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An Arrhenius Mechanics Model for Polycrystalline Plasticity and Creep 多晶塑性和蠕变的Arrhenius力学模型
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-15 DOI: 10.1016/j.actamat.2025.121831
Ahmad Mirzaei, Shen J. Dillon
Arrhenius kinetics are central to high-temperature creep but have not routinely produced quantitative, parameter-sparse descriptions of low-temperature plasticity, stress–strain response, or Hall–Petch scaling. We introduce Arrhenius analogues of the Taylor hardening and Hall–Petch models that incorporate two essential microstructural descriptors: a local stress concentration factor ϕ and the volume fraction of rate-limiting interaction sites Ξ. When combined with a minimal dislocation-density evolution law, this “Arrhenius mechanics” framework fits Hall–Petch datasets, true stress–strain curves, and the strain-rate and temperature dependence of strength across materials and microstructures. The formulation also reproduces inverse Hall–Petch behavior and strain softening without ad hoc assumptions. Fitted activation parameters are physically plausible, with H*0.15eV and v*0.110b3. Expressing grain boundary-dislocation interactions and dislocation-segment depinning within a common Arrhenius form yields a compact set of scaling relations in stress, grain size, and dislocation spacing that support (i) cross-experiment parameter transfer (e.g., from nanopillar tests to polycrystalline yield), (ii) extrapolation across strain rates and temperatures, and (iii) construction of deformation-mechanism maps using a small number of measurable quantities. The formulation derives from a convex dissipation potential, ensuring thermodynamic consistency. The results suggest accounting for ϕ and Ξ is sufficient to unify plasticity and creep descriptions within a single Arrhenius framework.
阿伦尼乌斯动力学是高温蠕变的核心,但并没有常规地产生定量的、参数稀疏的低温塑性、应力-应变响应或Hall-Petch缩放描述。我们介绍了泰勒硬化和Hall-Petch模型的Arrhenius类似物,其中包含两个基本的微观结构描述符:局部应力集中因子φ和限速相互作用位点的体积分数Ξ。当与最小位错-密度演化定律相结合时,这种“Arrhenius力学”框架适合Hall-Petch数据集、真实应力-应变曲线以及材料和微结构强度的应变率和温度依赖性。该公式还再现了逆霍尔-佩奇行为和应变软化,没有特别的假设。拟合的活化参数在物理上是合理的,为H* ~ 0.1−5eV和v* ~ 0.1−10b3。用一种常见的Arrhenius形式来表达晶界-位错相互作用和位错-段脱脱,可以得到应力、晶粒尺寸和位错间距方面的一组紧凑的缩放关系,这些关系支持(i)跨实验参数传递(例如,从纳米柱测试到多晶产量),(ii)跨应变速率和温度的外推,以及(iii)使用少量可测量的量构建变形机制图。该公式来源于凸耗散势,保证了热力学的一致性。结果表明,考虑φ和Ξ足以统一塑性和蠕变描述在一个单一的阿伦尼乌斯框架。
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引用次数: 0
Linking atomistic and phase-field modelling of grain boundaries I: Coarse-graining atomistic structures 连接晶界的原子和相场模型I:粗粒原子结构
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-15 DOI: 10.1016/j.actamat.2025.121786
Theophilus Wallis, Sutach Rattanaphan, Reza Darvishi Kamachali
The longstanding gap between atomistic and mesoscale simulations partly lies in the absence of a direct, physically grounded connection between atomic structure and mesoscale fields. In this work, we present a robust coarse-graining approach to systematically investigate the connection between phase-field and atomistic simulations of grain boundaries (GBs). The atomistic structures of 408 GBs in BCC-Fe and -Mo were studies to compute and analyze a continuous atomic density field. We discover a fundamental relationship between the GB density—defined as the average atomic density at the GB plane—and the GB excess free volume, an integral property of the boundary. An almost perfect linear correlation between the GB atomic density and GB excess free volume is identified. We also show that the width of BCC GBs, when scaled by the lattice constant, approaches a universal constant value. The relationships among GB density, width, and energy are systematically examined for various GB planes, and the GB energy–density correlations are classified with respect to GB types. It turns out that the atomic planes forming the GB strongly influence both the GB density and excess volume. The current results establish a dependable framework to bridge across scales, enabling density-based phase-field modeling of GBs with atomistic fidelity and enhancing the predictive reliability of mesoscale simulations.
原子和中尺度模拟之间长期存在的差距部分在于原子结构和中尺度场之间缺乏直接的、物理上的联系。在这项工作中,我们提出了一种鲁棒的粗粒化方法来系统地研究相场和晶界(GBs)原子模拟之间的联系。研究了BCC-Fe和-Mo中408 gb的原子结构,计算和分析了连续原子密度场。我们发现了GB密度(定义为GB平面上的平均原子密度)与GB多余自由体积(边界的积分性质)之间的基本关系。发现了GB原子密度与GB多余自由体积之间几乎完美的线性相关关系。我们还表明,当用晶格常数缩放时,BCC gb的宽度接近于一个通用常数值。系统地考察了不同GB平面的GB密度、宽度和能量之间的关系,并根据GB类型对GB能量密度相关性进行了分类。结果表明,原子平面对GB密度和过剩体积都有较大的影响。目前的研究结果建立了一个可靠的框架来跨越尺度,使基于密度的相场模拟具有原子保真度,并提高了中尺度模拟的预测可靠性。
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引用次数: 0
Solvent-enriched interface enables ductility in an ultrastrong alloy 富溶剂界面使超强合金具有延展性
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-15 DOI: 10.1016/j.actamat.2025.121829
Ting Liu, Yunzhu Shi, Liuliu Han, Fei Zhang, Wei Chen, Hongyuan Wan, Chao Ma, Alexander Schökel, Yan Ma, Shaolou Wei, Claudio Pistidda, Zhifeng Lei, Zhaoping Lu
In metals and alloys, solute segregation at grain boundaries typically undermines cohesion and ductility. Here, we overturn this paradigm by showing that solvent Fe atoms can preferentially enrich low-angle grain boundaries (LAGBs) in a ferrous alloy, dramatically enhancing ductility. Cold rolling and aging generate coherent nanoprecipitates, a high dislocation density, and abundant LAGBs in an austenitic matrix, yielding an ultrahigh tensile yield strength of ∼ 1.74 GPa. Moreover, the solvent Fe enrichment at LAGBs lowers local stacking fault energy and activates austenite-to-martensite transformation under load. This transformation-induced plasticity effect stabilizes plastic flow, enabling a uniform elongation of ∼ 26.2% despite the alloy’s exceptional strength. Our findings challenge conventional views of segregation and offer a new design strategy for ultra-strong, highly ductile alloys.
在金属和合金中,晶界处的溶质偏析通常会破坏凝聚力和延展性。在这里,我们推翻了这一范式,表明溶剂铁原子可以优先富集铁合金中的低角晶界(LAGBs),显著提高延展性。冷轧和时效在奥氏体基体中产生相干的纳米沉淀、高位错密度和丰富的lagb,产生高达1.74 GPa的超高抗拉屈服强度。此外,在负载作用下,lagb处的溶剂Fe富集降低了局部层错能,激活了奥氏体向马氏体的转变。这种转变引起的塑性效应稳定了塑性流动,尽管合金具有优异的强度,但仍能实现约26.2%的均匀伸长率。我们的发现挑战了传统的偏析观点,并为超高强度、高延展性合金提供了一种新的设计策略。
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引用次数: 0
High-Throughput Design of Mg-Based Alloy Anodes for Magnesium-Ion Batteries 镁离子电池用镁基合金阳极的高通量设计
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-12 DOI: 10.1016/j.actamat.2025.121824
Qianling Song, Zhouhao Zhu, Bingzheng Lei, Shaojie Jing, Yucui Xiang, Dazhong Sun, Jing Fan, Guangsheng Huang, Jingfeng Wang, Xiaoping Tao, Li-Yong Gan, Xiaoyuan Zhou, Fusheng Pan
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引用次数: 0
Dislocation substructures and networks induced by compression test in polycrystalline UO2 at 1550°C 1550℃多晶UO2压缩试验诱导的位错亚结构和网络
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-12 DOI: 10.1016/j.actamat.2025.121827
C. Onofri, X. Iltis, J.P. Monchoux, J. Amodeo, R. Madec, D. Caillard, C. Sabathier, H. Palancher, J. Fouet, D. Drouan, M. Legros
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引用次数: 0
{332}-{112} double twins in metastable β-Ti alloy {332}-{112}亚稳β-钛合金中的双孪晶
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-12 DOI: 10.1016/j.actamat.2025.121828
Zhirui Li, Renlong Xin, Jian Wang, Jun Cheng, Shewei Xin
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引用次数: 0
Using Bernal holes to characterize the experimentally observed grain boundaries of aluminum – An alternative to the structural unit model 使用bernal孔来表征实验观察到的铝的晶界-结构单元模型的替代方案:
IF 9.3 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-11 DOI: 10.1016/j.actamat.2025.121825
Elizabeth Heon, Matthew F. Chisholm, Gerd Duscher
High angle grain boundary structures are typically described by either the Coincidence Site Lattice (CSL) or the Structural Unit (SU) model. Both systems work well for describing high-symmetry periodic structures but are ill-suited to describe the full space of possible grain boundary structures. This is of particular importance given that most boundaries in real materials are non-periodic mixed boundaries. In this work we describe an alternative system of grain boundary structural description, based on interstitial polyhedra, which we term the defect polyhedral system. While other workers have used such polyhedra, ours is the first work to connect the defect polyhedral content of a boundary to the underlying misorientation. Specifically, we argue that defect polyhedra are associated with dislocations, even for high angle boundaries, and that a dislocation model is thus suitable across the entire misorientation range for the tilt boundaries modelled in this work.
高角度晶界结构通常由重合点阵(CSL)或结构单元(SU)模型来描述。这两种系统都可以很好地描述高对称性的周期结构,但不适合描述可能的晶界结构的整个空间。考虑到实际材料中的大多数边界是非周期性混合边界,这一点尤为重要。在这项工作中,我们描述了一种基于间隙多面体的晶界结构描述系统,我们称之为缺陷多面体系统。虽然其他工作者已经使用了这样的多面体,但我们的工作是第一个将边界的缺陷多面体内容与潜在的定向错误联系起来的工作。具体来说,我们认为缺陷多面体与位错有关,即使对于高角度边界也是如此,因此位错模型适用于本工作中建模的倾斜边界的整个错取向范围。
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引用次数: 0
Spatiotemporal Evolution of Defects in an Additively Manufactured Alloy Monitored through in-situ X-ray Computed Tomography 利用原位x射线计算机断层扫描监测增材制造合金缺陷的时空演变
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-11 DOI: 10.1016/j.actamat.2025.121816
Xin Xu, Yan Chen, Boyuan Gou, Turab Lookman, Upadrasta Ramamurty, Jun Sun, Xiangdong Ding
In-situ X-ray computed tomography (XCT) is often used to explore failure mechanisms of materials through the global information of all the detected defects or the typical ones. However, the methodologies proposed hitherto often fall short in capturing the evolution of individual defects and their spatiotemporal characteristics. Herein, we develop a method for tracking each individual defect from its initial state to the point of fracture, with the objective of studying the defect’s evolution as a function of the tensile strain. Our tracking approach represents defects as 3D point clouds and evaluates their morphological similarity with an emphasis on their local environmental similarity. This significantly improves the average tracking accuracy, compared to the existing methods. We further reconstruct the fracture topology tree using the tracking outcomes so that the original critical defect that leads to the ultimate fracture can be identified. Using this methodology, we analyze the spatiotemporal evolution of pores in 316L austenitic stainless steel fabricated using the laser powder bed fusion technique. The results reveal that the combination of morphology parameter (Mdefect) and environmental interaction parameter (Fenv) are efficient and simple tools to capture the evolving characteristics of defects during tension. They enable the accurate identification of the critical defect that leads to fracture, once the tensile strain is sufficient such that the undetected defects/imperfect boundaries become visible to XCT. Using them, a simple unsupervised learning method, which enables a reasonable prediction of the fracture-related defects at a given strain, is also proposed.
原位x射线计算机断层扫描(XCT)通常通过检测到的所有缺陷或典型缺陷的全局信息来探索材料的破坏机制。然而,迄今为止提出的方法在捕捉单个缺陷的演变及其时空特征方面往往不足。在这里,我们开发了一种方法来跟踪每个单独的缺陷,从其初始状态到断裂点,目的是研究缺陷的演变作为拉伸应变的函数。我们的跟踪方法将缺陷表示为3D点云,并评估它们的形态相似性,重点是它们的局部环境相似性。与现有方法相比,这显著提高了平均跟踪精度。我们利用跟踪结果进一步重建裂缝拓扑树,以便识别导致最终裂缝的原始关键缺陷。利用该方法,研究了激光粉末床熔合316L奥氏体不锈钢中气孔的时空演化规律。结果表明,形貌参数(Mdefect)和环境相互作用参数(Fenv)的组合是捕获拉伸过程中缺陷演变特征的有效和简单的工具。一旦拉伸应变足够大,XCT就可以看到未检测到的缺陷/不完美的边界,它们就可以准确地识别导致断裂的关键缺陷。利用它们,提出了一种简单的无监督学习方法,可以在给定应变下合理预测断裂相关缺陷。
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引用次数: 0
Photovoltaic Switches with Mechanical Knobs: Reconfigurable Ferroelastic Domain Engineering in BiFeO3 Thin Films via Nanoindentation 带有机械旋钮的光电开关:通过纳米压痕在BiFeO3薄膜上进行可重构的铁弹性畴工程
IF 9.4 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-11 DOI: 10.1016/j.actamat.2025.121826
Mengjun Wu, Xintong Wang, Qian He, Jianhua Ren, Fei Sun, Yue Zheng, Weijin Chen
The ferroelastic domain structure is a key factor in controlling the physical properties of multiferroic BiFeO3 (BFO). Despite its sensitivity to strain/stress, mechanical manipulation of the ferroelastic domain structure in BFO remains a challenge in practice, limiting the potential of domain engineering of the functionalities of BFO. Based on scanning probe microscopy experiments and phase-field simulations, we show that nanoindentation is effective to trigger and control stripe-to-monodomain switching of the 71° ferroelastic domain structure in BFO thin films. A windmill-like monodomain pattern is found to be stabilized in the film after nanoindentation, with the size of the pattern dependent on the loading force but its shape almost unaffected by indenter orientation. Moreover, the switching is accompanied by significant changes of the global and local photovoltaic responses of the BFO films, with an ON/OFF ratio of the photovoltaic currents reaching over an order of magnitude. An interesting grid-like hierarchical domain pattern with “isolate islands” of high photoconductivity can be fabricated by nanoindentation arrays. Our results therefore demonstrate the mechanical processability of the domain structure and physical property of BFO thin films and nanoindentation as a potential processing technique for fabrication of micro/nano devices based on ferroic domains.
铁弹性畴结构是控制多铁性BiFeO3 (BFO)物理性能的关键因素。尽管BFO具有应变/应力敏感性,但在实践中对其铁弹性域结构的机械操作仍然是一个挑战,限制了BFO功能域工程的潜力。基于扫描探针显微镜实验和相场模拟,我们证明了纳米压痕可以有效地触发和控制BFO薄膜中71°铁弹性畴结构的条纹到单畴切换。在纳米压痕后,薄膜中形成了一个稳定的类似风车的单畴图案,图案的大小取决于加载力,而其形状几乎不受压痕方向的影响。此外,开关还伴随着BFO薄膜的全局和局部光伏响应的显著变化,光伏电流的ON/OFF比达到一个数量级以上。利用纳米压痕阵列可以制造出具有高光导电性的“孤立岛”的有趣的网格状分层结构。因此,我们的研究结果表明,BFO薄膜和纳米压痕的畴结构和物理性质的机械可加工性是制造基于铁畴的微/纳米器件的潜在加工技术。
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引用次数: 0
Enhanced strength-ductility combinations over a wide temperature range in high-entropy alloys via manipulating the nano-lamellar precipitation behavior 通过控制纳米层状析出行为,在宽温度范围内增强高熵合金的强度-塑性组合
IF 9.3 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1016/j.actamat.2025.121822
Xier Luo , Jinxiong Hou , Tzuhsiu Chou , Jie Gan , Jianyang Zhang , Jiang Ju , Bo Xiao , Weicheng Xiao , Yinghao Zhou , Boxuan Cao , Tao Yang
Alloys strengthened by the D019 intermetallic phases exhibit considerable promise for high-temperature applications. However, they generally suffer from the inherent brittleness, which seriously limits their widespread use. In this work, we elaborately designed a novel D019-strengthened high-entropy alloy (HEA) featuring the directional lamellar and granular structured (DLGS) precipitation behavior. This new-type DLGS alloy exhibits substantially enhanced strength-ductility synergy over a wide temperature range from room temperature to 900°C in comparison to the conventional non-directional lamellar structured (NDLS) counterpart. Specifically, the DLGS alloy maintains high yield strength of 821, 770, and 670 MPa at room temperature, 700, and 800°C, respectively. More prominently, the ductilities exceed 25 % at all these temperatures, indicating the elimination of the intermediate-temperature embrittlement, which is evident in the NDLS alloys. Systematic microstructural characterizations reveal that temperature-dependent deformation mechanisms are highly correlated with stacking faults (SFs) and deformation twins (DTs) activated at different temperatures. Furthermore, the origins of initiating SFs and DTs in the DLGS alloy are discussed in detail. The introduction of unshearable D019 precipitates leads to local stress accumulation at the interface, which further contributes to the formation of SFs and DTs. Meanwhile, these precipitates can also impede boundary mobility and suppress grain growth through the Zener drag effect, thereby increasing the starting temperatures of dynamic recrystallization. This work would offer valuable guidance for designing advanced precipitate-strengthened HEAs with superior mechanical performance toward wide-temperature structural applications.
由D019金属间相强化的合金在高温应用中表现出相当大的前景。然而,它们通常具有固有的脆性,这严重限制了它们的广泛使用。在这项工作中,我们精心设计了一种具有定向片层和颗粒结构(DLGS)析出行为的新型d019强化高熵合金(HEA)。与传统的非定向层状结构(NDLS)相比,这种新型DLGS合金在室温至900℃的宽温度范围内表现出显著增强的强度-延展性协同作用。具体来说,DLGS合金在室温、700和800℃下分别保持821、770和670 MPa的高屈服强度。更显著的是,在所有这些温度下,延展性都超过25%,表明消除了中温脆,这在NDLS合金中是很明显的。系统的微观结构表征表明,温度依赖的变形机制与不同温度下激活的层错(SFs)和变形孪晶(dt)密切相关。此外,还详细讨论了在DLGS合金中引发SFs和DTs的原因。不可剪切的D019析出物的引入导致界面处局部应力积累,进一步促进了SFs和dt的形成。同时,这些析出物还可以通过齐纳阻力效应阻碍晶界迁移,抑制晶粒生长,从而提高动态再结晶的起始温度。本研究为设计具有优异力学性能的先进析出强化HEAs提供了有价值的指导。
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引用次数: 0
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