不同压强下B<sub>12</sub>RE (RE=Sc, Y)物理性能的第一性原理研究

doi:10.19976/j.cnki.43-1448/TF.2025009

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Abstract This study systematically investigated the thermodynamic, mechanical, and electronic structure properties of B₁₂Sc and B₁₂Y under pressures ranging from 0 GPa to 50 GPa via first-principles calculations. The results indicate that the calculated lattice constants and formation enthalpies are all consistent with existing literature data. The calculated elastic constants of B₁₂Sc and B₁₂Y satisfy the mechanical stability criteria for cubic crystals. With increasing pressure, the elastic constants C₁₁, C₁₂, and C₄₄ increase with different rates, C₁₂ exhibits the largest increase, followed by C₁₁, and then C₄₄. Meanwhile, the bulk modulus shows the most significant increase with increasing pressure, followed by elastic modulus, then by shear modulus. The Vickers hardness of B₁₂Sc and B₁₂Y at ambient pressure are 32.45 and 36.34, respectively, suggesting their potential as strengthening phases in Mg alloys. The sound velocities, Debye temperatures, and lattice thermal conductivities increase with rising pressure, the Debye temperatures of B₁₂Sc and B₁₂Y are 1 336.6 K and 1 233.2 K at 0 GPa, respectively, indicating high melting points and strong interatomic interactions in these compounds. Both B₁₂Sc and B₁₂Y exhibit metallic behavior, with covalent bonds formed between B and B atoms, providing strong interatomic interactions that contribute to their high Debye temperatures and hardness.

Key words： first-principles calculation boride thermodynamic property mechanical property electronic structure property

Received: 24 January 2025 Published: 27 November 2025

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	MENG Jiali
	CHEN Zeyu
	CUI Zhihao
	XI Yongqi
	PANG Qiyuan
	ZHENG Shaolong
	TAO Xiaoma

Cite this article:

MENG Jiali,CHEN Zeyu,CUI Zhihao, et al. Physical properties of B₁₂RE (RE=Sc, Y) under different pressures: a first-principles study[J]. Materials Science and Engineering of Powder Metallurgy, 2025, 30(5): 387-394.

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http://pmbjb.csu.edu.cn/EN/10.19976/j.cnki.43-1448/TF.2025009 OR http://pmbjb.csu.edu.cn/EN/Y2025/V30/I5/387

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