| 高压下ReB2的结构特性及弹性性质 |
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| 引用本文： | 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. |
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| 作者姓名： | 张立宏 雷慧茹 |
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| 作者单位： | 山西工程技术学院基础教学部,阳泉 045000 |
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| 基金项目： | 山西工程技术学院校级科研项目(2021001) |
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| 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。
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| 关 键 词： | 高硬度材料 ReB2 高压 结构特性 弹性性质 硬度 态密度 |
| 收稿时间： | 2021-08-16 |
Structural Characteristic and Elastic Property of ReB2 under High Pressure |
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| 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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| Authors: | ZHANG Lihong LEI Huiru |
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| Affiliation: | Department of Basic Subjects Teaching, Shanxi Institute of Technology, Yangquan 045000, China |
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| 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. |
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| Keywords: | high hardness material ReB2 high pressure structural characteristic elastic property hardness density of state |
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