Empirical model for the prediction of lattice constants in 1:2 ordered perovskites

IF 3.5 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of the American Ceramic Society Pub Date : 2024-11-28 DOI:10.1111/jace.20264

Bryan Wright, Jessica Phuong, Sophie McManus, Kevin Tolman, Rick Ubic

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引用次数: 0

Abstract

Processing–structure relationships are at the heart of materials science, and predictive tools are essential for modern technological industries insofar as structure dictates intrinsic properties; however, few theoretical models exist for cation-ordered perovskites. In this work, a combination of data mining and solid-state synthesis was employed to collect structural data of 1:2 ordered (triple) perovskites. Three compositions within the (Ba_1 −_xSr_x)(Mg_1/3Ta_2/3)O₃ system were synthesized using a conventional solid-state mixed-oxide method. X-ray diffraction data showed evidence of long-range 1:2 B-site cation ordering for all compositions. Additional data for another 24 1:2 ordered compositions were mined from literature. Correlative models for the deviation in modified tolerance factor (Δt′) were derived for each system, and a general model which is capable of predicting the pseudocubic lattice constants of such perovskites based solely on published ionic-radii data developed.

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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.