibrium thermal annealing. Together, these results provide a mechanistic and predictive link between processing parameters, dislocation physics, and SRO evolution in chemically complex alloys.

热机械加工通过塑性变形和热暴露的耦合作用改变金属合金的微观组织，位错运动驱动塑性和微观组织演化。我们之前的工作（Islam et al., 2025）表明，相同的位错运动既会产生也会破坏化学短程有序（SRO），使合金远离平衡SRO状态。然而，这种错位介导的SRO进化与加工参数之间的联系在很大程度上仍未被探索。在这里，我们对等原子tiavw的热机械加工进行了大规模的原子模拟，以确定温度和应变速率如何通过竞争产生（Γ）和湮灭（λ）速率控制SRO。模拟使用包含240万个原子的系统，并利用优化的机器学习原子间势，通过基于图案的采样技术捕获化学复杂性。利用信息论指标，我们量化了SRO的大小和化学性质随加工参数的系统变化。我们确定了两种状态：低温状态下应变速率敏感性较弱，高温状态下位错密度的降低和螺旋特性的增加会放大化学偏置并加速SRO的形成。所得到的稳态SRO远离平衡态，不能通过平衡态热退火产生。总之，这些结果提供了加工参数、位错物理和化学复杂合金中SRO演变之间的机制和预测联系。

{"title":"Dislocation-mediated short-range order evolution during thermomechanical processing","authors":"Mahmudul Islam, Killian Sheriff, Rodrigo Freitas","doi":"10.1016/j.actamat.2025.121838","DOIUrl":"10.1016/j.actamat.2025.121838","url":null,"abstract":"<div><div>Thermomechanical processing alters the microstructure of metallic alloys through coupled plastic deformation and thermal exposure, with dislocation motion driving plasticity and microstructural evolution. Our previous work (Islam et al., 2025) showed that the same dislocation motion both creates and destroys chemical short-range order (SRO), driving alloys into far-from-equilibrium SRO states. However, the connection between this dislocation-mediated SRO evolution and processing parameters remains largely unexplored. Here, we perform large-scale atomistic simulations of thermomechanical processing of equiatomic TiTaVW to determine how temperature and strain rate control SRO via competing creation (<span><math><mi>Γ</mi></math></span>) and annihilation (<span><math><mi>λ</mi></math></span>) rates. The simulations employ systems containing 2.4 million atoms and utilize a machine learning interatomic potential optimized to capture chemical complexity through the motif-based sampling technique. Using information-theoretic metrics, we quantify that the magnitude and chemical character of SRO vary systematically with processing parameters. We identify two regimes: a low-temperature regime with weak strain-rate sensitivity, and a high-temperature regime in which reduced dislocation density and increased screw character amplify chemical bias and accelerate SRO formation. The resulting steady-state SRO is far-from-equilibrium and cannot be produced by equilibrium thermal annealing. Together, these results provide a mechanistic and predictive link between processing parameters, dislocation physics, and SRO evolution in chemically complex alloys.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121838"},"PeriodicalIF":9.3,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145822750","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}

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