First-principles calculation, synthesis, and oxidation mechanism of Ta1-xHfxC ultra-high temperature ceramics

Guangyi Mu; Yanbo Liu; Xinchun Tian; Zhuang Ma; Shizhen Zhu; Ling Liu; Siyuan He; Huanyu Chi

doi:10.1016/j.ijrmhm.2024.106744

First-principles calculation, synthesis, and oxidation mechanism of Ta_1-xHf_xC ultra-high temperature ceramics

Guangyi Mu, Yanbo Liu^*, Xinchun Tian, Zhuang Ma, Shizhen Zhu, Ling Liu, Siyuan He, Huanyu Chi

^*Corresponding author for this work

School of Material Science and Engineering

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

According to first-principles calculations, the mechanical properties of Ta_1-xHf_xC (x = 0.2, 0.4, 0.5) improve as the Ta content increases due to enhanced bonding between Ta and C atoms. The negative mixing enthalpies indicate that all three solid solutions can be prepared as single-phase materials. Single-phase Ta_1-xHf_xC (x = 0.2,0.4,0.5) were prepared using Spark Plasma Sintering. Studies on oxidation reveal that Ta_0.5Hf_0.5C demonstrates the most superior oxidation resistance among the three compositions. During oxidation, forming a Ta₂O₅-Hf₆Ta₂O₁₇ layer is essential for improving oxidation resistance. The research indicates that balancing the ratio of Ta and Hf is crucial for achieving optimal mechanical properties and oxidation resistance in practical applications.

Original language	English
Article number	106744
Journal	International Journal of Refractory Metals and Hard Materials
Volume	123
DOIs	https://doi.org/10.1016/j.ijrmhm.2024.106744
Publication status	Published - Sept 2024

Keywords

First-principles calculations
Metal carbides
Oxidation mechanism
Spark plasma sintering
TaHfC

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10.1016/j.ijrmhm.2024.106744

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title = "First-principles calculation, synthesis, and oxidation mechanism of Ta1-xHfxC ultra-high temperature ceramics",

abstract = "According to first-principles calculations, the mechanical properties of Ta1-xHfxC (x = 0.2, 0.4, 0.5) improve as the Ta content increases due to enhanced bonding between Ta and C atoms. The negative mixing enthalpies indicate that all three solid solutions can be prepared as single-phase materials. Single-phase Ta1-xHfxC (x = 0.2,0.4,0.5) were prepared using Spark Plasma Sintering. Studies on oxidation reveal that Ta0.5Hf0.5C demonstrates the most superior oxidation resistance among the three compositions. During oxidation, forming a Ta2O5-Hf6Ta2O17 layer is essential for improving oxidation resistance. The research indicates that balancing the ratio of Ta and Hf is crucial for achieving optimal mechanical properties and oxidation resistance in practical applications.",

keywords = "First-principles calculations, Metal carbides, Oxidation mechanism, Spark plasma sintering, TaHfC",

author = "Guangyi Mu and Yanbo Liu and Xinchun Tian and Zhuang Ma and Shizhen Zhu and Ling Liu and Siyuan He and Huanyu Chi",

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year = "2024",

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doi = "10.1016/j.ijrmhm.2024.106744",

language = "English",

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T1 - First-principles calculation, synthesis, and oxidation mechanism of Ta1-xHfxC ultra-high temperature ceramics

AU - Mu, Guangyi

AU - Liu, Yanbo

AU - Tian, Xinchun

AU - Ma, Zhuang

AU - Zhu, Shizhen

AU - Liu, Ling

AU - He, Siyuan

AU - Chi, Huanyu

PY - 2024/9

Y1 - 2024/9

N2 - According to first-principles calculations, the mechanical properties of Ta1-xHfxC (x = 0.2, 0.4, 0.5) improve as the Ta content increases due to enhanced bonding between Ta and C atoms. The negative mixing enthalpies indicate that all three solid solutions can be prepared as single-phase materials. Single-phase Ta1-xHfxC (x = 0.2,0.4,0.5) were prepared using Spark Plasma Sintering. Studies on oxidation reveal that Ta0.5Hf0.5C demonstrates the most superior oxidation resistance among the three compositions. During oxidation, forming a Ta2O5-Hf6Ta2O17 layer is essential for improving oxidation resistance. The research indicates that balancing the ratio of Ta and Hf is crucial for achieving optimal mechanical properties and oxidation resistance in practical applications.

AB - According to first-principles calculations, the mechanical properties of Ta1-xHfxC (x = 0.2, 0.4, 0.5) improve as the Ta content increases due to enhanced bonding between Ta and C atoms. The negative mixing enthalpies indicate that all three solid solutions can be prepared as single-phase materials. Single-phase Ta1-xHfxC (x = 0.2,0.4,0.5) were prepared using Spark Plasma Sintering. Studies on oxidation reveal that Ta0.5Hf0.5C demonstrates the most superior oxidation resistance among the three compositions. During oxidation, forming a Ta2O5-Hf6Ta2O17 layer is essential for improving oxidation resistance. The research indicates that balancing the ratio of Ta and Hf is crucial for achieving optimal mechanical properties and oxidation resistance in practical applications.

KW - First-principles calculations

KW - Metal carbides

KW - Oxidation mechanism

KW - Spark plasma sintering

KW - TaHfC

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DO - 10.1016/j.ijrmhm.2024.106744

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AN - SCOPUS:85195078798

SN - 0263-4368

VL - 123

JO - International Journal of Refractory Metals and Hard Materials

JF - International Journal of Refractory Metals and Hard Materials

M1 - 106744

ER -

First-principles calculation, synthesis, and oxidation mechanism of Ta_1-xHf_xC ultra-high temperature ceramics

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Keywords

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