Molecular dynamics simulations are conducted on β-Li₂TiO₃ to evaluate several radiation damage related properties. Firstly, including the polarization of the O atom through a core–shell potential while modeling cascades was found to predict a qualitatively acceptable level of primary damage. The primary damage was dominated by Li Frenkel pairs followed by O and Ti Frenkel pairs. Except for ${\mathrm{Li}}_{\mathrm{Ti}}$ and ${\mathrm{Ti}}_{\mathrm{Li}}$, antisites had negligible contribution. Computational samples were amorphized by explicitly moving atoms and relaxing the structure. The dose to amorphization was around 0.5dpa (displacement per atom), but required displacement of Ti and O atoms to cause the peaks of pair correlation functions to disappear, indicating a collapse of the crystalline structure. Displacing Li atoms alone did not cause any noticeable change to the structure even for high doses. Propensity of tritium trapping was studied by examining the number of ${\mathrm{Li}}_{\mathrm{i}}$ (${\mathrm{O}}_{\mathrm{i}}$) in O (Li) voronoi cells. Nearly 41% of ${\mathrm{Li}}_i$ (48% of O_i) were found to be in the voronoi cells containing an O (Li) atoms, indicating that primary damage can increase tritium inventory within the material by formation of hydroxyl groups.

对β- Li ₂ TiO ₃进行分子动力学模拟以评估几种与辐射损伤相关的特性。首先，在模拟级联时，通过核壳电位包括 O 原子的极化被发现可以预测定性可接受的初级损伤水平。主要伤害以 Li Frenkel 对为主，其次是 O 和 Ti Frenkel 对。除了${\mathrm{李}}_{\mathrm{钛}}$ 和 ${\mathrm{钛}}_{\mathrm{李}}$，反位点的贡献可以忽略不计。计算样本通过明确移动原子和放松结构进行非晶化。非晶化剂量约为 0.5dpa（每个原子的位移），但需要 Ti 和 O 原子的位移才能导致对相关函数的峰消失，表明晶体结构崩溃。即使在高剂量下，单独置换锂原子也不会导致结构发生任何明显变化。通过检查氚的数量来研究氚捕获的倾向${\mathrm{李}}_{\mathrm{我}}$ (${\mathrm{哦}}_{\mathrm{我}}$) 在 O (Li) voronoi 细胞中。近 41%${\mathrm{李}}_{我}$（48% 的 O _i）被发现存在于含有 O (Li) 原子的 voronoi 电池中，表明初级损伤可以通过形成羟基来增加材料内的氚库存。