外压下 ZrN 结构相变的第一性原理研究

摘要

Using a plane-wave pseudo-potential density functional theory method,the equilibrium and e-lastic properties of fcc and bcc ZrN structures under different pressures were studied.The relationship between enthalpy and pressure of fcc and bcc structures was also investigated,and their relative stabil-ity was discussed.From the analysis of the relationship between the total energy,enthalpy with pres-sure,elastic properties and the phonon spectra,conclusion is found that transformation from the fcc structural phase to bcc structural phase occurs at 205-235 GPa.%利用基于密度泛函理论的赝势平面波方法，研究了面心立方（fcc）和体心立方（bcc）结构 ZrN 的平衡态性质以及不同压力下的弹性性质，计算了 fcc 和 bcc 结构 ZrN 的焓-压关系，讨论了其相对稳定性。通过对总能、焓-压关系、弹性性质以及声子色散关系的分析，推测fcc 结构到 bcc 结构的相变发生在205～235 GPa 之间。