四川文理学院学报
四川文理學院學報
사천문이학원학보
SICHUAN UNIVERSITY OF ARTS AND SCIENCE JOURNAL
2012年
2期
32-34
,共3页
氧化锂%分子动力学%BOP作用势
氧化鋰%分子動力學%BOP作用勢
양화리%분자동역학%BOP작용세
lithium oxide%molecular dynamics%BOP potential
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.
採用分子動力學方法擬閤瞭氧化鋰（Li2O）的解析型鍵序相互作用勢（BOP）,用擬閤得到的作用勢測試瞭鋰的結構穩定性和力學性能,髮現與實驗符閤.併用這套作用勢測試瞭氧化鋰的一些物理性能和缺陷形成能.
채용분자동역학방법의합료양화리（Li2O）적해석형건서상호작용세（BOP）,용의합득도적작용세측시료리적결구은정성화역학성능,발현여실험부합.병용저투작용세측시료양화리적일사물이성능화결함형성능.
The analytical bond - order potential （BOP） of Li20 was fitted to using the molecular dynamic method. Then the sta- bility of structure and mechanical properties of lithium were tested by the fitted Li - Li potential, and the results are in good a- greement with the experimental values. Some of qualities and defect formation energy of Li20 were also tested using the Li - Li and 0 - Li, 0 - 0 potentials.
