LiB化合物X射线衍射强度计算与晶胞中电子密度分布

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，进一步支持了LiB化合物中B在001]方向以供价健相连及元素Li以Li^ 状态存在的观点。

XRD INTENSITY CALCULATION AND ELECTRON DENSITY FUNCTION OF LiB COMPOUND

LiB compound is a key phase in Li-B alloy that has been used as 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+.