The influence of different amounts of Mn²⁺ contaminants on mechanical, dynamical, and structural properties of a solid electrolyte interphase (SEI) has been studied using atomistic molecular dynamics and Monte-Carlo simulations employing the many-body polarizable APPLE&P force field. Bulk SEI systems comprised of amorphous Li₂CO₃ with some fraction of cations replaced with Mn²⁺ ions have been investigated over a wide temperature range. Replacement of 5, 10, or 20% of positive charges with Mn²⁺ ions resulted in 3, 6, or 11% increase in density and leading to approximately a 20, 50, or 100 K increase in the glass transition temperature (T_g), respectively. Cations and anions showed similar dynamics at high temperatures, however at temperatures approaching T_g the CO₃²⁻ and Mn²⁺ ions showed an expected divergent slowing down in dynamics therefore forming a glassy matrix in which Li⁺ ions continued to show significant movements, i.e. Li⁺ dynamics showed a decoupling from the dynamics of other ions. The Li⁺ conductivity values on the order of 10⁻⁶ S/cm have been observed for all concentrations at room temperature. Addition of Mn²⁺ ions also resulted in an increase of the shear modulus leading to values higher than 8 GPa at room temperature, which is high enough to potentially suppress the Li metal dendrite growth.

已使用原子分子动力学和采用多体极化APPLE＆P力场的蒙特卡罗模拟研究了不同数量的Mn ²⁺污染物对固体电解质中间相（SEI）的机械，动力学和结构性能的影响。已经在宽温度范围内研究了由非晶态Li ₂ CO ₃组成的本体SEI系统，其中部分阳离子被Mn ²⁺离子取代。用Mn ²⁺离子替代5、10或20％的正电荷会导致密度增加3％，6％或11％，并导致玻璃化转变温度（T _g）大约增加20、50或100 K）， 分别。阳离子和阴离子在高温下表现出相似的动力学，但是在接近T _g的温度下，CO ₃ ^2-和Mn ²⁺离子表现出预期的发散速度减慢，因此形成玻璃状基质，其中Li ⁺离子继续表现出明显的运动，即Li ⁺动力学表现出与其他离子动力学的解耦。对于 室温下的所有浓度，已经观察到Li ⁺电导率值约为10 ^-6 S / cm。Mn ^2+的添加 离子还导致剪切模量增加，导致在室温下的值高于8 GPa，该值足以抑制锂金属枝晶的生长。