Molecular Dynamics, Physical Properties, Diffusion Coefficients and Activation Energy of the Lithium Oxide (Li-O) and Sodium Oxide (Na-O) Electrolyte (Cathode)  

作　　者：Alain Second Dzabana Honguelet Abel Dominique Eboungabeka Timothée Nsongo Alain Second Dzabana Honguelet;Abel Dominique Eboungabeka;Timothée Nsongo(Faculty of Science and Technology, Marien Ngouabi University, Brazzaville, Congo;Research Group on Physical, Chemical and Mineralogical Properties of Materials, Brazzaville, Congo;Alpha Sciences and Beta Technologies Association, Brazzaville, Congo;Geological and Mining Research Center, Brazzaville, Congo)

机构地区：[1]Faculty of Science and Technology, Marien Ngouabi University, Brazzaville, Congo [2]Research Group on Physical, Chemical and Mineralogical Properties of Materials, Brazzaville, Congo [3]Alpha Sciences and Beta Technologies Association, Brazzaville, Congo [4]Geological and Mining Research Center, Brazzaville, Congo

出　　处：《Advances in Materials Physics and Chemistry》2024年第9期213-234,共22页材料物理与化学进展（英文）

摘　　要：This work is a simulation model with the LAMMPS calculation code of an electrode based on alkali metal oxides (lithium, sodium and potassium) using the Lennard Jones potential. For a multiplicity of 8*8*8, we studied a gap-free model using molecular dynamics. Physical quantities such as volume and pressure of the Na-O and Li-O systems exhibit similar behaviors around the thermodynamic ensembles NPT and NVE. However, for the Na2O system, at a minimum temperature value, we observe a range of total energy values;in contrast, for the Li2O system, a minimum energy corresponds to a range of temperatures. Finally, for physicochemical properties, we studied the diffusion coefficient and activation energy of lithium and potassium oxides around their melting temperatures. The order of magnitude of the diffusion coefficients is given by the relation Dli-O >DNa-O for the multiplicity 8*8*8, while for the activation energy, the order is well reversed EaNa-O > EaLi-O.This work is a simulation model with the LAMMPS calculation code of an electrode based on alkali metal oxides (lithium, sodium and potassium) using the Lennard Jones potential. For a multiplicity of 8*8*8, we studied a gap-free model using molecular dynamics. Physical quantities such as volume and pressure of the Na-O and Li-O systems exhibit similar behaviors around the thermodynamic ensembles NPT and NVE. However, for the Na2O system, at a minimum temperature value, we observe a range of total energy values;in contrast, for the Li2O system, a minimum energy corresponds to a range of temperatures. Finally, for physicochemical properties, we studied the diffusion coefficient and activation energy of lithium and potassium oxides around their melting temperatures. The order of magnitude of the diffusion coefficients is given by the relation Dli-O >DNa-O for the multiplicity 8*8*8, while for the activation energy, the order is well reversed EaNa-O > EaLi-O.

关 键 词：Molecular Dynamics Diffusion Coefficients Activation Energy Lithium Oxide Sodium Oxide Lennard Jones Potential Data File Atomic and Charge Models CATHODE LAMMPS 

分 类 号：TG1[金属学及工艺—金属学]