Carbon deficiency introduced plasticity of rock-salt-structured transition metal carbides

doi:10.1016/j.jmst.2023.03.065

Abstract

Abstract: High-hardness rock-salt structured transitional metal carbides (TMC) are attracting substantial interest as potential next-generation thermal protection materials. However, the intrinsic brittleness of TMC ceramics impedes their performance in aerodynamically harsh environments. In this work, a promising strategy is proposed to introduce plasticity in TaC-HfC solid solutions by manipulating carbon deficiency. The approach combines density-functional theory (DFT) with experiments and takes Pugh's ratio (k) as the criteria. Depletion of carbon atoms in TaC-HfC solid solutions results in the de-localizing of valence electrons, deviation of spatial modulus along different crystal plane directions, and leading to significant elastic anisotropy. The carbon deficient Ta_0.8Hf_0.2C_0.8 is predicted to be a ‘softer phase’ with reduced modulus and Pugh's ratio (k = 0.58). A series of Ta_1-_xHf_xC_y (x = 0.2 and 0.8, y = 0.8, 0.9, and 1.0) bulk ceramics are experimentally fabricated by an excessive metal alloying method. Trigonal and hexagonal close-packed structured carbides are derived when the carbon deficiency y decreased to 0.7. The indentation modulus drops from 641.8 ± 14.8 GPa for Ta_0.8Hf_0.2C_1.0 to 555.8 ± 9.9 GPa for Ta_0.8Hf_0.2C_0.8. The specific stoichiometric composition of Ta_0.8Hf_0.2C_0.8 is experimentally verified to possess both plasticity (k = 0.41) and ultra-high nanohardness (41.3 ± 1.3 GPa).

Key words: Brittle, Plasticity, Transitional metal carbides, Pugh's ratio, Carbon deficiency

Buhao Zhang, Youwei Wang, Jie Yin, Yichen Wang, Hangfeng Zhang, Tamás Csanádi, Ján Dusza, Michael J. Reece, Nan Lin, Xiao Yang, Xuejian Liu, Zhengren Huang, Dongliang Jiang. Carbon deficiency introduced plasticity of rock-salt-structured transition metal carbides[J]. J. Mater. Sci. Technol., 2023, 164: 205-214.

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