NaCl型过渡金属碳化物稳定性及力学性质的第一性原理计算

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Abstract Based on the first-principles calculation within the frame of density functional theory, the stability of the structure, mechanics and dynamics of six types of NaCl-type transition metal carbides MC (M=Ti, Zr, V, Nb, Cr, Mo) were calculated. The NaCl cubic structure of MC was optimized, and the formation and binding energies of different carbides were calculated. The result shows that ZrC has the highest stability while MoC has the lowest stability. The mechanical properties of transition metal carbides, such as elastic constant, elastic modulus, hardness, brittleness and toughness, were comparatively studied, and the results show that all the six carbides are mechanically stable. The phonon spectrum of MoC has an imaginary frequency, indicating that MoC is dynamically instable in rocksalt struture. The electronic properties and bonding behavior of MC were discussed through differential charge density map and bader charge analysis. The calculation results in this paper are consistent with the experimental and previous theoretical calculation results.

Key words： first-principles NaCl-type carbides stability mechanical property phonon spectra

Published: 05 June 2022 Online: 2022-06-08

CLC number:

TG148

Fund:National Natural Science Foundation of China (51774083,51774082).

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	Articles by authors
	WEN Xiping
	TANG Shuai
	PENG Qing
	ZHANG Xianfa
	LI Linxian
	LIU Zhenyu
	WANG Guodong

Cite this article:

WEN Xiping,TANG Shuai,PENG Qing, et al. First-principles Calculations on the Stability and Mechanical Properties of NaCl-type Transition Metal Carbides[J]. Materials Reports, 2022, 36(Z1): 21090072-6.

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http://www.mater-rep.com/EN/ OR http://www.mater-rep.com/EN/Y2022/V36/IZ1/21090072

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