Molecular dynamics simulations of cubic LLZO at 700 K

Classical molecular dynamics were run using the metalwalls code [doi:10.21105/joss.02373]. We used the DIPPIM polarisable ion force field, as parameterised by Burbano et al. [doi:10.1103/physrevlett.116.135901], due to its proven accuracy in accounting for the effect of ion polarisability on diffusion [doi:10.1088/0953-8984/5/17/004, doi:10.1103/physrevlett.116.135901]. We simulated the cubic phase of LLZO in NVT ensemble at a temperature of 700 K. Simulations were run for 6 ns with a 2 fs timestep. To control temperature, we used a Nosé-Hoover thermostat, with a relaxation time of 121 fs (5000 $\hbar / E_{h}$) [doi:10.1063/1.447334, doi:10.1103/physreva.31.1695, doi:10.1063/1.463940]. Simulations were performed using 2 × 2 × 2 supercells with 1536 atoms following the same protocol as in [doi:10.1103/physrevlett.116.135901].本研究采用metalwalls代码[doi:10.21105/joss.02373]开展经典分子动力学模拟。我们选用由Burbano等学者[doi:10.1103/physrevlett.116.135901]参数化的DIPPIM极化离子力场（DIPPIM polarisable ion force field），因其在描述离子极化率对扩散过程的影响方面已被证实具有较高精度[doi:10.1088/0953-8984/5/17/004, doi:10.1103/physrevlett.116.135901]。我们在700 K的NVT系综下对LLZO的立方相开展模拟，模拟总时长为6 ns，时间步长设为2 fs。为控制体系温度，我们采用Nosé-Hoover恒温器，其弛豫时间设为121 fs（5000 $hbar / E_{h}$）[doi:10.1063/1.447334, doi:10.1103/physreva.31.1695, doi:10.1063/1.463940]。本次模拟采用包含1536个原子的2×2×2超胞，模拟流程与文献[doi:10.1103/physrevlett.116.135901]保持一致。