| P6m2-ReB3的高压物性研究 |
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| 引用本文： | 雷慧茹,张立宏.P6m2-ReB3的高压物性研究[J].四川大学学报(自然科学版),2022,59(1):014004-138. |
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| 作者姓名： | 雷慧茹 张立宏 |
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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基金(2021001) |
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| 摘 要： | 本文利用赝势平面波法计算了ReB3的三种晶体结构P(6)m2,P63/mmc及P3ml的结构属性.研究发现P(6)m2-ReB3是ReB3的基态相位.我们首次系统研究了高压下P(6)m2-ReB3的弹性常数、弹性各向异性、各种弹性模量及波速度等弹性特性,并且预测了P(6)m2-ReB3的韧脆性.此外,通过准谐德拜模型,我们还分析了P(6)m2-ReB3结构的德拜温度、标准化体积、体积模量、热膨胀系数及热容与压力或温度的依赖关系.
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| 关 键 词： | ReB3 高压 结构属性 弹性性质 热力学性质 |
| 收稿时间： | 2021/7/24 0:00:00 |
| 修稿时间： | 2021/9/7 0:00:00 |
High-pressure physical properties for P6m2-ReB3 |
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| LEI Hui-Ru and ZHANG Li-Hong.High-pressure physical properties for P6m2-ReB3[J].Journal of Sichuan University (Natural Science Edition),2022,59(1):014004-138. |
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| Authors: | LEI Hui-Ru and ZHANG Li-Hong |
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| Institution: | Department of Basic Subjects Teaching, Shanxi Institute of Technology,Department of Basic Subjects Teaching, Shanxi Institute of Technology |
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| Abstract: | In this paper,three crystal structures of ReB3,P(6)m2,P63/mmc,P3ml,and their structural properties,are calculated by using pseudopotential plane-wave method.It is found that the P(6)m2-ReB3 is the ground-state phase of ReB3.In particular,the elastic properties such as,elastic constants,elastic anisotropy,aggregate moduli and wave velocities of P(6)m2-ReB3 under high pressure are investigated systematically for the first time.The toughness and brittleness are also predicted for the P(6)m2-ReB3 structure.In addition,dependences of the Debye temperature,normalized volume,bulk modulus,ther-mal expansion coefficient,and heat capacity on pressure or temperature for the P 6m2-ReB3 structure are analyzed through the quasi-harmonic Debye model. |
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| Keywords: | ReB3 High pressure Structural features Elastic properties Thermodynamic properties |
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