The topological features of the dynamic electron density and the electrostatic potential (ESP) of the dynamic charge density of LiFePO₄ have been analyzed by using the structure factors calculated accurately from the independent atom model (IAM). The integrated charges of ions at nuclear critical points (NCPs) have been evaluated and the topological properties at bond critical points (BCPs) of P–O and Fe–O bonds in the PO₄ tetrahedron and FeO₆ octahedron have been considered. The values and variations of the ESP have been analyzed through two-dimensional contour maps in the planes perpendicular to the a and b axes. We have found four spiral channels with negative ESP that Li⁺ ion migration is possible along the [010] direction in a unit cell. Each channel reveals extremely low values (less than −0.9e/Å) of the ESP and variations undistinguished within 0.04e/Å interval. The average width of each channel is more than known radius of Li⁺ ion. In a unit cell, two channels show right hand twist and other two channels do left hand twist. Since passing through the gaps between adjacent FeO₆ octahedrons, these channels can be considered as the possible pathways of Li⁺ ion migration that oxidation/reduction of the Fe²⁺ ion can be expected during charge/discharge. Although there exist also four zigzag channels with negative ESP along the [100] direction, because of the average width less than ionic radius, Li⁺ ion migration is impossible. The ESP channels along the [001] and [101] directions have been not found. Possible three-dimensional curved aspects of the pathways of Li⁺ ion migration in charge/discharge process in lithium-ion battery have been presented.

通过使用从独立原子模型（IAM）精确计算出的结构因子，分析了LiFePO ₄的动态电子密度和动态电荷密度的静电势（ESP）的拓扑特征。已经评估了离子在核临界点（NCPs）的积分电荷，并考虑了PO ₄四面体和FeO ₆八面体中P–O和Fe–O键的键临界点（BCP）的拓扑特性。通过垂直于a和b轴的平面中的二维轮廓图分析了ESP的值和变化。我们发现四个带负ESP的螺旋通道，Li ⁺在晶胞中可能会沿着[010]方向发生离子迁移。每个通道都显示出极低的ESP值（小于-0.9e /Å），并且在0.04e /Å的间隔内变化不明显。每个通道的平均宽度大于Li ⁺离子的已知半径。在单位单元中，两个通道显示右旋，其他两个通道显示左旋。由于通过相邻的FeO ₆八面体之间的间隙，这些通道可被视为Li ⁺离子迁移的可能途径，即在充电/放电期间可预期Fe ²⁺离子的氧化/还原。尽管沿[100]方向还存在四个带有负ESP的锯齿形通道，但由于平均宽度小于离子半径，Li⁺离子迁移是不可能的。找不到沿[001]和[101]方向的ESP通道。已经提出了锂离子电池在充电/放电过程中Li ⁺离子迁移途径的可能的三维弯曲方面。