Six‐principal‐component high‐entropy carbonitride aerogel thermal insulator: Theoretical and experimental studies

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

Journal of the American Ceramic Society Pub Date : 2024-08-12 DOI:10.1111/jace.20027

Lei Han, Yu Chen, Huifang Wang, Haijun Zhang, Shaowei Zhang

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Abstract

A combined theoretical and experimental approach was used to investigate high‐entropy carbonitride. Density functional theory (DFT) calculations suggest that the [N]/([C]+[N]) ratio in (Ti1/6Cr1/6V1/6Mo1/6Nb1/6Ta1/6)(C1−xNx) affects its lattice thermal conductivity which could be decreased by 89% by increasing the ratio from 0 to 1/2. Moreover, a robust, flame‐retardant and high‐temperature resistant (Ti1/6Cr1/6V1/6Mo1/6Nb1/6Ta1/6)(C0.64N0.36) high‐entropy carbonitride aerogel (6‐HECNA) was synthesized. It exhibited a porosity of 94.3%, a compressive strength of 0.9 MPa, and a good high‐temperature stability up to 1673 K. These properties, along with its outstanding fire‐retardancy, and low thermal conductivity (0.122 W·m−1·K−1 at 298 K), make it a promising candidate material for thermal insulation applications under harsh conditions.

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六主成分高熵碳氮化物气凝胶热绝缘体：理论与实验研究

采用理论与实验相结合的方法研究了高熵碳氮化物。密度泛函理论（DFT）计算表明，(Ti1/6Cr1/6V1/6Mo1/6Nb1/6Ta1/6)(C1-xNx)中的[N]/([C]+[N])比率会影响其晶格热导率，当比率从 0 增加到 1/2 时，热导率可降低 89%。此外，还合成了一种坚固、阻燃、耐高温的（Ti1/6Cr1/6V1/6Mo1/6Nb1/6Ta1/6）（C0.64N0.36）高熵碳氮化物气凝胶（6-HECNA）。6-HECNA 具有 94.3% 的孔隙率、0.9 兆帕的抗压强度和高达 1673 K 的良好高温稳定性。这些特性，加上其出色的阻燃性和低导热率（298 K 时为 0.122 W-m-1-K-1），使其有望成为在苛刻条件下应用的隔热材料。

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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.