Scripta Materialia最新文献

英文中文

First-principles investigation of alloying effects on stacking fault energies and lattice constants of γ′′-Ni3Nb: A comprehensive study

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

Scripta Materialia

Pub Date : 2025-03-19 DOI: 10.1016/j.scriptamat.2025.116653

Amir Hasan, Sankalp Biswal, Debalay Chakrabarti, Manas Paliwal

The impact of solute elements on the stacking fault energies (SFE) in γ′′-Ni₃Nb is imperative to ascertain to design of new Ni-based superalloys. Although few experimental studies are available that determine the SFE in Ni alloys, a comprehensive and systematic study on the effect of solute elements on γ′′-Ni₃Nb is unknown. In this study, first-principles calculations based on density functional theory were employed to investigate the effect of solutes. All the relevant d-block elements were evaluated. Substitutions at Ni and Nb sites were examined to assess their effects on intrinsic stacking fault (ISF), superlattice intrinsic stacking fault (SISF), and anti-phase boundary (APB-I) energies. The study elucidated that Ti, V, Co, and Fe are expected to inhibit the formation of detrimental delta phase and improve the mechanical properties. These findings offer insights into optimizing γ′′-strengthened Ni-based superalloys through tailored alloying strategies for enhancing the application of these alloys.

溶质元素对γ′′-Ni3Nb 中堆叠断层能（SFE）的影响对于确定新型镍基超合金的设计至关重要。虽然确定镍合金中 SFE 的实验研究很少，但关于溶质元素对γ′′-Ni3Nb 影响的全面系统研究尚属未知。本研究采用基于密度泛函理论的第一性原理计算来研究溶质的影响。对所有相关的 d 块元素都进行了评估。对镍和铌位点的取代进行了研究，以评估它们对本征堆积断层（ISF）、超晶格本征堆积断层（SISF）和反相界（APB-I）能量的影响。研究阐明，钛、钒、钴和铁有望抑制有害三角相的形成，并改善机械性能。这些发现为通过量身定制的合金策略优化γ′′-强化镍基超级合金以提高这些合金的应用提供了启示。

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引用次数: 0

Convolutional neural network for automated quantitative analysis of non-destructively acquired three-dimensional corrosion pit morphology data

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

Scripta Materialia

Pub Date : 2025-03-19 DOI: 10.1016/j.scriptamat.2025.116660

Kasturi Narasimha Sasidhar, Rohan Ahuja, Carson Lukas, Kumar Sridharan

We have trained an autoencoder-decoder type convolutional neural network for automated quantitative analysis of three-dimensional corrosion-pit morphology data. We have used pit morphology data, acquired non-destructively using scanning white light interferometry from AISI 304 stainless steel specimens subjected to different surface modification treatments, followed by potentiodynamic polarization corrosion testing. The autoencoder was designed to compress the high-dimensional input pit morphology data into a latent space of two variables, from which the decoder produces reconstructions of the input data. Analysis of the compressed data in the latent space led to the identification of a unique vector which encompassed most of the data points. Application of the model to artificially constructed semi-ellipsoidal pits with independently quantifiable morphological characteristics showed that the vector was analogous to ‘effective sharpness’ of pits, helping define a ‘sharpness/bluntness’ metric for arbitrarily shaped corrosion pits, that can be linked to their propensity to transition into stress corrosion cracks.

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引用次数: 0

Polar Hopf rings emerge in antiferroelectrics

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

Scripta Materialia

Pub Date : 2025-03-19 DOI: 10.1016/j.scriptamat.2025.116649

Ke Xu , Shouzhe Dong , Huayu Yang , Changqing Guo , Deshan Liang , Jing Wang , Houbing Huang

Hopfions are widely involved in topology, group theory, optics, etc. Recently Hopfion rings have been successfully characterized in a magnet, which makes them promising objects for electronic information applications. Here, we reveal that high-density polar transitions at domain boundaries are a condition for topological domain generation. Based on this, we investigate polar Hopf rings in the incommensurate antiferroelectric, which consist of two intertwined vortices and are mathematically equivalent to a

2_{1}^{2}

link in topology. The superposition of three-dimensional high-frequency polar waves with different orientations at domain boundaries is responsible for the stability of polar Hopf rings. Furthermore, we demonstrate the reversible switching between polar Hopf rings and trivial domain by an electron beam. Our findings of atomic-scale Hopf rings may provide direction for the design of next-generation high-density electronic information devices.

霍普菲斯广泛涉及拓扑学、群论、光学等领域。最近，Hopfion 环在磁体中被成功地表征出来，这使它们成为电子信息应用的前景广阔的对象。在这里，我们揭示了畴边界的高密度极性转变是拓扑畴产生的条件。在此基础上，我们研究了不互斥反铁电中的极性霍普夫环，它由两个相互交织的漩涡组成，在拓扑数学上等同于 a212link。具有不同方向的三维高频极性波在域边界的叠加是极性霍普夫环稳定的原因。此外，我们还展示了电子束在极性霍普夫环和三维畴之间的可逆切换。我们对原子尺度霍普夫环的发现可能为下一代高密度电子信息设备的设计提供了方向。

引用次数: 0

Size effects of topological vortex domain in BiFeO3 nanoisland by phase-field simulations

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

Scripta Materialia

Pub Date : 2025-03-18 DOI: 10.1016/j.scriptamat.2025.116633

Shiyu Tang , Changqing Guo , Jing Wang , Houbing Huang

Bismuth ferrite nanoislands offer unique advantages in ferroelectric applications due to their ability to form stable topological vortex domains, which are crucial for advanced device designs. These vortex domains, driven by topological properties, hold significant potential for enhancing non-volatile memory and energy storage applications. In this study, we systematically investigate the effects of three key geometric factors—height, length-to-height ratio, and slope—on the stability of vortex domains using phase-field simulations. Our results demonstrate that larger length-to-height ratios, higher slopes, and smaller heights promote the formation and stability of vortex domains. Conversely, negative slopes hinder vortex formation, but increasing the length-to-height ratio compensates for this effect, stabilizing switchable vortex domains. A phase diagram is constructed to illustrate the combined influence of these three parameters, identifying conditions that favor vortex stability. These findings provide valuable insights into the geometric design of ferroelectric nanoislands with tailored topological domain structures, which could significantly impact the development of next-generation ferroelectric devices and logic units based on topological vortex configurations.

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引用次数: 0

Improving deformability of brittle intermetallics via introducing mobile dislocations across coherent interfaces

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

Scripta Materialia

Pub Date : 2025-03-16 DOI: 10.1016/j.scriptamat.2025.116638

Ke Xu , Anand Mathew , Zhongxia Shang , Yifan Zhang , Chao Shen , Benson Kunhung Tsai , Jianan Shen , Haiyan Wang , Xinghang Zhang

Intermetallics are generally brittle at room temperature, severely limiting their applications. Using CoAl 100 nm/Fe 10 nm nanolaminate as a model system, we demonstrate a strategy for improving deformability of brittle intermetallics via introducing mobile dislocations across coherent interfaces. High-density pre-existing mobile dislocations are introduced into Fe layers via ion peening. In situ micropillar compression tests show the model system has high yield strength, 3.5 GPa, and sustainable work hardening to 5 GPa with substantial uniform plastic deformation, exhibiting superior strength-deformability synergy. Transmission electron microscopy studies reveal the mobile dislocations continuously propagate from Fe into CoAl across the coherent interface, accommodating the considerable plastic deformation. This study provides a fresh perspective for enhancing room temperature plasticity in a wide range of brittle materials.

引用次数: 0

Early stage strain localization at grain boundaries during fatigue studied using in situ electron channeling contrast imaging and high-resolution electron backscattered diffraction

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

Scripta Materialia

Pub Date : 2025-03-14 DOI: 10.1016/j.scriptamat.2025.116647

Yang Su, Josh Kacher

In situ high-resolution electron backscattered diffraction is combined with electron channeling contrast imaging to study the interactions of dislocations and associated stress fields near grain boundaries in austenitic stainless steel 316L samples at the early stages of fatigue. The influence of fatigue stress amplitude on strain irreversibilities at grain boundaries was also investigated. It was found that dislocation pile-ups formed at 150 or 220 MPa are fully or partially released by reversing the loading direction, and the stress fields associated with those pile-ups are also fully or partially reversible between maximum tension and compression. In contrast, the dislocation networks formed at 300 MPa remain stable and irreversible. The cause of irreversibility at 150 MPa and 220 MPa was found to be dislocation debris generated by reversible dislocation glide, while at 300 MPa the irreversibility is mainly a result of tangles formed by multiple slip systems intersecting each other.

原位高分辨率电子反向散射衍射与电子通道对比成像相结合，研究了疲劳早期奥氏体不锈钢 316L 样品晶界附近位错与相关应力场的相互作用。此外，还研究了疲劳应力振幅对晶界应变不可逆性的影响。研究发现，在 150 或 220 兆帕斯卡压力下形成的位错堆积可通过逆转加载方向完全或部分释放，与这些堆积相关的应力场也可在最大拉伸和压缩之间完全或部分逆转。相比之下，在 300 兆帕时形成的位错网络保持稳定且不可逆。研究发现，在 150 兆帕和 220 兆帕下不可逆的原因是可逆差排滑行产生的差排碎屑，而在 300 兆帕下不可逆的主要原因是多个滑移系统相互交叉形成的纠结。

引用次数: 0

Chloride-induced stress corrosion crack propagation mechanisms in austenitic stainless steel are mechanically driven

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

Scripta Materialia

Pub Date : 2025-03-14 DOI: 10.1016/j.scriptamat.2025.116652

Ronit Roy , Haozheng J. Qu , Keyou S. Mao , Janelle P. Wharry

The objective of this study is to understand the mechanical aspects of chloride-induced stress corrosion cracking (CISCC) in austenitic stainless steel. CISCC is a critical degradation mode in austenitic stainless steel, so understanding its mechanisms is essential for predicting material integrity and lifetime. Here, CISCC is studied by transmission Kikuchi diffraction and transmission electron microscopy for two cases: propagation into a lower Schmid factor grain and a higher Schmid factor grain. The evolution of deformation fields near the crack-tip is estimated through local misorientations and geometrically necessary dislocations, and are more severe in the lower Schmid factor grain. In both grain types, cross slips are distributed closer to the crack, while co-planar slips appear away from the crack, revealing consistent crack-tip deformations. Strain-induced α’-martensite transformations occur in the higher Schmid factor grain. These results imply that grain texture can be used to predict and mitigate CISCC propagation in austenitic stainless steel.

本研究旨在了解奥氏体不锈钢中氯化物诱导应力腐蚀开裂（CISCC）的机械方面。CISCC 是奥氏体不锈钢的一种关键降解模式，因此了解其机理对于预测材料的完整性和使用寿命至关重要。本文通过透射菊池衍射和透射电子显微镜研究了两种情况下的 CISCC：向低施密特因子晶粒和高施密特因子晶粒传播。裂纹尖端附近变形场的演变是通过局部错向和几何上必要的位错估算出来的，在低施密特因子晶粒中变形场的演变更为严重。在这两种晶粒类型中，交叉滑移分布在更靠近裂纹的地方，而共平面滑移则出现在远离裂纹的地方，这揭示了一致的裂纹尖端变形。在施密特因子较高的晶粒中，出现了应变诱导的α'-马氏体转变。这些结果表明，晶粒纹理可用于预测和减缓奥氏体不锈钢中的 CISCC 扩展。

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引用次数: 0

Significant austenite decomposition during slow heating of cold-rolled medium Mn steel with a high fraction of pre-existing austenite

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

Scripta Materialia

Pub Date : 2025-03-13 DOI: 10.1016/j.scriptamat.2025.116636

Saeed Sadeghpour , Roohallah Surki Aliabad , Shubo Wang , Vahid Javaheri , Harishchandra Singh , Mahesh Somani , Dong-Woo Suh , Pentti Karjalainen , Jukka Komi

In-depth analysis of phase transformations during continuous heating (2.4 °C/s) of 50 % cold-rolled Fe-6Mn-2Al-1Si-0.4C (wt.%) steel with 32 % pre-existing austenite was conducted using in-situ high-energy synchrotron X-ray diffraction and microstructural characterisation. Significant austenite decomposition was found to occur in two stages between 226 and 530 °C and 530–600 °C, involving bainitic transformation and cementite precipitation, respectively, reducing the austenite fraction to 17.5 %. Lattice parameter changes suggested C enrichment in austenite during bainite formation and C and Mn depletion during precipitation. The austenite fraction increased around 650 °C, yielding 8 % new austenite by 680 °C in ∼40 s and 7 % during isothermal holding at 680 °C for 600 s. A further 3 % decrease during cooling, presumably due to pearlite formation, resulted in a final austenite fraction of 29.5 %, slightly below the initial level but further enriched in C and Mn. These findings provide insights into austenite evolution during thermal processing of cold-rolled medium Mn steels.

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引用次数: 0

Role of the third composition and its A-site cation off-centering mechanism in ternary BiFeO3‒BaTiO3-based piezoelectric ceramics

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

Scripta Materialia

Pub Date : 2025-03-13 DOI: 10.1016/j.scriptamat.2025.116637

Hyunwook Nam , Sangwook Kim , Ichiro Fujii , Motoki Aruga , Shintaro Ueno , Yoshihiro Kuroiwa , Satoshi Wada

Ternary BiFeO₃‒BaTiO₃ (BFBT)-based ceramics often exhibit a higher piezoelectricity compared to binary BFBT ceramics. However, the origin of the enhanced piezoelectricity in ternary ceramics remains unclear. In this study, we investigated the role of the third composition by examining the pseudo-cubic symmetry of Bi(Mg_0.5Ti_0.5)O₃ (BMT)-modified BFBT piezoelectric ceramics using high-energy synchrotron radiation X-ray diffraction and the Rietveld method. Our experimental results validate the critical influence of Bi ion off-centering displacement, as the largest Bi ion off-centering displacement at a specific third composition demonstrates the highest piezoelectric properties. The displacement of Bi ions varies with the Bi-O covalent bond length and repulsive interactions between the off-centered Bi and B-site cations. This study highlights the importance of the ionic radii of the B-site cations in the third composition for high-performance BFBT-based piezoelectric ceramics.

{"title":"Role of the third composition and its A-site cation off-centering mechanism in ternary BiFeO3‒BaTiO3-based piezoelectric ceramics","authors":"Hyunwook Nam , Sangwook Kim , Ichiro Fujii , Motoki Aruga , Shintaro Ueno , Yoshihiro Kuroiwa , Satoshi Wada","doi":"10.1016/j.scriptamat.2025.116637","DOIUrl":"10.1016/j.scriptamat.2025.116637","url":null,"abstract":"<div><div>Ternary BiFeO<sub>3</sub>‒BaTiO<sub>3</sub> (BFBT)-based ceramics often exhibit a higher piezoelectricity compared to binary BFBT ceramics. However, the origin of the enhanced piezoelectricity in ternary ceramics remains unclear. In this study, we investigated the role of the third composition by examining the pseudo-cubic symmetry of Bi(Mg<sub>0.5</sub>Ti<sub>0.5</sub>)O<sub>3</sub> (BMT)-modified BFBT piezoelectric ceramics using high-energy synchrotron radiation X-ray diffraction and the Rietveld method. Our experimental results validate the critical influence of Bi ion off-centering displacement, as the largest Bi ion off-centering displacement at a specific third composition demonstrates the highest piezoelectric properties. The displacement of Bi ions varies with the Bi-O covalent bond length and repulsive interactions between the off-centered Bi and B-site cations. This study highlights the importance of the ionic radii of the B-site cations in the third composition for high-performance BFBT-based piezoelectric ceramics.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"262 ","pages":"Article 116637"},"PeriodicalIF":5.3,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143619446","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Formation of an ordered phase in hcp precipitates during aging of bcc HfNbTaTiZr high-entropy alloy

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

Scripta Materialia

Pub Date : 2025-03-12 DOI: 10.1016/j.scriptamat.2025.116634

Yujun Zhao , Felix Großwendt , Maik Rajkowski , Parham Gemagami , Régis Poulain , Loïc Perrière , Jean-Philippe Couzinié , Sebastian Weber , Guillaume Laplanche , Tong Li

The role of O in the precipitation behavior at high temperatures of the equiatomic body-centered cubic (bcc) HfNbTaTiZr high-entropy alloy remains unclear and hence is investigated in this work. We employed transmission electron microscopy and atom probe tomography to reveal structural and compositional evolutions of precipitation in HfNbTaTiZr upon isothermal aging at 1200 °C. Due to the presence of O in the atmosphere, a Zr-Hf-rich hexagonal closed-packed (hcp) phase precipitates from the bcc matrix after 200 h. Due to the gradual uptake of O by the alloy from 200 h to 500 h, the Ti and O concentrations of the hcp phase increase. This results in the formation of an ordered phase in the hcp phase with a structure similar to Ti₃O, whose number density and size slightly increase with time. As the hcp phase is increasingly reinforced by oxygen solutes and oxide precipitates, it becomes harder.

引用次数: 0

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全部 ACS Publications Elsevier ieeexplore Springer The Royal Society of Chemistry Wiley

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全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.

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