固态方法合成的高四方钛酸钡的空位工程

IF 4.5 2区工程技术 Q2 ENGINEERING, CHEMICAL Powder Technology Pub Date : 2024-06-13 DOI:10.1016/j.powtec.2024.119955

Huifeng Xu , Pengfei Wang , Saiwei Luan , Lixia Cheng , Zhenxiao Fu , Xiuhua Cao , Lei Zhang , Shuhui Yu , Rong Sun

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引用次数: 0

摘要

传统上，BaTiO3 粉末中的四角形是由晶粒尺寸造成的，而忽略了 Ba/Ti 比率的作用。然而，我们的研究表明，Ba/Ti 比对 BaTiO3 的四方性有显著影响。随着钡/钛比从 0.990 增加到 1.010，粒度保持在 200 nm 左右。四方性最初从 1.006 上升到 Ba/Ti = 1.000 时的最大值 1.0092，然后下降到 1.005。利用密度泛函理论（DFT），我们分析了 BaTiO3 粉末中的电子密度和晶格差异。钡和钛空位都会影响晶格畸变，钛空位会导致比钡空位更显著的晶格膨胀和更低的四方性。利用这种粉末，我们制造出了高密度 BaTiO3 陶瓷和多层陶瓷电容器 (MLCC)，具有 X7R 温度稳定性（-55 至 125 °C，±15% 系数）和出色的可靠性。这一策略对四方 BaTiO3 纳米粉体和多层陶瓷电容器的开发具有广泛的意义。

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Vacancy engineering for high tetragonal BaTiO3 synthesized by solid-state approaches

Conventionally, tetragonality in BaTiO₃ powder is attributed to grain size, disregarding the role of Ba/Ti ratio. However, our study reveals a significant impact of Ba/Ti ratio on tetragonality in BaTiO₃. With an increase in Ba/Ti ratio from 0.990 to 1.010, particle size remains around 200 nm. Tetragonality initially rises from 1.006 to a maximum of 1.0092 at Ba/Ti = 1.000, then decreases to 1.005. Lower tetragonality is associated with Ba or Ti vacancies, using density functional theory (DFT), we analyzed the electron density and lattice distinction in BaTiO₃ powders. Both Ba and Ti vacancies affect lattice distortion, the Ti vacancies leading to more significant lattice expansion and lower tetragonality than Ba vacancies. Using this powder, we fabricated high-density BaTiO₃ ceramics and multi-layer ceramics capacitors (MLCCs) with X7R temperature stability (−55 to 125 °C, ±15% coefficient) and excellent reliability. This strategy has broad implications for tetragonal BaTiO₃ nanopowders and MLCCs development.

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来源期刊

Powder Technology 工程技术-工程：化工

CiteScore

9.90

自引率

15.40%

发文量

1047

审稿时长

46 days

期刊介绍： Powder Technology is an International Journal on the Science and Technology of Wet and Dry Particulate Systems. Powder Technology publishes papers on all aspects of the formation of particles and their characterisation and on the study of systems containing particulate solids. No limitation is imposed on the size of the particles, which may range from nanometre scale, as in pigments or aerosols, to that of mined or quarried materials. The following list of topics is not intended to be comprehensive, but rather to indicate typical subjects which fall within the scope of the journal's interests: Formation and synthesis of particles by precipitation and other methods. Modification of particles by agglomeration, coating, comminution and attrition. Characterisation of the size, shape, surface area, pore structure and strength of particles and agglomerates (including the origins and effects of inter particle forces). Packing, failure, flow and permeability of assemblies of particles. Particle-particle interactions and suspension rheology. Handling and processing operations such as slurry flow, fluidization, pneumatic conveying. Interactions between particles and their environment, including delivery of particulate products to the body. Applications of particle technology in production of pharmaceuticals, chemicals, foods, pigments, structural, and functional materials and in environmental and energy related matters. For materials-oriented contributions we are looking for articles revealing the effect of particle/powder characteristics (size, morphology and composition, in that order) on material performance or functionality and, ideally, comparison to any industrial standard.