高压下ReB2的结构特性及弹性性质

摘要/Abstract

摘要： 本文采用密度泛函理论中的赝势平面波法计算了ReB₂的P6₃/mmc晶体结构(即hP6-ReB₂)的结构特性及弹性性质。在计算了hP6-ReB₂的平衡结构参数后,从热力学、动力学及机械力学三方面验证了其结构稳定性。研究发现,hP6-ReB₂在高压下的弹性系数、各个弹性模量均随压强的增加而增大。泊松比显示hP6-ReB₂表现为脆性。三种类型的弹性波随压强的变化趋势显示hP6-ReB₂为弹性各向异性晶体。经估算,hP6-ReB₂结构的维氏硬度约为38.2 GPa。电子态密度揭示了hP6-ReB₂的Re—B和B—B之间存在着强共价键,并且随着压强的增加共价键逐渐增强。

关键词: 高硬度材料, ReB₂, 高压, 结构特性, 弹性性质, 硬度, 态密度

Abstract: The structural characteristic and elastic property of ReB₂ in P6₃/mmc structure (hP6-ReB₂) were computed using the pseudopotential plane-wave methods based on the density functional theory. The equilibrium structural parameters of hP6-ReB₂ were calculated and its stability was verified thermodynamically, dynamically, and mechanically. It is found that the elastic constants, aggregate moduli increase as the pressure increases, and the Poisson ratio σ of hP6-ReB₂structure shows its brittleness, and the elastic waves reveals its elastic anisotropy. In addition, the obtained Vickers hardness of hP6-ReB₂ is 38.2 GPa. The density of electronic states reveals that there is a strong covalent bond between Re-B and B-B of hP6-ReB₂, and the covalent bond increases gradually with the increase of pressure.

Key words: high hardness material, ReB₂, high pressure, structural characteristic, elastic property, hardness, density of state

中图分类号:

张立宏, 雷慧茹. 高压下ReB₂的结构特性及弹性性质[J]. 人工晶体学报, 2021, 50(12): 2255-2261.

ZHANG Lihong, LEI Huiru. Structural Characteristic and Elastic Property of ReB₂ under High Pressure[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(12): 2255-2261.

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高压下ReB₂的结构特性及弹性性质

Structural Characteristic and Elastic Property of ReB₂ under High Pressure

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