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Plastic deformation mechanism of γ phase Fe–Cr alloy revealed by molecular dynamics simulations 分子动力学模拟揭示 γ 相 Fe-Cr 合金的塑性变形机理
IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1088/1361-651x/ad78f0
Peng Peng and Wensheng Lai
Due to their outstanding mechanical properties, anti-corrosion properties, and anti-irradiation swelling properties, Fe–Cr alloys have been fully improved and developed for nuclear energy applications as structural materials. To ensure the performance stability of γ-phase Fe–Cr alloys, the present study adopted molecular dynamics (MD) simulations to explore the plastic deformation mechanism of these alloys. The slip model was constructed, and the generalised stacking fault energy (GSFE) and Peierls–Nabarro (P–N) equations were solved, revealing that {110}<111> is the preferentially activated slip system. The twinning model was constructed and the generalised plane fault energy was solved, demonstrating that twinning is preferred over slipping in the {112}<111> system. The above findings are also verified through MD simulations in which Fe–Cr specimens are stretched along the [100] direction. In addition, in the 15 at.%–25 at.% Cr range, an increase in the Cr content has a negative effect on slip but a positive effect on twin formation.
由于具有优异的机械性能、抗腐蚀性能和抗辐照膨胀性能,Fe-Cr 合金作为结构材料在核能应用领域得到了充分的改进和发展。为确保γ相铁铬合金的性能稳定性,本研究采用分子动力学(MD)模拟探讨了这些合金的塑性变形机理。建立了滑移模型,并求解了广义堆积断层能(GSFE)和 Peierls-Nabarro (P-N)方程,发现{110}是优先激活的滑移体系。构建了孪生模型并求解了广义平面断层能,结果表明在{112}系统中,孪生比滑动更优先。通过 MD 模拟沿 [100] 方向拉伸铁-铬试样,也验证了上述发现。此外,在 15%-25%的铬含量范围内,铬含量的增加对滑移有负面影响,但对孪晶的形成有正面影响。
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引用次数: 0
A nonlinear phase-field model of corrosion with charging kinetics of electric double layer 带电双层充电动力学的非线性腐蚀相场模型
IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-11 DOI: 10.1088/1361-651x/ad761a
Maciej Makuch, Sasa Kovacevic, Mark R Wenman and Emilio Martínez-Pañeda
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode−electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler−Volmer equation. The model links the surface polarization variation associated with the charging kinetics of an electric double layer (EDL) to the mesoscale transport. The effects of the EDL are integrated as a boundary condition on the solution potential equation. The boundary condition controls the magnitude of the solution potential at the electrode−electrolyte interface. The ion concentration field outside the EDL is obtained by solving the electro−diffusion equation and Ohm’s law for the solution potential. The model is validated against the classic benchmark pencil electrode test. The framework developed reproduces experimental measurements of both pit kinetics and transient current density response. The model enables more accurate information on corrosion damage, current density, and environmental response in terms of the distribution of electric potential and charged species. The sensitivity analysis for different properties of the EDL is performed to investigate their role in the electrochemical response of the system. Simulation results show that the properties of the EDL significantly influence the transport of ionic species in the electrolyte.
建立了一个非线性相场模型来模拟腐蚀损伤。电极-电解质界面的运动遵循基于 Butler-Volmer 方程的化学反应动力学速率理论。该模型将与电双层(EDL)充电动力学相关的表面极化变化与中尺度传输联系起来。双电层的影响作为边界条件被整合到解电势方程中。边界条件控制着电极-电解质界面上溶液电势的大小。通过求解溶液电势的电扩散方程和欧姆定律,可以得到 EDL 外部的离子浓度场。该模型通过经典的基准铅笔电极测试进行了验证。所开发的框架再现了凹坑动力学和瞬态电流密度响应的实验测量结果。通过该模型,可以更准确地了解腐蚀损伤、电流密度以及电势和带电物种分布方面的环境响应。对 EDL 的不同特性进行了敏感性分析,以研究它们在系统电化学响应中的作用。模拟结果表明,EDL 的特性对电解质中离子物种的传输有很大影响。
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引用次数: 0
Mechanical-electric-magnetic-thermal coupled enriched finite element method for magneto-electro-elastic structures 磁弹性结构的机械-电气-磁-热耦合富集有限元法
IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-09 DOI: 10.1088/1361-651x/ad747c
Liming Zhou, Pengxu Chen, Yan Gao, Jiye Wang
Magneto-electro-elastic (MEE) materials possess the ability to convert mechanical, electrical, and magnetic energies, playing a critical role in smart devices. To improve the accuracy and efficiency of solving the mechanical properties of MEE structures in mechanical-electrical-magnetic-thermal (MEMT) environments, an MEMT coupled multiphysics enriched finite element method (MP-EFEM) is proposed. Based on the fundamental equations and boundary conditions of MEE materials, the interpolation coverage function is introduced into the MEMT coupled finite element method (FEM) to construct higher-order approximate interpolation displacement shape functions, electric potential shape functions, and magnetic potential shape functions. Combined with the variational principle, MP-EFEM is proposed, and the governing equations of MP-EFEM are derived. Numerical examples validate the accuracy and high efficiency of MP-EFEM in solving the mechanical properties of MEE structures in MEMT environments. When compared to the MEMT coupled FEM (MEMT-FEM), the results show that this method offers higher accuracy and efficiency. Therefore, MP-EFEM can effectively analyze the mechanical properties of MEE structures under multiphysics coupling, providing a new method for the design and development of smart devices.
磁电弹性(MEE)材料具有转换机械能、电能和磁能的能力,在智能设备中发挥着至关重要的作用。为了提高在机电磁热(MEMT)环境中求解 MEE 结构力学特性的精度和效率,提出了一种 MEMT 耦合多物理场增强有限元法(MP-EFEM)。基于 MEE 材料的基本方程和边界条件,在 MEMT 耦合有限元法(FEM)中引入插值覆盖函数,构造高阶近似插值位移形状函数、电势形状函数和磁势形状函数。结合变分原理,提出了 MP-EFEM,并导出了 MP-EFEM 的支配方程。数值实例验证了 MP-EFEM 在求解 MEMT 环境中 MEE 结构的力学性能时的准确性和高效性。与 MEMT 耦合有限元(MEMT-FEM)相比,结果表明该方法具有更高的精度和效率。因此,MP-EFEM 能有效分析多物理场耦合下 MEE 结构的力学性能,为智能设备的设计和开发提供了一种新方法。
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引用次数: 0
Effect of helium bubbles on the mobility of edge dislocations in copper 氦气泡对铜中边缘位错迁移率的影响
IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-09 DOI: 10.1088/1361-651x/ad747e
Minh Tam Hoang, Nithin Mathew, Daniel N Blaschke and Saryu Fensin
Helium bubbles can form in materials upon exposure to irradiation. It is well known that the presence of helium bubbles can cause changes in the mechanical behavior of materials. To improve the lifetime of nuclear components, it is important to understand deformation mechanisms in helium-containing materials. In this work, we investigate the interactions between edge dislocations and helium bubbles in copper using molecular dynamics (MD) simulations. We focus on the effect of helium bubble pressure (equivalently, the helium-to-vacancy ratio) on the obstacle strength of helium bubbles and their interaction with dislocations. Our simulations predict significant differences in the interaction mechanisms as a function of helium bubble pressure. Specifically, bubbles with high internal pressure are found to exhibit weaker obstacle strength as compared to low-pressure bubbles of the same size due to the formation of super-jogs in the dislocation. Activation energies and rate constants extracted from the MD data confirm this transition in mechanism and enable upscaling of these phenomena to higher length-scale models.
材料经辐照后会产生氦气泡。众所周知,氦气泡的存在会导致材料的机械行为发生变化。为了提高核元件的使用寿命,了解含氦材料的变形机制非常重要。在这项工作中,我们利用分子动力学(MD)模拟研究了铜中边缘位错与氦气泡之间的相互作用。我们重点研究了氦气泡压力(等同于氦空隙比)对氦气泡障碍强度及其与位错相互作用的影响。我们的模拟预测了氦气泡压力对相互作用机制的显著影响。具体地说,与相同大小的低压气泡相比,内部压力高的气泡表现出更弱的障碍强度,这是由于位错中形成了超锯齿。从 MD 数据中提取的活化能和速率常数证实了这一机制的转变,并能将这些现象放大到更高长度尺度的模型中。
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引用次数: 0
Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects 考虑电子效应的高能辐射损伤晶体钛分子动力学模拟
IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-06 DOI: 10.1088/1361-651x/ad747d
Xipeng Li, Yuming Qi, Tengwu He, Min Zhao, Miaolin Feng
Titanium and its alloys are widely used as structural materials under extreme conditions due to their exceptional specific strength. However, comprehensive studies on their high-energy radiation damage remain limited. Considering electronic effects, molecular dynamics simulations were performed to explore high-energy radiation damage in hcp-titanium (hcp-Ti), focusing on displacement cascades induced by primary knock-on atoms (PKAs) with energies ranging from 1 to 40 keV. This study investigates the generation and evolution of point defects resulting from collisional cascades, particularly examining the influence of PKA energy. Additionally, the distribution and morphology of clustering defects from these events were quantitatively investigated and qualitatively visualized. The results show a significant dependence of surviving defects on PKA energies, highlighting a critical range that exhibits a shift in cascade morphology. Furthermore, it is demonstrated that PKA energy significantly influences the formation and growth of defect clusters, with both interstitials and vacancies showing increased cluster fraction and sizes at higher PKA energies, albeit with different tendencies in their formation and aggregation behaviors. Morphological analysis emphasizes the role of subcascades and provides further insights into the mechanisms of defect evolution behind high-energy radiation damage. Our extensive study across a broad range of PKA energies provides essential insights into the understanding of high-energy radiation damage in hcp-Ti.
钛及其合金因其卓越的比强度而被广泛用作极端条件下的结构材料。然而,对其高能辐射损伤的全面研究仍然有限。考虑到电子效应,我们进行了分子动力学模拟,以探索 hcp-钛(hcp-Ti)中的高能辐射损伤,重点是能量范围为 1 至 40 千伏的原初撞击原子(PKAs)诱发的位移级联。本研究调查了碰撞级联导致的点缺陷的产生和演变,特别是研究了 PKA 能量的影响。此外,还对这些事件产生的聚类缺陷的分布和形态进行了定量研究和定性可视化。结果表明,存活缺陷与 PKA 能量有很大关系,突出了级联形态发生变化的临界范围。此外,研究还表明 PKA 能量对缺陷簇的形成和生长有显著影响,在 PKA 能量较高时,间隙和空位的簇分数和尺寸都会增加,尽管它们的形成和聚集行为有不同的倾向。形态学分析强调了子级联的作用,并进一步揭示了高能辐射损伤背后的缺陷演化机制。我们在广泛的 PKA 能量范围内进行的广泛研究为了解 hcp-Ti 的高能辐射损伤提供了重要见解。
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引用次数: 0
A model for the precipitate transformation of Mg–Si-rich clusters into Mg5Si6 β″ in Al–Mg–Si aluminum alloys 铝镁硅铝合金中富镁硅团块向 Mg5Si6 β″ 沉淀转化的模型
IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-03 DOI: 10.1088/1361-651x/ad6ea8
Y V Shan, A Redermeier, R Kahlenberg, E Kozeschnik
A model is developed that describes the kinetics of precipitate transformations in the course of natural and artificial aging of Al alloys containing Mg and Si additions. In our approach, the disordered Mg–Si-rich clusters, which form during natural aging in the highly supersaturated Al matrix, can directly transform into the monoclinic Mg5Si6 (β″), without prior dissolution of the clusters and independent nucleation of β″ in the Al matrix. The transformation rate is evaluated with classical nucleation theory (CNT), assuming that the clusters represent an infinitely large matrix phase in which the β″ precipitates can nucleate. The adapted CNT model is described, and the basic features of the precipitate transformation are discussed in a parameter study. The model can also account for the observation that, during natural aging, the parent clusters occur in a variety of Mg to Si ratios, all of which have a characteristic probability of either transforming into the β″ phase or dissolving.
我们建立了一个模型来描述含镁和硅的铝合金在自然和人工老化过程中的沉淀转化动力学。在我们的方法中,自然时效过程中在高度过饱和铝基体中形成的无序富镁硅簇可直接转变为单斜 Mg5Si6 (β″),而无需事先溶解簇和在铝基体中独立成核β″。根据经典成核理论(CNT)对转化率进行了评估,假设簇代表一个无限大的基体相,β″沉淀可以在其中成核。描述了经调整的 CNT 模型,并在参数研究中讨论了沉淀转化的基本特征。在自然老化过程中,母簇会以各种镁硅比出现,所有这些母簇都有转化为β″相或溶解的特征概率,该模型也能解释这一观察结果。
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引用次数: 0
Characterizing nonlinear constitutive behaviors of fiber metal laminates 表征纤维金属层压板的非线性构成行为
IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-03 DOI: 10.1088/1361-651x/ad6eaa
Zhe-Zhi Jiang, Jia-Lin Tsai
This study characterized the nonlinear tensile behavior of fiber metal laminates (FMLs). FMLs comprise layers of thin metallic sheets and fiber-reinforced composite layers, and a constitutive FML model includes the constitutive relationships of the FML’s constituent materials; however, nonlinear behavior is typically only considered for the metal components of an FML. In this study, a nonlinear constitutive relationship for the unidirectional fiber composites was modeled using a one-parameter plastic model. The nonlinear constitutive law for the metal was formulated using the J2 flow rule. These relationships were summed for each layer in accordance with laminated plate theory to obtain a constitutive FML model, which was then used for numerical predictions of nonlinear stress–strain curves. The model was validated by comparing its predictions with experimental results from the literature. Moreover, the effect of the inclusion of nonlinear fiber composite behavior on the model predictions was investigated. Results revealed that the difference between the model predictions and the experimental results was less than 4%. These predictions with nonlinear fiber composite behavior were substantially more accurate than those of the model without this behavior for FMLs with angle-ply fiber composites.
本研究描述了纤维金属层压板(FML)的非线性拉伸行为。FML 由金属薄片层和纤维增强复合材料层组成,FML 构成模型包括 FML 构成材料的构成关系;然而,非线性行为通常只考虑 FML 的金属成分。在本研究中,使用单参数塑性模型对单向纤维复合材料的非线性构成关系进行了建模。金属的非线性构成法则是使用 J2 流动规则制定的。根据层压板理论,对每一层的这些关系进行求和,得到一个 FML 构成模型,然后用于非线性应力-应变曲线的数值预测。通过将其预测结果与文献中的实验结果进行比较,对模型进行了验证。此外,还研究了加入非线性纤维复合行为对模型预测的影响。结果显示,模型预测与实验结果之间的差异小于 4%。对于带角形层纤维复合材料的 FML 而言,这些包含非线性纤维复合材料行为的预测结果要比不包含这种行为的模型预测结果精确得多。
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引用次数: 0
Atomistic simulations of incident dislocation interactions with nickel grain boundaries 入射位错与镍晶界相互作用的原子模拟
IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-02 DOI: 10.1088/1361-651x/ad6eab
David E Page, David T Fullwood, Robert H Wagoner, Eric R Homer
Grain boundaries strengthen metals and act as hardening agents, impeding plastic flow macroscopically. The interactions between grain boundaries and dislocations are complex and difficult to predict. To understand the connection between resolved shear stresses and transmission events we simulated dislocation-grain boundary interactions in a number of [112] asymmetric tilt grain boundaries designed for optimal transmission of dislocations. By shearing the cell containing the grains on either side of the boundary, we drove the dislocation into the grain boundary and observed the interaction. The key findings include: (i) roughly half of the observed dislocation-grain boundary interactions resulted in transmission, which is a lower than expected transmission rate of incident dislocations; (ii) a rejection of a hypothesized monotonic relationship between applied stress and transmission of dislocations based on observations; (iii) significant restructuring of the grain boundaries resulting from the applied stress and incident dislocation interactions; and (iv) a suggestion that transmission events appear to be better described as separate absorption and nucleation events, with each event affecting and affected by the evolving grain boundary structure. Together, these point to continued challenges and opportunities surrounding dislocation-grain boundary interactions. The challenges relate to the difficulty in extracting absorption and nucleation criteria. The opportunities suggest that mesoscale models can treat all these events independently based on relevant criteria if they can be obtained.
晶界可强化金属并起到硬化作用,从宏观上阻碍塑性流动。晶界与位错之间的相互作用非常复杂,难以预测。为了了解解析剪应力与位错传递事件之间的联系,我们模拟了一些 [11-2] 非对称倾斜晶界中位错与晶界的相互作用,这些晶界是专为优化位错传递而设计的。通过剪切边界两侧包含晶粒的单元,我们将差排驱赶到晶界中并观察其相互作用。主要发现包括(i) 在观察到的差排-晶界相互作用中,大约有一半导致了位错的穿透,这比预期的入射差排穿透率要低;(ii) 根据观察结果,否定了外加应力与位错穿透之间单调关系的假设;(iii) 外加应力与入射差排相互作用导致了晶界的显著重组;(iv) 建议将穿透事件更好地描述为单独的吸收和成核事件,每个事件都会影响并受不断演变的晶界结构的影响。这些都表明,围绕差排-晶界相互作用的挑战和机遇依然存在。挑战与提取吸收和成核标准的困难有关。机遇则表明,如果可以获得相关标准,中尺度模型可以根据这些标准独立处理所有这些事件。
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引用次数: 0
Tensile strength prediction of steel sheets: an insight into data-driven models, dimensionality reduction, and feature importance 钢板拉伸强度预测:对数据驱动模型、降维和特征重要性的深入了解
IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-29 DOI: 10.1088/1361-651x/ad6fc0
Gerfried Millner, Manfred Mücke, Lorenz Romaner, Daniel Scheiber
In this work we apply data-driven models for predicting tensile strength of steel coils from chemical composition and process parameters. The data originates from steel production and includes a full chemical analysis, as well as many process parameters and the resulting strength properties from tensile tests. We establish a data pre-processing pipeline, where we apply data cleaning and feature engineering to create a machine-readable dataset suitable for various modeling tasks. We compare prediction quality, complexity and interpretability of pure machine learning (ML) models, either with the full feature set or a reduced one. Dimensionality reduction methods are used to reduce the number of features and therefore reduce complexity, either with a smart selection method or feature encoding, where features are combined and the included information is preserved. In order to determine key features of our models, we are investigating feature importance ratings, which can be used as a feature selection criteria. Furthermore, we are highlighting methods to explain predictions and determine the impact of every feature in every observation applicable for any ML model.
在这项工作中,我们应用数据驱动模型,根据化学成分和工艺参数预测钢卷的抗拉强度。数据来源于钢铁生产,包括完整的化学分析、许多工艺参数以及拉伸试验得出的强度属性。我们建立了一个数据预处理流水线,应用数据清理和特征工程来创建适合各种建模任务的机器可读数据集。我们比较了纯机器学习(ML)模型的预测质量、复杂性和可解释性,无论是使用完整特征集还是缩减特征集。降维方法可用于减少特征数量,从而降低复杂性,降维方法可采用智能选择方法或特征编码方法,即对特征进行组合并保留其中的信息。为了确定模型的关键特征,我们正在研究可用作特征选择标准的特征重要性评级。此外,我们还在强调解释预测的方法,并确定适用于任何 ML 模型的每个观测中每个特征的影响。
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引用次数: 0
A high-throughput statistical homogenization technique to convert realistic microstructures into idealized periodic unit cells 将现实微结构转化为理想化周期单元格的高通量统计均质化技术
IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-08-29 DOI: 10.1088/1361-651x/ad6c6b
S Caleb Foster, Justin W Wilkerson
Metal alloys frequently contain distributions of second-phase particles that deleteriously affect the material behavior by acting as sites for void nucleation. These distributions are often extremely complex and processing can induce high levels of anisotropy. The particle length-scale precludes high-fidelity microstructure modeling in macroscale simulations, so computational homogenization methods are often employed. These, however, involve simplifying assumptions to make the problem tractable and many rely on periodic microstructures. Here we propose a methodology to bridge the gap between realistic microstructures composed of anisotropic, spatially varying second-phase void morphologies and idealized periodic microstructures with roughly equivalent mechanical responses. We create a high-throughput, parametric study to investigate 96 unique bridging methods. We apply our proposed solution to a rolled AZ31B magnesium alloy, for which we have a rich dataset of microstructure morphology and mechanical behavior. Our methodology converts a µ-CT scan of the realistic microstructure to idealized periodic unit cell microstructures that are specific to the loading orientation. We recreate the unit cells for each parameter set in a commercial finite element software, subject them to macroscopic uniaxial loading conditions, and compare our results to the datasets for the various loading orientations. We find that certain combinations of our parameters capture the overall stress–strain response, including anisotropy effects, with some degree of success. The effect of different parameter options are explored in detail and we find that excluding certain particle populations from the analysis can give improved results.
金属合金经常含有第二相颗粒分布,这些颗粒作为空洞成核的场所,会对材料行为产生有害影响。这些分布通常极为复杂,加工过程会导致高度各向异性。由于颗粒长度尺度的限制,无法在宏观模拟中建立高保真的微观结构模型,因此通常采用计算均质化方法。然而,这些方法涉及简化假设,使问题易于处理,而且许多方法依赖于周期性微结构。在此,我们提出了一种方法,用于弥合由各向异性、空间变化的第二相空隙形态组成的现实微结构与具有大致相同机械响应的理想化周期微结构之间的差距。我们创建了一项高通量参数研究,以调查 96 种独特的桥接方法。我们将提出的解决方案应用于轧制的 AZ31B 镁合金,我们拥有丰富的微观结构形态和力学行为数据集。我们的方法将现实微观结构的 µ-CT 扫描转换为理想化的周期单元微观结构,这种微观结构具有特定的加载方向。我们在商业有限元软件中为每个参数集重新创建单元格,使其承受宏观单轴加载条件,并将结果与不同加载方向的数据集进行比较。我们发现,某些参数组合能在一定程度上成功捕捉整体应力-应变响应,包括各向异性效应。我们详细探讨了不同参数选项的效果,并发现将某些颗粒群排除在分析之外可以改善结果。
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引用次数: 0
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Modelling and Simulation in Materials Science and Engineering
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