First-Principles Study of the Structural Phase Transition and Physical Properties in NaI under High Pressure
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摘要: NaI在高压下展现出与NaCl等其他碱金属卤化物截然不同的相变行为。X射线衍射实验结果表明，NaI在压力作用下由B1相转变为B33相。然而，由于实验中缺乏传压介质，并且NaI具有高吸水性，因此，实验获得的相变压力可能存在误差。鉴于此，采用基于密度泛函理论的第一性原理计算方法，预测了NaI在20 GPa压力下由B1相到B33相的结构相变。理论计算验证了之前的实验结果，但计算得到的相变压力略低于实验值。此外，详细阐释了NaI各项物理性质随压力的演变，发现高压下NaI的带隙减小，脆性和紫外区的光反射性能增强。研究结果为探索极端条件下碱金属卤化物的潜在应用奠定了理论基础。Abstract: It has been shown that NaI undergoes a pressure-induced phase transition which is different from other alkali metal halides such as NaCl. Previous X-ray diffraction experiments show that NaI will experience a structure phase transition from B1 to B33 phase under high pressure. However, there may exist pressure difference of the structure phase transition in experiments due to the lack of pressure transmit medium and the high water absorption of NaI. In this study, we predict the structural phase transition from B1−B33 phase at 20 GPa based on density functional theory of the first principles calculation method. The results of the theoretical calculations confirm the previous reported data, but the calculated pressure of the phase transition is slightly lower than the experimental value. In addition, detailed evolution of physical properties in NaI under high pressure was investigated. The band gap of NaI shows a gradual closure with increasing pressure, while its brittleness and ultraviolet light reflectance exhibit an enhancement. This work establishes a theoretical foundation for exploring the potential applications of alkali metal halides under extreme conditions.
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Key words:
- high pressure /
- phase transition /
- first principles calculation /
- NaI /
- mechanical stability
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图 2 NaI的结构相变与配位数变化示意图
Figure 2. Phase transition of NaI and schematic diagram of coordination number change
图 3 高压下NaI的B1相与B33相的焓差
Figure 3. Enthalpy difference between B1 and B33 phases of NaI at high pressure
图 4 压力作用下B1相和B33相的晶胞参数(a)、归一化晶胞体积V/V0 (b)、键长(c)随压力的变化
Figure 4. Cell parameters (a), normalized volume V/V0 (b), and bond length (c) for B1 and B33 phases under different pressures
图 5 (a) B1相的弹性常数，(b) B33相的弹性常数，(c) 压力下B1相和B33相的G/B和泊松比μ
Figure 5. (a) Elastic constants for B1 phase; (b) elastic constants for B33 phase; (c) G/B and Poisson’s ratio μ for B1 and B33 phases under high pressures
图 6 高压下NaI的B1相和B33相带隙演变(a)以及HSE杂化泛函计算的能带曲线(b)
Figure 6. (a) Evolution of the band gap of B1 and B33 phases in NaI under high pressure; (b) energy band curve of NaI calculated by HSE hybrid functional
图 7 40 GPa压力下NaI的B33相的能带结构和投影态密度
Figure 7. Band structure and PDOS in B33 phase of NaI at 40 GPa
图 8 不同压力下NaI的能带结构和投影态密度
Figure 8. Band structure and PDOS of NaI under different pressures
图 10 0～20 GPa压力下NaI的声子色散和声子态密度
Figure 10. NaI phonon dispersion and phonon density of states under pressures from 0 to 20 GPa
图 11 (a) NaI两相中的声子间隙与压力的关系，(b) 0 GPa下NaI的B33相的声子色散和声子态密度
Figure 11. (a) Pressure dependence of phonon gap in both phases of NaI; (b) phonon dispersion and PhDOS of B33 phase in NaI at 0 GPa
图 12 NaI在不同压力下的吸收谱、反射谱和复折射率
Figure 12. Absorption spectrum, reflection spectrum and complex refractive index of NaI at different pressures
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