论文标题
使用非弹性中子散射和AB-Initio计算机建模研究锆氢化物中的非谐性
Study of anharmonicity in Zirconium Hydrides using inelastic neutron scattering and ab-initio computer modeling
论文作者
论文摘要
已经从密度函数框架（DFT）框架内的非弹性中子散射（INS）和晶格动力学计算中研究了氢化物和氘化的非谐波现象，包括ε-ZRH2，γ-ZRH和γ-ZRD。在所有三种材料的实验光谱中，观察到的多个尖峰在谐波光谱中的谐波多声带低于谐波近似中未显示在模拟的INS光谱中，这表明在这些材料中存在很强的非谐性，并且需要进一步解释。我们通过探索氢/氘原子的2D势能表面并求解相应的2D单颗粒schrodinger方程来获得特征性的详细研究，以探索氢化物/氘化的非谐度。获得的结果很好地描述了实验INS光谱，并在基本模式中显示了谐波行为，并且在较高能量下的强烈非谐度。
The anharmonic phenomena in Zirconium Hydrides and Deuterides, including ε-ZrH2, γ-ZrH, and γ-ZrD, have been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). The observed multiple sharp peaks below harmonic multi-phonon bands in the experimental spectra of all three materials did not show up in the simulated INS spectra based on the harmonic approximation, indicating the existence of strong anharmonicity in those materials and the necessity of further explanations. We present a detailed study on the anharmonicity of zirconium hydrides/deuterides by exploring the 2D potential energy surface of hydrogen/deuterium atoms, and solving the corresponding 2D single-particle Schrodinger equation to get the eigenfrequencies. The obtained results well describe the experimental INS spectra and show harmonic behavior in the fundamental modes and strong anharmonicity at higher energies.
