LiB化合物X射线衍射强度计算与晶胞中电子密度分布

XRD INTENSITY CALCULATION AND ELECTRON DENSITY FUNCTION OF LiB COMPOUND

讨论了ＬｉＢ化合物Ｘ射线衍射的实验方法及衍射强度计算模型，并对该物相的电子密度函数进行了分析结果表明， 在经过对 Ｘ射线的透射效应和 Ｄｅｂｙｅ因子各向异性的简化修正后， Ｘ射线衍射强度理论值与实验结果吻合很好电子密度函数 分析表明，在 ＬｉＢ单胞中沿［００１］方向 Ｂ与 Ｂ之间存在高密度电子分布， Ｌｉ原子的电子向 Ｂ原子发生了转移进一步支持

LiB compound is a key phase in Li-B alloy that has been used a's the newest anode materials of thermal battery. XRD experimental and calculation methods, as well as electron density function of the LiB compound have been investigated. Results show that after correction of transmission effect and simplifying the anisotropy Debye factor of X-ray diffraction, both theoretical and experimental XRD intensities fit well. Analysis of electron density function shows that there is high density of electron between B atoms along [001] direction in LiB cell and electron of Li atom has transferred to B atom. It further supports the assumption that in the LiB compound B has bonded along [001] direction with covalent bond and Li is in the state of ion Li(+).