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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摘要本文利用第一性原理计算方法系统地研究了B₁₂Sc和B₁₂Y在0~50 GPa压强下的热力学性质、力学性能以及电子结构特性。结果表明：计算获得的晶格常数和形成焓与现有文献报道的数据相符,B₁₂Sc和B₁₂Y的弹性常数计算值满足立方晶系的力学稳定性判据,且随压强增大,弹性常数C₁₁、C₁₂和C₄₄的增幅不同,C₁₂增幅最大,C₁₁其次,C₄₄增幅最小。同时,随压强增大,B₁₂Sc和B₁₂Y的体积模量增幅最大,弹性模量次之,剪切模量增幅最小。B₁₂Sc和B₁₂Y常压下的维氏硬度分别为32.45和36.34,因此这两种化合物具有作为Mg合金强化相的潜力。声速、德拜温度和晶格热导率随压强的增大而提高,0 GPa时B₁₂Sc和B₁₂Y的德拜温度分别为1 336.6 K和1 233.2 K,表明化合物具有较高的熔点和较强的原子间相互作用。B₁₂Sc和B₁₂Y呈现金属性,B和B之间形成了共价键,为化合物提供较强的原子间相互作用,因此化合物的德拜温度和硬度均较高。

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	蒙佳莉
	陈泽宇
	崔志昊
	奚永奇
	庞淇元
	郑绍龙
	陶小马

关键词 ：第一性原理, 硼化物, 热力学性质, 力学性能, 电子结构特性

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

收稿日期: 2025-01-24 出版日期: 2025-11-27

ZTFLH:

O469

基金资助:大学生创新创业训练计划项目(S202310593150)

通讯作者: 陶小马,教授,博士。电话：0771-3232386;E-mail: taoxiaoma@gxu.edu.cn

引用本文:

蒙佳莉, 陈泽宇, 崔志昊, 奚永奇, 庞淇元, 郑绍龙, 陶小马. 不同压强下B₁₂RE (RE=Sc, Y)物理性能的第一性原理研究[J]. 粉末冶金材料科学与工程, 2025, 30(5): 387-394.
MENG Jiali, CHEN Zeyu, CUI Zhihao, XI Yongqi, PANG Qiyuan, ZHENG Shaolong, TAO Xiaoma. Physical properties of B₁₂RE (RE=Sc, Y) under different pressures: a first-principles study. Materials Science and Engineering of Powder Metallurgy, 2025, 30(5): 387-394.

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

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