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Anharmonic effects and vibrational spectrum of bcc Zr under pressure studied by molecular dynamics simulations

机译：分子动力学模拟研究bcc Zr在压力下的非谐效应和振动谱

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摘要

The structural stability and the lattice dynamics of the high-pressure bcc phase in zirconium are studied by the molecular dynamics method at different volumes and a fixed temperature T=500 K. The dispersion curves of the vibrational spectrum obtained from the molecular dynamics simulations are compared with the phonon spectra calculated in the harmonic approximation. The frequency shifts and phonon damping obtained from the spectral density of vibrations at different volumes show that in zirconium the high-pressure bcc phase is strongly anharmonic. Therewith, not only the particular vibrational modes (N,L), but also most of the modes with wave vectors directed along the high-symmetry lines of the Brillouin zone, are anharmonic. Under pressure, the anharmonicity-induced frequency shifts can reverse sign. At high pressure the strongest anharmonic effects are observed in the vicinity of the H point and the second band of the [110] direction.
机译：通过分子动力学方法研究了在不同体积和固定温度T = 500 K下锆中高压bcc相的结构稳定性和晶格动力学。比较了分子动力学模拟得到的振动光谱的色散曲线并以谐波近似计算声子光谱。从不同体积的振动频谱密度获得的频移和声子阻尼表明，在锆中，高压bcc相具有很强的非谐性。因此，不仅特定的振动模式（N，L），而且具有沿布里渊区的高对称线指向的波矢量的大多数模式都是非谐的。在压力下，非谐波引起的频移会反转符号。在高压下，在H点和[110]方向的第二个波段附近观察到最强的非谐效应。

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