【摘要】 采用分子动力学方法拟合了氧化锂(Li2O)的解析型键序相互作用势(BOP),用拟合得到的作用势测试了锂的结构稳定性和力学性能,发现与实验符合.并用这套作用势测试了氧化锂的一些物理性能和缺陷形成能.更多还原

【Abstract】 The analytical bond-order potential(BOP) of Li2O was fitted to using the molecular dynamic method.Then the stability of structure and mechanical properties of lithium were tested by the fitted Li-Li potential,and the results are in good agreement with the experimental values.Some of qualities and defect formation energy of Li2O were also tested using the Li-Li and O-Li,O-O potentials.更多还原