In this article, two defect models of Li_xB_1-x/3PO₄, Li_B″ + 2Li model and V_B‴ + 3Li model, are fully evaluated by means of density function theory (DFT), bond-valence-energy-landscape mapping (BVEL) and molecular dynamics (MD). Li_B″ + 2Li model is more stable and is the dominant defect model at low temperatures. The Li⁺ diffusion mechanism for Li_B″ + 2Li model is revealed where Li_B′′ mediated diffusion along a/b axis owns the lowest energy barrier of 0.35 eV. Li⁺ doping level dependency of Li⁺ diffusion coefficient is obtained by molecular dynamics simulation of Li_xB_1-x/3PO₄ with multiple doping levels, which exhibits better ionic conductivities within the range of 0.093–0.28, with the highest D_Li+ of 1.45 × 10⁻⁹ cm²∙s⁻¹ at x = 0.187. Basically, all the activation energy components increase slowly with the augmentation of Li⁺ doping level except the lowest doping level 0.049 and they reach their respective minimum at x = 0.093.

在本文中，李两个缺损模型_X乙_{1- X / 3} PO ₄，李_乙“+ 2LI模型和V_乙'''+ 3Li模型，通过密度函数理论的手段（DFT）的完全计算，键valence-能量-景观映射（BVEL）和分子动力学（MD）。Li _B ''+ 2Li模型更稳定，是低温下的主要缺陷模型。李⁺为Li扩散机制_乙显露“+ 2LI模型，其中锂_乙'沿A / B轴扩散介导的拥有0.35电子伏特的最低能量势垒。李⁺锂的掺杂浓度依赖性⁺通过分子动力学模拟获得多个掺杂水平的Li _x B _{1- x / 3} PO _4的扩散系数，该离子在0.093–0.28的范围内具有更好的离子电导率，最高的D _{Li +}为1.45×10 ^-9  cm ² ∙^小号-1在X  = 0.187。基本上，除了最低掺杂水平0.049以外，所有活化能组分都随着Li ⁺掺杂水平的增加而缓慢增加，并且在x  = 0.093时达到各自的最小值。