The oxidation/ablation differences of multi-phase carbide ceramics evaluated by atomic simulations and performance data validation

IF 12.7 1区材料科学 Q1 ENGINEERING, MULTIDISCIPLINARY

Composites Part B: Engineering Pub Date : 2025-04-23 DOI:10.1016/j.compositesb.2025.112552

Jiachen Li , Fanyu Lu , Yanqin Fu , Tao Li , Yi Cao , Xue Li , Junshuai Lv , Yulei Zhang

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Abstract

Composition design of ultra-high temperature ceramic (UHTC)-coated carbon/carbon composites gradually becomes a critical issue for aerospace applications, particularly for hot-end components exposed to severe thermal environments exceeding 2000 °C, where high-temperature oxidation and mechanical denudation prevail. This study combined atomic simulations and experimental validation to investigate the oxidation behavior of multi-phase carbides (HfC, ZrC, TaC and TiC), as well as multicomponent oxidation products’ solid solution behavior and ablation mechanism (Ta/Ti-doped (Hf, Zr)O₂). The simulations displayed a higher oxidation sensitivity of Ta-doped (Hf, Zr)O₂ (HfC-ZrC-TaC), due to higher O-migration of 2.52 Å at 25 °C and 5.86 Å at 2000 °C than those of 2.39 Å at 25 °C and 5.02 Å at 2000 °C for Ti-doped (Hf, Zr)O₂ (HfC-ZrC-TiC). The thermogravimetric static oxidation and ablation tests demonstrated the inferior oxidation resistance of HfC-ZrC-TaC. It had a smaller onset oxidation temperature (440 °C) than HfC-ZrC-TiC (475 °C). Additionally, HfC-ZrC-TaC coating failed after 120 s with linear and mass ablation rates of 0.565 μm/s and 2.653 mg/s, respectively, while the HfC-ZrC-TiC coating expired after 180 s with 0.321 μm/s and 1.262 mg/s. These findings provided valuable insights into the inverse compositional optimization for UHTC systems including multi-phase monocarbides and medium-/high-entropy carbides, thus expanding the design space for advanced high-temperature structural materials.

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通过原子模拟和性能数据验证，评价了多相碳化物陶瓷的氧化/烧蚀差异

超高温陶瓷（UHTC）涂层碳/碳复合材料的成分设计逐渐成为航空航天应用的关键问题，特别是暴露在超过2000°C的恶劣热环境中的热端部件，其中高温氧化和机械剥蚀普遍存在。本研究将原子模拟与实验验证相结合，研究了多相碳化物（HfC、ZrC、TaC和TiC）的氧化行为，以及多组分氧化产物（Ta/ ti掺杂（Hf, Zr）O2）的固溶行为和烧蚀机理。模拟结果表明，掺ta的（Hf, Zr）O2 （HfC-ZrC-TaC）具有更高的氧化敏感性，这是由于掺ti的（Hf, Zr）O2 （HfC-ZrC-TiC）在25°C和2000°C时的o迁移率分别为2.52 Å和5.86 Å，高于25°C和2000°C时的2.39 Å和5.02 Å。热重静态氧化和烧蚀试验表明HfC-ZrC-TaC的抗氧化性能较差。它的起始氧化温度（440℃）比HfC-ZrC-TiC的起始氧化温度（475℃）小。HfC-ZrC-TaC涂层在120 s后失效，线烧蚀速率为0.565 μm/s，质量烧蚀速率为2.653 mg/s； HfC-ZrC-TiC涂层在180 s后失效，烧蚀速率为0.321 μm/s，质量烧蚀速率为1.262 mg/s。这些发现为包括多相单碳化物和中/高熵碳化物在内的UHTC系统的反向成分优化提供了有价值的见解，从而扩大了先进高温结构材料的设计空间。

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来源期刊

Composites Part B: Engineering 工程技术-材料科学：复合

CiteScore

24.40

自引率

11.50%

发文量

784

审稿时长

21 days

期刊介绍： Composites Part B: Engineering is a journal that publishes impactful research of high quality on composite materials. This research is supported by fundamental mechanics and materials science and engineering approaches. The targeted research can cover a wide range of length scales, ranging from nano to micro and meso, and even to the full product and structure level. The journal specifically focuses on engineering applications that involve high performance composites. These applications can range from low volume and high cost to high volume and low cost composite development. The main goal of the journal is to provide a platform for the prompt publication of original and high quality research. The emphasis is on design, development, modeling, validation, and manufacturing of engineering details and concepts. The journal welcomes both basic research papers and proposals for review articles. Authors are encouraged to address challenges across various application areas. These areas include, but are not limited to, aerospace, automotive, and other surface transportation. The journal also covers energy-related applications, with a focus on renewable energy. Other application areas include infrastructure, off-shore and maritime projects, health care technology, and recreational products.