一维单原子链晶格振动的定量研究

Quantitative research on the lattice vibration in one-demensional mono-atomic chain

目的在谐和近似和最近邻近似下模拟沿[100]方向4种金属元素(Fe、Nb、W和Ta)的一维单原子链色散曲线。方法构建体心立方结构金属的一维单原子链模型,在此基础上用C语言编辑程序模拟一维单原子链的色散曲线,并对这些曲线进行分析。结果沿[100]方向Fe、Nb、W和Ta单原子链的色散曲线非常相似,只是数值上有些差异,其中Fe对应的频率(ω)最大,依次是Nb、W和Ta;4种金属的一维单原子链频率的数量级(THz)和对应金属的三维晶格振动频率的数量级完全相同。结论得到了一维单原子链色散曲线,为进行一维单原子链色散关系的实验奠定了基础。

Aim Within the harmonic approximation and nearest neighbour approximation, we want to simulate the dispersion curves of one-demensional mono-atomic chain for Fe, Nb, W and Ta along [100] direction. Methods By constructing one-demensional mono-atomic chain model for body centered cubic （BCC） metals, we compile a computer program in computer language C to simulate the dispersion curves of one-demensional mono-atomic chain. Results Along [100] direction, the disper- sion curves of Fe, Nb, W and Ta are very similar to each other although the actual degree of fit varies somewhat, in which the vibration frequency decreases for Fe, Nb, W and Ta successively. Order of magnitude of the vibration frequeney（THz） ：in one-demensional mono-atomic chain for Fe, Nb, W and Ta agrees with that in three-demensional： Conclusion The dispersion curves of one-demensional mono-atomic chain for Fe, Nb, W and Ta, are obtained, which lays the foundation for carrying out experiment about the dispersion curves of one-demensional mono-atomic chain .