Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes.Computational methods,specifically nudged elastic band(NEB)and molecular dynam...Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes.Computational methods,specifically nudged elastic band(NEB)and molecular dynamics(MD)methods,provide powerful tools for the design of solid-state electrolytes.The MD method is usually the choice for studying the materials involving complex multiple diffusion paths or having disordered structures.However,it relies on simulations at temperatures much higher than working temperature.This paper studies the reliability of the MD method using the system of Na diffusion in MgO as a benchmark.We carefully study the convergence behavior of the MD method and demonstrate that total effective simulation time of 12 ns can converge the calculated diffusion barrier to about 0.01 eV.The calculated diffusion barrier is 0.31 eV from both methods.The diffusion coefficients at room temperature are 4.3×10^(-9) cm^(2)⋅s^(−1) and 2.2×10^(-9) cm^(2)⋅s^(−1),respectively,from the NEB and MD methods.Our results justify the reliability of the MD method,even though high temperature simulations have to be employed to overcome the limitation on simulation time.展开更多
In this paper,the zero-temperature string method and the nudged elastic band method for computing the transition paths and transition rates between metastable states are investigated.The stability,accuracy as well as ...In this paper,the zero-temperature string method and the nudged elastic band method for computing the transition paths and transition rates between metastable states are investigated.The stability,accuracy as well as computational cost of the two methods are discussed.The results are verified by numerical experiments.展开更多
Using Embedded-atom-method (EAM) potential, we have performed in detail molecular dynamics studies on a Fe adatom adsorption and diffusion dynamics on three low miller index surfaces, Fe (110), Fe (001), and Fe (111)....Using Embedded-atom-method (EAM) potential, we have performed in detail molecular dynamics studies on a Fe adatom adsorption and diffusion dynamics on three low miller index surfaces, Fe (110), Fe (001), and Fe (111). Our results present that adatom adsorption energies and diffusion barriers on these surfaces have similar monotonic trend: adsorption energies, Ea(110) Ea(001) Ea(111), diffusion barriers, Ed(110) Ed(001) Ed(111). On the Fe (110) surface, adatom simple jump is the main diffusion mechanism with relatively low energy barrier;nevertheless, adatoms exchange with surface atoms play a dominant role in surface diffusion on the Fe (001).展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos.12164019,11991060,12088101,and U1930402)the Natural Science Foundation of Jiangxi Province of China (Grant No.20212BAB201017).
文摘Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes.Computational methods,specifically nudged elastic band(NEB)and molecular dynamics(MD)methods,provide powerful tools for the design of solid-state electrolytes.The MD method is usually the choice for studying the materials involving complex multiple diffusion paths or having disordered structures.However,it relies on simulations at temperatures much higher than working temperature.This paper studies the reliability of the MD method using the system of Na diffusion in MgO as a benchmark.We carefully study the convergence behavior of the MD method and demonstrate that total effective simulation time of 12 ns can converge the calculated diffusion barrier to about 0.01 eV.The calculated diffusion barrier is 0.31 eV from both methods.The diffusion coefficients at room temperature are 4.3×10^(-9) cm^(2)⋅s^(−1) and 2.2×10^(-9) cm^(2)⋅s^(−1),respectively,from the NEB and MD methods.Our results justify the reliability of the MD method,even though high temperature simulations have to be employed to overcome the limitation on simulation time.
基金supported by the National Science Foundation of China under the grant 10425105the National Basic Research Program under the grant 2005CB321704.
文摘In this paper,the zero-temperature string method and the nudged elastic band method for computing the transition paths and transition rates between metastable states are investigated.The stability,accuracy as well as computational cost of the two methods are discussed.The results are verified by numerical experiments.
文摘Using Embedded-atom-method (EAM) potential, we have performed in detail molecular dynamics studies on a Fe adatom adsorption and diffusion dynamics on three low miller index surfaces, Fe (110), Fe (001), and Fe (111). Our results present that adatom adsorption energies and diffusion barriers on these surfaces have similar monotonic trend: adsorption energies, Ea(110) Ea(001) Ea(111), diffusion barriers, Ed(110) Ed(001) Ed(111). On the Fe (110) surface, adatom simple jump is the main diffusion mechanism with relatively low energy barrier;nevertheless, adatoms exchange with surface atoms play a dominant role in surface diffusion on the Fe (001).
