Elastic Properties of HBT Crystal under High Pressure
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摘要: 采用基于密度泛函理论的第一性原理方法，研究了HBT晶体在常压和高压下的晶格常数和弹性性质及各向异性，利用3种不同理论模型研究了高压下HBT晶体的各向异性性质。研究结果表明：高压下HBT晶体的弹性常数和弹性模量显著增加，晶体表现出高压韧性；同时，高压下HBT晶体具有较大的弹性模量和力学各向异性，随着压强的增大，HBT晶体的各向异性程度减弱。此外，热力学性质计算结果表明，HBT晶体具有较高的德拜温度，并且德拜温度随着压强的增大而升高。Abstract: The lattice constants, elastic and anisotropy properties of HBT crystals at normal and high pressure were investigated by using the first-principle method based on density functional theory. The anisotropic properties of HBT crystal under high pressure were studied by using three different theoretical models. The results show that the elastic constant and elastic modulus of HBT crystal increase significantly under high pressure, and HBT crystal shows high-pressure toughness. Simultaneously, HBT crystal has large elastic modulus and mechanical anisotropy under high pressure. With increasing pressure, the extent of anisotropy of HBT crystal decreases. In addition, the thermodynamic properties show that HBT crystal has a higher Debye temperature, which increases with increasing pressure.
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Key words:
- HBT crystal /
- high pressure /
- elastic properties /
- anisotropic
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图 2 理论和实验得到的压强-体积比关系
Figure 2. Pressure as a function of volume ratio V/V0 from theoretical and experimental data
图 4 体弹、剪切和杨氏模量随压强的变化关系
Figure 4. Variations of bulk modulus B, shear modulus G and Young’s modulus E with pressure
图 5 体弹模量和剪切模量之比与压强的关系
Figure 5. Pressure dependence of the ratio of bulk modulus and shear modulus
图 6 不同压强下HBT晶体的声速和德拜温度
Figure 6. Compressional wave velocity, shear wave velocity and averaged wave velocity of HBT crystal under different pressures
图 10 不同压强下剪切模量各向异性的二维投影
Figure 10. Anisotropic two-dimensional projection of shear modulus at different pressures
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