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Thermal and dynamic partition of dumbbell interstitials in complex concentrated alloys 复杂浓缩合金中哑铃状间隙的热分割和动态分割
IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-23 DOI: 10.1016/j.scriptamat.2024.116392
Peng Wei , Assel Aitkaliyeva , Douglas Spearot , Yongfeng Zhang
Complex concentrated alloys (CCAs) are promising candidates for applications in extreme conditions, such as irradiation where interstitial mediated diffusion is important. In CCAs with N principal elements, N(N+1)2 types of dumbbell interstitials exist. Currently, there is no way to predict the thermal partition (fractional concentration at equilibrium) and the dynamic partition (fractional time an interstitial spends during diffusion) of each type of dumbbell interstitial. To mitigate this issue, this work proposes a theoretical model for computing the equilibrium concentrations and thermal partition of dumbbell interstitials in CCAs and validates the model using grand canonical Monte Carlo simulations. Lattice kinetic Monte Carlo simulations show that the thermal partition is equivalent to the dynamic partition, and both are governed by composition and formation energies of dumbbells. The model proposed provides a foundation for understanding radiation enhanced diffusion and induced segregation in CCAs under irradiation.
复杂的浓缩合金(CCA)在辐照等极端条件下的应用前景广阔,因为在这些条件下,间隙介导的扩散非常重要。在具有 N 种主要元素的 CCA 中,存在 N(N+1)2 种哑铃状间隙。目前,还没有办法预测每种哑铃状间质的热分区(平衡时的浓度分数)和动态分区(间质在扩散过程中花费的时间分数)。为了缓解这一问题,本研究提出了一个理论模型,用于计算 CCA 中哑铃状间质的平衡浓度和热分区,并使用大规范蒙特卡罗模拟验证了该模型。晶格动力学蒙特卡洛模拟表明,热分区等同于动态分区,两者都受哑铃的组成和形成能的制约。所提出的模型为理解辐照下 CCA 的辐射增强扩散和诱导偏析提供了基础。
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引用次数: 0
Grain boundary assisted formation of disordered layers 晶界辅助形成无序层
IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-21 DOI: 10.1016/j.scriptamat.2024.116378
Eugen Rabkin , Alexander R. Umantsev
It has been observed that formation of nanoscale interfacial disordered layers adjacent to grain boundaries of highly ordered grains leads to ultrahigh yield strength accompanied by large tensile ductility of the alloy. We propose a theoretical description and formulate criteria of existence of such layers and present strategies of alloy design based on the proposed theory.
据观察,在高度有序晶粒的晶界附近形成纳米级界面无序层会导致合金具有超高的屈服强度和较大的拉伸延展性。我们提出了理论描述,制定了此类层存在的标准,并介绍了基于所提理论的合金设计策略。
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引用次数: 0
Using ab initio molecular dynamics to determine the mobility of single, di and tri self-interstitial configurations in hcp Zr 利用 ab initio 分子动力学确定 hcp Zr 中单、二和三自间隙构型的迁移率
IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-21 DOI: 10.1016/j.scriptamat.2024.116386
Clément Sakaël , Christophe Domain , Antoine Ambard , Ludovic Thuinet , Alexandre Legris
Atomic configurations and activation energies for diffusion of point defects and point defects clusters are important elements to consider when predicting the microstructural evolution of zirconium-based materials under irradiation. Using Density Functional Theory (DFT) we performed molecular dynamics (MD) calculations to determine the diffusion coefficient of self-interstitials (SIA) clusters containing up to three atoms in the hexagonal close packed (hcp) structure of zirconium. The calculated values of the activation energy for single SIA diffusion are in line with previous DFT studies performed with accurate constrained minimization techniques, which validates the adopted methodology. Diffusion in the basal plane is similar for mono-, di- and tri-SIAs but diffusion along the c axis is significantly slowed down by the addition of SIA. Quantitative differences with existing empirical potential results highlight the usefulness of the ab initio MD calculations reported in this work.
在预测辐照下锆基材料的微观结构演变时,点缺陷和点缺陷簇扩散的原子构型和活化能是需要考虑的重要因素。我们利用密度泛函理论(DFT)进行了分子动力学(MD)计算,以确定在锆的六方紧密堆积(hcp)结构中最多包含三个原子的自间隙(SIA)簇的扩散系数。单个 SIA 扩散的活化能计算值与之前使用精确约束最小化技术进行的 DFT 研究结果一致,这验证了所采用的方法。单SIA、二SIA和三SIA在基底面上的扩散相似,但沿c→轴的扩散因加入SIA而明显减慢。与现有经验电位结果的定量差异凸显了本研究中报告的 ab initio MD 计算的实用性。
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引用次数: 0
Annealing-dependent elastic microstructure in a Zr-based metallic glass 锆基金属玻璃中与退火有关的弹性微观结构
IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-19 DOI: 10.1016/j.scriptamat.2024.116380
R. Rashidi , B. Riechers , J.M. Rosalie , R. Maaß
In this letter, we demonstrate the robust presence of an elastic microstructure in a Zr-based metallic glass (MG) with a characteristic length-scale of the order of 100 nm. This length scale increases systematically towards the MG surface in differently sized casts, whereas thermal relaxation homogenizes both the internal length-scale gradient and the magnitude of the elastic fluctuations. Strongest changes during relaxation arise in the stiffest parts of the elastic microstructure. These findings indicate that the elastic microstructure emerges due to cooling constraints and may therefore be a microstructural manifestation of the internal residual stresses that arise during MG-solidification.
在这封信中,我们证明了 Zr 基金属玻璃 (MG) 中弹性微结构的强大存在,其特征长度尺度为 100 nm。在不同尺寸的铸件中,该长度尺度向 MG 表面系统地增加,而热松弛则使内部长度尺度梯度和弹性波动的幅度趋于均匀。松弛过程中最强烈的变化出现在弹性微结构中最坚硬的部分。这些发现表明,弹性微观结构是由于冷却限制而产生的,因此可能是 MG 凝固过程中产生的内部残余应力的微观结构表现。
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引用次数: 0
Role of retrogression and reaging in suppressing hydrogen-induced transgranular cracking in 7xxx Al alloys 逆变和再时效在抑制 7xxx Al 合金中氢诱导的跨晶格裂纹中的作用
IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-19 DOI: 10.1016/j.scriptamat.2024.116383
Yafei Wang , Hiroyuki Toda , Hiro Fujihara , Kazuyuki Shimizu , Kyosuke Hirayama , Akihisa Takeuchi , Masayuki Uesugi
Retrogression and reaging (RRA) treatment is a distinctive approach to counteract hydrogen embrittlement in 7xxx Al alloys without compromising strength. However, the mechanistic understanding of RRA has long centered around grain-boundary-related phenomena, while the roles of grain-interior microstructures in hydrogen embrittlement have remained unclear. Here, we demonstrate the beneficial effect of RRA in reducing transgranular cracks in a specially selected high-Zn alloy that exhibits fully quasi-cleavage cracking, thereby enabling the precise decoupling of grain-interior and grain-boundary mechanisms. Using synchrotron radiation 3D observations, we identify a significant delay in the initiation of transgranular cracks in RRA-treated specimens as compared to those in the peak-aged condition. Atomic-resolution electron microscopy observations confirm the grain-interior partial transformation from the coherent η’ phase to the semi-coherent η phase. It is proposed that the increased fraction of semi-coherent η/Al interfaces reduces hydrogen coverage at coherent interfaces, thereby suppressing transgranular hydrogen-induced debonding on the slip planes.
退火和再时效(RRA)处理是一种独特的方法,可在不影响强度的情况下消除 7xxx Al 合金中的氢脆。然而,人们对 RRA 的机理理解长期以来一直集中在与晶界相关的现象上,而晶粒内部微结构在氢脆中的作用仍不清楚。在这里,我们展示了 RRA 在减少专门选定的高锌合金跨晶格裂纹方面的有益效果,这种合金表现出完全的准脆化裂纹,从而实现了晶粒内部和晶界机制的精确解耦。通过同步辐射三维观测,我们发现经 RRA 处理的试样与峰值时效试样相比,跨晶格裂纹的产生时间明显推迟。原子分辨率电子显微镜观察证实了晶粒内部从相干η'相向半相干η相的部分转变。据推测,半相干 η/Al 界面比例的增加降低了相干界面的氢覆盖率,从而抑制了滑移面上的跨晶粒氢致脱粘。
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引用次数: 0
Double barocaloric effects in ferroelastic Pb3V2O8 铁弹性 Pb3V2O8 中的双重巴焦效应
IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-19 DOI: 10.1016/j.scriptamat.2024.116385
Peng Wang , Tingjiao Xiong , Jiang Zhu , Chenlong Wei , Keke Liu , Peng Tong
Barocaloric (BC) materials are a category of solid-state refrigerants with great potential for use in future refrigerators. Here we reported the double BC effects in ferroelastic Pb3V2O8. Upon heating, it undergoes a transition from the distorted monoclinic α phase to monoclinic β phase at 273 K, and then the β phase transfers to the rhombhedral γ phase at 375 K. Applying pressure shifts the α-β and β-γ transitions to higher and lower temperatures, respectively. By applying a pressure of 100 MPa, the isothermal entropy changes are -6.4 JK-1kg-1 and 11.6 JK-1kg-1 for the α-β and β-γ transitions, corresponding to the adiabatic temperature change of 5.9 K and -9.7 K, respectively. The conventional and inverse BC effects are attributed to the lattice expansion and contraction during the α-β and β-γ transitions, respectively. Such double BC effects enable automatic switching between cooling and heating modes according to the changes of ambient temperature.
巴洛克(BC)材料是一类固态制冷剂,在未来的冰箱中具有巨大的应用潜力。在这里,我们报告了铁弹性 Pb3V2O8 中的双重 BC 效应。加热时,Pb3V2O8 在 273 K 时从扭曲的单斜α相转变为单斜β相,然后在 375 K 时从β相转变为菱面体γ相。施加 100 MPa 压力时,α-β 和 β-γ 转变的等温熵变分别为 -6.4 JK-1kg-1 和 11.6 JK-1kg-1,对应绝热温度变化分别为 5.9 K 和 -9.7 K。传统 BC 效应和反 BC 效应分别归因于晶格在 α-β 和 β-γ 转变过程中的膨胀和收缩。这种双 BC 效应可根据环境温度的变化在冷却和加热模式之间自动切换。
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引用次数: 0
Revealing extraordinary plasticity in single crystal Fe-15Mn-10Cr-8Ni-4Si alloy 揭示单晶铁-15Mn-10Cr-8Ni-4Si 合金的超常塑性
IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1016/j.scriptamat.2024.116382
Digvijay Singh, Fumiyoshi Yoshinaka, Susumu Takamori, Satoshi Emura, Takahiro Sawaguchi

An extraordinary elongation of over 156 % was achieved in single crystal Fe-15Mn-10Cr-8Ni-4Si alloy, which shows γ → ε → α’ transformation. Tensile tests were conducted along the 〈414〉, 〈111〉, and 〈100〉 directions, and the deformed microstructure was characterized with electron-backscattering diffraction (EBSD). Elongation in 〈414〉 orientation (156 %) was highest as ever recorded in metallic alloy—approximately twice that of conventional TWIP steels. Mechanical behavior in 〈414〉 is characterized with slow work hardening, with upward curvature in the stress–strain curve. EBSD analysis revealed 45 % of ε-martensite and significant γ-twin microstructure components in 〈414〉. In initial stage, deformation was marked by planar slip and a sluggish γ → ε transformation, activating a single ε-martensite variant with a Schmid factor of 0.5. Later stages witnessed crystal rotation towards 〈112〉, generating multiple shear bands and distinct ε variants. Fractures predominantly occurred along the 〈011〉 direction, with the fracture surface exhibiting a ductile nature.

单晶铁-15Mn-10Cr-8Ni-4Si 合金实现了超过 156 % 的超常伸长率,呈现出 γ → ε → α' 转变。沿〈414〉、〈111〉和〈100〉方向进行了拉伸试验,并利用电子反向散射衍射(EBSD)对变形的微观结构进行了表征。金属合金在〈414〉方向的伸长率(156%)是有记录以来最高的,大约是传统 TWIP 钢的两倍。414〉取向的机械性能表现为缓慢的加工硬化,应力-应变曲线向上弯曲。EBSD 分析显示,〈414〉中含有 45% 的ε-马氏体和大量的γ-孪晶微观结构成分。在初始阶段,变形以平面滑移和缓慢的γ→ε转变为特征,激活了单一的ε-马氏体变体,施密德因子为0.5。后期,晶体向〈112〉方向旋转,产生了多条剪切带和不同的ε变体。断裂主要沿〈011〉方向发生,断裂面具有韧性。
{"title":"Revealing extraordinary plasticity in single crystal Fe-15Mn-10Cr-8Ni-4Si alloy","authors":"Digvijay Singh,&nbsp;Fumiyoshi Yoshinaka,&nbsp;Susumu Takamori,&nbsp;Satoshi Emura,&nbsp;Takahiro Sawaguchi","doi":"10.1016/j.scriptamat.2024.116382","DOIUrl":"10.1016/j.scriptamat.2024.116382","url":null,"abstract":"<div><p>An extraordinary elongation of over 156 % was achieved in single crystal Fe-15Mn-10Cr-8Ni-4Si alloy, which shows γ → ε → α’ transformation. Tensile tests were conducted along the 〈414〉, 〈111〉, and 〈100〉 directions, and the deformed microstructure was characterized with electron-backscattering diffraction (EBSD). Elongation in 〈414〉 orientation (156 %) was highest as ever recorded in metallic alloy—approximately twice that of conventional TWIP steels. Mechanical behavior in 〈414〉 is characterized with slow work hardening, with upward curvature in the stress–strain curve. EBSD analysis revealed 45 % of ε-martensite and significant γ-twin microstructure components in 〈414〉. In initial stage, deformation was marked by planar slip and a sluggish γ → ε transformation, activating a single ε-martensite variant with a Schmid factor of 0.5. Later stages witnessed crystal rotation towards 〈112〉, generating multiple shear bands and distinct ε variants. Fractures predominantly occurred along the 〈011〉 direction, with the fracture surface exhibiting a ductile nature.</p></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"255 ","pages":"Article 116382"},"PeriodicalIF":5.3,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142243982","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
PVDF fluorination of La4Co3O10: Synthesis, structure and physical properties of La4Co3O10F2 La4Co3O10 的 PVDF 氟化:La4Co3O10F2 的合成、结构和物理性质
IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1016/j.scriptamat.2024.116379
Bruno Gonano , Øystein Slagtern Fjellvåg , Gwladys Steciuk , Kenneth Marshall , Helmer Fjellvåg , Martin Valldor

Topochemical fluorination of oxides recently gained interest as it opens the way to substantial structural modifications and drastic changes in physical properties. We present a study of La4Co3O10F2, synthesized via low-temperature topochemical methods using polyvinylidene difluoride (PVDF). Using synchrotron X-ray powder diffraction, we find the compound to crystallize in a monoclinic cell (A2/a, with a = 5.32969(9) Å, b = 5.37555(1) Å, c = 30.5958(6) Å and β = 90.994(1) °), where the fluoride anions occupy the rock-salt layer's interstitial sites, inducing a tilting of the CoO6 octahedra. The physical properties of this novel compound are compared with those of the parent compound La4Co3O10, evidencing changes in resistivity and magnetism, highlighting the possibility of tuning magnetic interactions and electronic correlations through PVDF fluorination.

氧化物的拓扑化学氟化最近引起了人们的兴趣,因为它为结构的实质性改变和物理性质的急剧变化开辟了道路。我们对使用聚偏二氟乙烯(PVDF)通过低温拓扑化学方法合成的 La4Co3O10F2 进行了研究。通过同步辐射 X 射线粉末衍射,我们发现该化合物在单斜晶胞(A2/a,a = 5.32969(9)埃,b = 5.37555(1)埃,c = 30.5958(6)埃,β = 90.994(1)°)中结晶,其中氟阴离子占据岩盐层的间隙位点,导致 CoO6 八面体倾斜。我们将这种新型化合物的物理性质与母体化合物 La4Co3O10 的物理性质进行了比较,发现了电阻率和磁性的变化,突出了通过 PVDF 氟化调整磁性相互作用和电子关联的可能性。
{"title":"PVDF fluorination of La4Co3O10: Synthesis, structure and physical properties of La4Co3O10F2","authors":"Bruno Gonano ,&nbsp;Øystein Slagtern Fjellvåg ,&nbsp;Gwladys Steciuk ,&nbsp;Kenneth Marshall ,&nbsp;Helmer Fjellvåg ,&nbsp;Martin Valldor","doi":"10.1016/j.scriptamat.2024.116379","DOIUrl":"10.1016/j.scriptamat.2024.116379","url":null,"abstract":"<div><p>Topochemical fluorination of oxides recently gained interest as it opens the way to substantial structural modifications and drastic changes in physical properties. We present a study of La<sub>4</sub>Co<sub>3</sub>O<sub>10</sub>F<sub>2</sub>, synthesized via low-temperature topochemical methods using polyvinylidene difluoride (PVDF). Using synchrotron X-ray powder diffraction, we find the compound to crystallize in a monoclinic cell (<em>A</em>2/<em>a</em>, with <em>a</em> = 5.32969(9) Å, <em>b</em> = 5.37555(1) Å, <em>c</em> = 30.5958(6) Å and <em>β</em> = 90.994(1) °), where the fluoride anions occupy the rock-salt layer's interstitial sites, inducing a tilting of the CoO<sub>6</sub> octahedra. The physical properties of this novel compound are compared with those of the parent compound La<sub>4</sub>Co<sub>3</sub>O<sub>10</sub>, evidencing changes in resistivity and magnetism, highlighting the possibility of tuning magnetic interactions and electronic correlations through PVDF fluorination.</p></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"255 ","pages":"Article 116379"},"PeriodicalIF":5.3,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1359646224004147/pdfft?md5=4a39ad6c25329433eb7c9b3b10408629&pid=1-s2.0-S1359646224004147-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142243983","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
A novel porosity prediction framework based on reinforcement learning for process parameter optimization in additive manufacturing 基于强化学习的新型孔隙率预测框架,用于优化增材制造工艺参数
IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-17 DOI: 10.1016/j.scriptamat.2024.116377
Ahmed M. Faizan Mohamed , Francesco Careri , Raja H.U. Khan , Moataz M. Attallah , Leonardo Stella

Machine learning (ML) has generated great interest in additive manufacturing (AM) thanks to its ability to predict complex patterns and behaviors through data. Examples include design optimization, process control, and cost minimization. In this paper, we develop a novel framework based on reinforcement learning (RL) for porosity prediction in metal laser-powder bed fusion (L-PBF). The novelty of this approach is twofold: it is the first approach that integrates RL in L-PBF for porosity prediction where the state space consists of permutations of three parameters (laser power, scan speed, and hatch spacing) for optimal parameter combinations; furthermore, through an appropriately formulated reward function, we embed physics-informed principles based on the Eagar-Tsai thermal model for training. The proposed framework has been experimentally validated on L-PBF high-strength A205 Al alloy. The experimental results demonstrated high fidelity with the predicted optimal parameters, despite few outliers, demonstrating the potential of this approach.

机器学习(ML)能够通过数据预测复杂的模式和行为,因此在增材制造(AM)领域引起了极大的兴趣。这方面的例子包括设计优化、过程控制和成本最小化。在本文中,我们开发了一种基于强化学习(RL)的新型框架,用于金属激光粉末床融合(L-PBF)中的孔隙率预测。这种方法有两方面的新颖性:它是第一种将强化学习集成到 L-PBF 中进行孔隙率预测的方法,其中状态空间由三个参数(激光功率、扫描速度和舱口间距)的排列组合组成,以获得最佳参数组合;此外,通过适当制定的奖励函数,我们嵌入了基于 Eagar-Tsai 热模型的物理信息原则进行训练。所提出的框架已在 L-PBF 高强度 A205 Al 合金上进行了实验验证。实验结果表明,尽管存在少数异常值,但与预测的最佳参数的保真度很高,证明了这种方法的潜力。
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引用次数: 0
Enhanced mechanical properties and atomic-scale mechanisms of ferroelastic domain switching for GdNbO4-La2Zr2O7 materials 增强 GdNbO4-La2Zr2O7 材料的力学性能和铁弹性畴切换的原子尺度机制
IF 5.3 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-09-16 DOI: 10.1016/j.scriptamat.2024.116374
Xuezhen Cao , Yizhe Li , Ying Chen , Gyn Brewster , David A. Hall , Sarah J. Haigh , João P. Martins , Ping Xiao

Optimization of mechanical properties in La2Zr2O7 (LZO) ceramics, composites and coatings is an on-going requirement for their practical application. Herein, the contribution of monoclinic (La, Gd)NbO4 (m-LGNO) enhancement of fracture toughness by ∼56% reveals its capability to be a prominent toughening agent. Due to the ferroelastic nature of LGNO, ferroelastic switching takes place within the stress concentrated regions, giving rise to significant strain energy relaxation. Atomic-scale evidence reveals that ferroelastic 94°/86° domain switching can occur, yielding merged 94° domains and newly formed 86° domains. The relevant strains induced by ferroelastic domain switching are quantified up to 8.06% and 6.20% in shear and normal strain, respectively. Such domain switching strains highlight their contribution to accommodate external mechanical loading for the 50 mol% GNO-LZO composite. The results indicate that the unique ferroelastic nature and 94°/86° ferroelastic domain switching in m-LGNO cooperatively provide a significant toughening effect.

优化 La2Zr2O7 (LZO) 陶瓷、复合材料和涂层的机械性能是其实际应用的一项长期要求。在这里,单斜(La, Gd)NbO4(m-LGNO)将断裂韧性提高了 ∼ 56%,这显示了它作为一种重要增韧剂的能力。由于 LGNO 具有铁弹性,因此在应力集中区域会发生铁弹性转换,从而产生显著的应变能松弛。原子尺度证据显示,94°/86°铁弹性畴切换会发生,产生合并的 94°畴和新形成的 86°畴。铁弹性畴切换引起的相关应变在剪切应变和法向应变中的定量分别高达 8.06% 和 6.20%。这种畴切换应变凸显了 50 mol% GNO-LZO 复合材料在适应外部机械负载方面的贡献。结果表明,m-LGNO 中独特的铁弹性性质和 94°/86° 铁弹性畴切换共同提供了显著的增韧效果。
{"title":"Enhanced mechanical properties and atomic-scale mechanisms of ferroelastic domain switching for GdNbO4-La2Zr2O7 materials","authors":"Xuezhen Cao ,&nbsp;Yizhe Li ,&nbsp;Ying Chen ,&nbsp;Gyn Brewster ,&nbsp;David A. Hall ,&nbsp;Sarah J. Haigh ,&nbsp;João P. Martins ,&nbsp;Ping Xiao","doi":"10.1016/j.scriptamat.2024.116374","DOIUrl":"10.1016/j.scriptamat.2024.116374","url":null,"abstract":"<div><p>Optimization of mechanical properties in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> (LZO) ceramics, composites and coatings is an on-going requirement for their practical application. Herein, the contribution of monoclinic (La, Gd)NbO<sub>4</sub> (m-LGNO) enhancement of fracture toughness by ∼56% reveals its capability to be a prominent toughening agent. Due to the ferroelastic nature of LGNO, ferroelastic switching takes place within the stress concentrated regions, giving rise to significant strain energy relaxation. Atomic-scale evidence reveals that ferroelastic 94°/86° domain switching can occur, yielding merged 94° domains and newly formed 86° domains. The relevant strains induced by ferroelastic domain switching are quantified up to 8.06% and 6.20% in shear and normal strain, respectively. Such domain switching strains highlight their contribution to accommodate external mechanical loading for the 50 mol% GNO-LZO composite. The results indicate that the unique ferroelastic nature and 94°/86° ferroelastic domain switching in m-LGNO cooperatively provide a significant toughening effect.</p></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"255 ","pages":"Article 116374"},"PeriodicalIF":5.3,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1359646224004093/pdfft?md5=68e97147ad72d0053d287ebcf3722843&pid=1-s2.0-S1359646224004093-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142244017","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
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