NaCl晶体平均离子势能的计算机模拟  

Computer Simulation of Average Ionic Potential Energy of NaCl Crystal

作　　者：傅圣利[1] 李义和[1] 刘静宇[1] 王清华[1] 

机构地区：[1]国防科学技术大学航天与材料工程学院,长沙410073

出　　处：《计算机与应用化学》2001年第3期272-274,共3页Computers and Applied Chemistry

摘　　要：应用计算机计算NaCl晶体的平均离子势能 ,通过数值拟合 ,得到平均离子势能与晶体大小关系的函数表达式。结果表明 :NaCl晶体的平均离子势能随晶体增大而变低 ,晶体足够大时趋于恒定值 1 74732 496 ,此即NaCl晶体的Madelung (马德隆 )The average ionic energy of NaCl crystal was calculated with computer,the function about relationship of the average ionic energy and the crystal size was obtained with data conformation. Results showed: the average ionic energy of NaCl crystal decreased with crystal size; When the crystal was large enough, the average ionic energy reach a value 1 74732496, which was reported as Madelung constant.

关 键 词：计算机计算 平均离子势能 计算机模拟 氯化钠晶体 

分 类 号：O614.112[理学—无机化学] O6-39[理学—化学]