【摘要】 基于第一性原理平面波赝势密度泛函方法,研究了NaCl的高压结构相变和弹性性质.计算结果表明,在零温下NaCl从B1结构到B2结构的相变压强为29.7 GPa,这与实验值和其它的理论计算结果符合的很好.利用准谐德拜模型,讨论了NaCl在0-70 GPa范围内下的德拜温度Θ、压缩波速度Vp和剪切波速度Vs.更多还原

【Abstract】 Using the first-principle pseudopotential plane-waves method based on the density functional theory, the elastic properties and the structural phase transition of NaCl under high pressure are investigated.The calculated results show that the transition pressure Pt for the structural phase transition from the B1 structure to the B2 structure is 29.7 GPa.The calculated values are, generally speaking, in good agreement with experiments and with similar theoretical calculations.According to the quasi-harmonic Debye model, we estimate the Debye temperature, the longitudinal elastic wave velocity VP and the transverse elastic wave velocity VS of NaCl at the pressure in the range of 0 ≤ P≤ 70GPa.更多还原