Scripta Materialia最新文献

英文中文

Subsurface hardening of Al irradiated with ultrafast infrared laser 用超快红外激光照射铝的表层下硬化

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2024-10-09 DOI: 10.1016/j.scriptamat.2024.116404

Lucas Rousseau , Djafar Iabbaden , Xxx Sedao , Nathalie Peillon , Szilvia Kalácska , Eleanor Lawrence Bright , Guillaume Kermouche , Jean-Philippe Colombier , András Borbély

The effect of femtosecond laser shock peening on a model Al-0.3Mn alloy was investigated experimentally and numerically by molecular dynamics. Micro-diffraction experiments performed at synchrotron source revealed the depth profiles of the residual stress and the stored energy of dislocations, a measure of local plasticity. The depth of the maximum compressive stress did not coincide with that of the maximum dislocation energy, which was found at the surface. The interaction between the laser and the metal was simulated with LAMMPS using a two-temperature molecular dynamics package. The model accurately described the equation of state of aluminum and showed nearly equal resolved shear stresses on all slip systems at the wavefront. The dislocation density at a depth of 1 μm, predicted by the Meyers' model [1], was higher than the experimental data, suggesting possible recovery due to the increased temperature of the sample after repeated shock loading.

我们通过分子动力学实验和数值方法研究了飞秒激光冲击强化对模型 Al-0.3Mn 合金的影响。在同步辐射源上进行的微衍射实验揭示了残余应力和位错储能的深度剖面，这是局部塑性的一种测量方法。最大压应力的深度与位错能量最大值的深度不一致，位错能量最大值出现在表面。激光与金属之间的相互作用是用双温分子动力学软件包 LAMMPS 模拟的。该模型准确地描述了铝的状态方程，并在波前的所有滑移系统上显示出几乎相等的分辨剪应力。梅耶斯模型[1]预测的 1 μm 深度处的位错密度高于实验数据，表明反复冲击加载后样品温度升高可能导致位错恢复。

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引用次数: 0

Abnormal twin-twin interaction by {112¯2} twinning in [0001]-oriented micropillar of pure titanium at cryogenic temperature 低温下纯钛的[0001]取向微柱中{112¯2}孪晶产生的异常孪晶相互作用

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2024-10-07 DOI: 10.1016/j.scriptamat.2024.116402

Min-Su Lee , Nicolò Maria della Ventura , Amit Sharma , Chunhua Tian , Xavier Maeder , Tea-Sung Jun

Uniaxial compression tests were performed on [0001]-oriented micropillars of pure titanium at cryogenic temperature (T = 205 K). The interaction between {

11 \bar{2} 2

} twin variants activated in the micropillar was investigated by transmission Kikuchi diffraction (TKD) in scanning electron microscope (SEM) and precession electron diffraction (PED) in transmission electron microscope (TEM). Critical resolved shear stress (CRSS) for {

11 \bar{2} 2

} twinning was estimated to be 471

\pm

40 MPa. The sudden stress-drops were induced by twinning, and the subsequent stress-strain response was dependent on the twin-twin interaction. The interaction between nano-size twins resulted in the formation of abnormal twin-twin boundaries (TTBs), thereby suppressed the twin growth and reduced the twinning-induced stress-drop. The complicated twin structures led to the strain-hardening after the stress-drop.

在低温（T = 205 K）下对纯钛的[0001]取向微柱进行了单轴压缩试验。通过扫描电子显微镜（SEM）中的透射菊池衍射（TKD）和透射电子显微镜（TEM）中的前驱电子衍射（PED）研究了微柱中活化的{112¯2}孪晶变体之间的相互作用。{112¯2}孪晶的临界分辨剪切应力（CRSS）估计为 471 ± 40 兆帕。孪晶诱发了突然的应力下降，随后的应力-应变响应取决于孪晶-孪晶之间的相互作用。纳米级孪晶之间的相互作用导致异常孪晶边界（TTB）的形成，从而抑制了孪晶的生长，降低了孪晶诱导的应力下降。复杂的孪生结构导致了应力下降后的应变硬化。

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引用次数: 0

A self-consistent void-based rationale for hydrogen embrittlement 基于自洽空隙的氢脆原理

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2024-10-04 DOI: 10.1016/j.scriptamat.2024.116403

Haiyang Yu , Jianying He , David Didier Morin , Michael Ortiz , Zhiliang Zhang

Solely based on the failure process of metallic materials containing voids, we propose a straightforward rationale for a self-consistent void-based hydrogen embrittlement (CVHE) predictive framework that effectively captures ductile failure, hydrogen-induced loss of ductility, and most importantly, the ductile-to-brittle transition. While the coupling effect of homogenously distributed secondary voids is well-documented, the rigor of our approach lies in the precise definition of an array of equally sized and spaced secondary voids nucleated aligning with the hydrogen embrittlement mechanisms HEDE, HELP and HESIV, in the ligament between primary voids. The CVHE model can quantitatively predict the full range of embrittlement; it naturally reveals the brittle inter-ligament decohesion associated with an intrinsic lower bound of ductility, when the secondary voids are sufficiently small. Counterintuitively, our results show that ductility reduction accelerates with a decrease in the secondary void volume fraction, and that smaller voids lead to greater embrittlement.

仅根据含有空隙的金属材料的失效过程，我们就提出了自洽空隙氢脆（CVHE）预测框架的直接原理，该框架可有效捕捉韧性失效、氢引起的韧性损失，以及最重要的韧性到脆性的转变。虽然均匀分布的次生空隙的耦合效应已得到充分证实，但我们的方法的严谨性在于精确定义了大小相等、间距相等的次生空隙阵列，这些次生空隙与氢脆机制 HEDE、HELP 和 HESIV 相一致，位于主空隙之间的韧带中。CVHE 模型可以定量预测整个脆化范围；当次生空隙足够小时，它可以自然地揭示与固有延展性下限相关的韧带间脆性解粘。与直觉相反的是，我们的结果表明，随着二次空隙体积分数的降低，延展性会加速降低，而更小的空隙会导致更大的脆化。

引用次数: 0

Exploring stacking fault energy with the axial Ising model: A renewed approach 用轴向伊辛模型探索堆积断层能量：一种新方法

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2024-10-02 DOI: 10.1016/j.scriptamat.2024.116400

Chunguang Tang, Matthew R. Barnett

In this work we revisit the axial Ising model for computing intrinsic stacking fault energies (

γ_{_{I S F}}

), which are important in alloy design. We find that the supercell approach, which directly compares the energies of fcc stacking with and without a fault, is a specific solution of the Ising model and is the most elegant and efficient among the solutions of the same order of accuracy. Contrary to the traditional belief that only the supercell approach can capture the effect of local chemistry, we demonstrate that local chemistry also influences

γ_{_{I S F}}

in the axial Ising model. We also propose a new formula

γ_{_{I S F}} = 5 E_{A B A B C} - 5 E_{A B C}

, which is similarly efficient, simpler, and more accurate compared to the widely used

γ_{_{I S F}} = E_{A B} + 2 E_{A B A C} - 3 E_{A B C}

. We tested the new formula on pure Ni, Ni-Co alloys, and Cr-Mn-Fe-Co-Ni high entropy alloys and found satisfactory results.

在这项研究中，我们重新审视了用于计算本征堆积断层能量（γISF）的轴向伊辛模型，这在合金设计中非常重要。我们发现，直接比较有断层和无断层的 fcc 堆积能量的超级电池方法是伊辛模型的一种特定解决方案，而且是相同精度等级的解决方案中最优雅、最高效的。与只有超级电池方法才能捕捉局部化学效应的传统观点相反，我们证明了局部化学也会影响轴向伊辛模型中的γISF。我们还提出了一个新公式 γISF=5EABABC-5EABC，与广泛使用的 γISF=EAB+2EABAC-3EABC相比，它同样高效、简单、准确。我们在纯镍、镍-钴合金和铬-锰-铁-镍高熵合金上测试了新公式，结果令人满意。

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引用次数: 0

Advancing refractory high entropy alloy development with AI-predictive models for high temperature oxidation resistance 利用抗高温氧化人工智能预测模型推进难熔高熵合金开发

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2024-10-01 DOI: 10.1016/j.scriptamat.2024.116394

Stéphane Gorsse , Wei-Chih Lin , Hideyuki Murakami , Gian-Marco Rignanese , An-Chou Yeh

Refractory high-entropy alloys (RHEAs) and complex concentrated alloys (RCCAs) are vital for high-temperature applications beyond the capabilities of Ni-based superalloys. Traditional methods for predicting oxidation resistance in these alloys are often inaccurate and resource-intensive. This study introduces a novel approach using Gradient Boosted Decision Trees (GBDT), an artificial intelligence technique, to predict specific mass gain due to oxidation. Utilizing a dataset synthesized from extensive literature and characterized by diverse alloy compositions and oxidation conditions, the model was trained using Iterated Nested k-fold Cross Validation with Shuffling (INKCVS). Our findings demonstrate that the GBDT model achieves a good balance between accuracy and generalization capacity in predicting oxidation resistance, as validated experimentally with selected alloys. This approach not only enhances prediction accuracy but also significantly reduces the need for extensive experimental testing, facilitating rapid development of new high-performance materials.

难熔高熵合金（RHEAs）和复杂浓缩合金（RCCAs）对于镍基超级合金无法胜任的高温应用至关重要。预测这些合金抗氧化性的传统方法往往不准确，而且耗费大量资源。本研究采用梯度提升决策树 (GBDT) 这一人工智能技术，引入了一种新方法来预测氧化引起的比质量增加。该模型利用从大量文献中合成的数据集，以不同的合金成分和氧化条件为特征，使用带洗牌的迭代嵌套 k 倍交叉验证（INKCVS）进行训练。我们的研究结果表明，GBDT 模型在预测抗氧化性方面实现了准确性和概括能力之间的良好平衡，这一点已在选定合金的实验中得到验证。这种方法不仅提高了预测精度，还大大减少了对大量实验测试的需求，促进了新型高性能材料的快速开发。

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引用次数: 0

Stress increase by nanoscale hcp precipitates in HfNbTaTiZr high entropy alloys HfNbTaTiZr 高熵合金中的纳米级 hcp 沉淀增加应力

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2024-10-01 DOI: 10.1016/j.scriptamat.2024.116401

Hiroyuki Y. Yasuda , Yusuke Yamada , Masato Onishi , Hiroki Suzuki , Ken Cho , Satoshi Ichikawa , Takeshi Nagase

HfNbTaTiZr high entropy alloys show a stress increase around 873 K, especially in the single crystals. At 873 K, the bcc single phase is decomposed into the bcc1 and bcc2 phases due to spinodal decomposition with composition modulation along 〈100〉 direction. The bcc1 phase has Zr- and Hf-rich composition, while Nb and Ta are enriched in the bcc2 phase. Next, the hcp phase is precipitated along the bcc1 phase. As a result, the hcp phase is aligned parallel to {100} plane of the bcc phase. The fine hcp phase acts as a strong barrier to the dislocation motion, resulting in the stress increase at 873 K.

HfNbTaTiZr 高熵合金在 873 K 附近显示出应力增加，尤其是在单晶体中。在 873 K 时，bcc 单相由于旋光分解而分解为 bcc1 和 bcc2 相，成分沿〈100〉方向发生调制。bcc1 相富含 Zr 和 Hf，而 bcc2 相则富含 Nb 和 Ta。接下来，hcp 相沿着 bcc1 相沉淀。因此，hcp 相平行于 bcc 相的{100}平面。细小的 hcp 相成为位错运动的强大障碍，导致 873 K 时应力增加。

引用次数: 0

Blue to UV upconversion properties of Pr3+ doped ACaF3 (A = K, Rb, Cs) phosphors 掺杂 Pr3+ 的 ACaF3（A = K、Rb、Cs）荧光粉的蓝紫外上转换特性

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2024-09-30 DOI: 10.1016/j.scriptamat.2024.116395

Nadiia Rebrova , Alexander Grippa , Patrycja Zdeb , Przemysław J. Dereń

Materials capable of converting visible light into the ultraviolet C (UVC) region are promising candidates for antimicrobial technology and photocatalytic applications. In this work, the effective UVC upconversion phosphors ACaF₃:Pr³⁺ (A = K, Rb, Cs) were synthesized using solid state reactions. Upconverted emissions in the range from 230 to 315 nm were obtained with 444 nm laser excitation. The dependence of upconverted luminescence on pump power, the concentration of Pr³⁺ ions, and the decay profiles of upconverted luminescence provide insights into the primary mechanisms responsible for upconversion. Among the obtained fluoroperovskites, the rubidium composition showed the most intense luminescence. Additionally, ACaF₃:1 %Pr³⁺ exhibits a manifold increase in upconversion emission compared to the previously studied reference material LiYF₄:1 %Pr³⁺, indicating the potential use of fluoroperovskites for surface decontamination.

能够将可见光转化为紫外线 C（UVC）区域的材料是抗菌技术和光催化应用的理想候选材料。在这项工作中，利用固态反应合成了有效的紫外线上转换荧光粉 ACaF3:Pr3+（A = K、Rb、Cs）。在 444 nm 激光激发下，获得了 230 至 315 nm 范围内的上转换发射。上转换发光与泵浦功率、Pr3+ 离子浓度的关系以及上转换发光的衰减曲线，使人们对上转换的主要机制有了更深入的了解。在所获得的氟包荧光石中，铷成分显示出最强烈的发光。此外，与之前研究过的参考材料 LiYF4:1 %Pr3+ 相比，ACaF3:1 %Pr3+ 的上转换发射率提高了数倍，这表明氟包玉有可能用于表面净化。

引用次数: 0

Promoting the ordering of L10-FeNi phase via chemical interactions with substrate: A molecular dynamics simulation study 通过与基底的化学作用促进 L10-FeNi 相的有序化：分子动力学模拟研究

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2024-09-28 DOI: 10.1016/j.scriptamat.2024.116398

Masayuki Okugawa , Dmitri V. Louzguine-Luzgin , Yuichiro Koizumi , Takeshi Nakanishi

The L1₀-type FeNi intermetallic phase is an important rare-earth-free magnetic material. However, its fabrication remains challenging. In this paper, we propose a chemical-interaction-enhanced ordering mechanism in vapor deposition processes, which is supported by molecular dynamics deposition simulations. Additionally, we describe guidelines for the fabrication of further ordered intermetallic thin films. Thus, we present not only the fabrication of an L1₀-type FeNi intermetallic magnet but also guidelines for developing diverse structural and functional layer-ordered intermetallic materials.

L10 型铁镍金属间相是一种重要的无稀土磁性材料。然而，其制备仍然具有挑战性。在本文中，我们提出了在气相沉积过程中化学反应增强的有序化机制，并得到了分子动力学沉积模拟的支持。此外，我们还介绍了进一步有序金属间薄膜的制备指南。因此，我们不仅提出了 L10 型铁镍金属间磁体的制造方法，还提出了开发各种结构和功能层有序金属间材料的指导原则。

引用次数: 0

Effect of A-site non-stoichiometry in NaNbO3 ceramics NaNbO3 陶瓷中 A 位非化学计量的影响

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2024-09-28 DOI: 10.1016/j.scriptamat.2024.116384

Ali Hussain , Ahmed Gadelmawla , Juliana G. Maier , Gina E. Eyoum , Hidetoshi Miyazaki , Koji Kimura , Koichi Hayashi , Kyle G. Webber

NaNbO₃ (NN) is a potentially promising material for energy storage and conversion. Understanding the structure-property relationships of NN is crucial for its precise development and implementation in various devices. This work reports the effect of Na non-stoichiometry on structure and ferroelectric properties of polycrystalline NN ceramics. Slight deviations of Na content in NN were observed to create large variations in microstructure, such as grain morphology and reduction in grain size. An insignificant phase change is observed in x-ray diffraction analysis; however, the pair distribution function (PDF) results show a nonuniform atomic displacement which are not directly observed by standard crystallographic techniques. A small amount of Na excess (2 mol.%) in NN enhanced the dielectric constant, polarization, and strain response, whereas a deficiency of same amount degrades electromechanical performance. This work not only explores Na non-stoichiometric effect in NN, but also provides a pathway for development of high performance NN-based ceramics.

NaNbO3（氮氧化物）是一种具有潜力的能量存储和转换材料。了解 NN 的结构-性能关系对其在各种设备中的精确开发和应用至关重要。本研究报告了 Na 非全度性对多晶 NN 陶瓷结构和铁电特性的影响。据观察，NN 中 Na 含量的微小偏差会导致微观结构的巨大变化，如晶粒形态和晶粒尺寸的减小。在 X 射线衍射分析中观察到的相变并不明显；然而，原子对分布函数（PDF）结果显示了非均匀的原子位移，而标准晶体学技术并不能直接观察到这种位移。在 NN 中过量添加少量 Na（2 摩尔%）会增强介电常数、极化和应变响应，而过量添加 Na 则会降低机电性能。这项工作不仅探索了 NN 中 Na 的非化学计量效应，还为开发高性能 NN 基陶瓷提供了一条途径。

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引用次数: 0

Template-synthesizing hollow cubic CeO2/Co3O4 heterostructure as electrocatalysts for sensing hydrogen peroxide 模板合成空心立方 CeO2/Co3O4 异质结构作为感应过氧化氢的电催化剂

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2024-09-27 DOI: 10.1016/j.scriptamat.2024.116397

Hao Zhou , Huali Zheng , Wenbing Shi , Xiaoqing Ma

H₂O₂ as an important intermediary is becoming more widely acknowledged, and interest in its detection has increased significantly. Herein, we developed a hollow cubic CeO₂/Co₃O₄ heterostructure and further employed as non-enzymatic H₂O₂ detection sensor through a series of facile synthesis strategies using cobalt-based zeolitic imidazolate framework as a template. The synthesized CeO₂/Co₃O₄ with huge cavity structure offers numerous electrocatalytic active sites for the target analyte, thus endowing its high sensitivity (60.5 μA^. mM⁻¹cm⁻²), excellent selectivity, broad detection range for H₂O₂ (10 μM -1 mM), and favorable working potential (-0.45 V). Not only that the CeO₂/Co₃O₄ sensor achieved satisfactory recovery and accuracy in real lake-water samples.

H2O2 作为一种重要的中间产物正得到越来越广泛的认可，人们对其检测的兴趣也大大增加。在此，我们以钴基沸石咪唑酸盐框架为模板，通过一系列简便的合成策略，开发了一种空心立方 CeO2/Co3O4 异质结构，并进一步将其用作非酶促 H2O2 检测传感器。合成的 CeO2/Co3O4 具有巨大的空腔结构，为目标分析物提供了大量的电催化活性位点，因此具有高灵敏度（60.5 μA. mM-1cm-2）、优异的选择性、宽泛的 H2O2 检测范围（10 μM -1 mM）和良好的工作电位（-0.45 V）。不仅如此，CeO2/Co3O4 传感器还在实际湖水样品中实现了令人满意的回收率和准确度。

引用次数: 0

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