Grain boundary energy control in zinc aluminate nanoceramics

IF 3.8 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS Journal of the American Ceramic Society Pub Date : 2025-01-22 DOI:10.1111/jace.20383

Luis Sotelo Martin, Alexander Campos-Quiros, Masashi Watanabe, Jeremy K. Mason, Paul C. M. Fossati, Blas P. Uberuaga, Ricardo H. R. Castro

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Abstract

This study investigates the grain boundary energy dependence on segregated dopants in nanocrystalline zinc aluminate ceramics. Atomistic simulations of Σ3 and Σ9 grain boundaries showed that trivalent ions of varying ionic radii [Sc³⁺ (74.5 pm), In³⁺ (80.0 pm), Y³⁺ (90.0 pm), and Nd³⁺ (98.3 pm)] have a tendency to segregate to both interfaces, with Y³⁺ presenting the highest segregation potentials. The connection between segregation and the reduction of interfacial energies was explored by measuring the grain boundary energy on nanoceramics fabricated via high-pressure spark plasma sintering (HP-SPS) using differential scanning calorimetry (DSC). The results revealed that Y³⁺ doping at 0.5 mol% reduces the grain boundary energy in zinc aluminate nanoceramics from 1.1–1.3 J/m² to 0.6–0.8 J/m²; the range correlates with the observed size dependence of the excess energy, with higher values observed for the smaller grain sizes (∼17 nm). The noted decrease in interfacial energies for doped samples suggests it is indeed possible to alter the stability of zinc aluminate grain boundaries via dopant segregation.

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铝酸锌纳米陶瓷的晶界能控制

本文研究了铝酸锌纳米晶陶瓷中晶界能对分离掺杂物的依赖性。Σ3和Σ9晶界的原子模拟表明，不同离子半径的三价离子[Sc3+ (74.5 pm)、In3+ (80.0 pm)、Y3+ (90.0 pm)和Nd3+ (98.3 pm)]都有向两个界面偏析的倾向，其中Y3+的偏析电位最高。采用差示扫描量热法（DSC）测量高压放电等离子烧结纳米陶瓷（HP-SPS）的晶界能，探讨了偏析与界面能降低的关系。结果表明：掺杂0.5 mol%的Y3+使铝酸锌纳米陶瓷的晶界能从1.1 ~ 1.3 J/m2降低到0.6 ~ 0.8 J/m2；该范围与观察到的多余能量的尺寸依赖性相关，在较小的晶粒尺寸（~ 17 nm）中观察到较高的值。掺杂样品界面能的显著下降表明，确实有可能通过掺杂剂偏析来改变铝酸锌晶界的稳定性。

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来源期刊

Journal of the American Ceramic Society 工程技术-材料科学：硅酸盐

CiteScore

7.50

自引率

7.70%

发文量

590

审稿时长

2.1 months

期刊介绍： The Journal of the American Ceramic Society contains records of original research that provide insight into or describe the science of ceramic and glass materials and composites based on ceramics and glasses. These papers include reports on discovery, characterization, and analysis of new inorganic, non-metallic materials; synthesis methods; phase relationships; processing approaches; microstructure-property relationships; and functionalities. Of great interest are works that support understanding founded on fundamental principles using experimental, theoretical, or computational methods or combinations of those approaches. All the published papers must be of enduring value and relevant to the science of ceramics and glasses or composites based on those materials. Papers on fundamental ceramic and glass science are welcome including those in the following areas: Enabling materials for grand challenges[...] Materials design, selection, synthesis and processing methods[...] Characterization of compositions, structures, defects, and properties along with new methods [...] Mechanisms, Theory, Modeling, and Simulation[...] JACerS accepts submissions of full-length Articles reporting original research, in-depth Feature Articles, Reviews of the state-of-the-art with compelling analysis, and Rapid Communications which are short papers with sufficient novelty or impact to justify swift publication.