摘要
本文基于Thomas-Fermi(TF)模型,提出外势场与原子内势场的作用,确定外势场对体系势场边界条件的影响,建立了外电场作用下的原子势场外边界条件。应用体积相加法,把单原子TF模型推广到化合物和固溶体。并以Al,Mg,Li等元素的单原子,Al-Mg固溶体,Mg5Al8化合物为例,计算和分析了电场作用对体系的熵能的影响。结果表明:熵能在整个电场区域内呈先减小后增大的变化趋势,并且边界势下和极板电压下的整体变化趋势一致,但零点处熵能的变化趋势不同。
Based on Thomas-Fermi model, the effect of external electric field on inner boundary potential was studied and the new atomic potential boundary condition was established. Thomas-Fermi model was extended to solid solution and compound with the volume adding method. The entropy energy of various system was calculated and analyzed taking Al, Mg, Li, Cu, Au, Zn single atoms, Al-Mg solid solution and Mg5Al8 for instances. The results show that the entropy energy decreases first and then increases in the whole electric field; the trendline of entropy energy at the electrode voltage is mainly same as at the boundary potential in each system, but the trendline of entropy energy is different about zero point.
出处
《稀有金属材料与工程》
SCIE
EI
CAS
CSCD
北大核心
2006年第12期1874-1878,共5页
Rare Metal Materials and Engineering
基金
国家自然科学基金(50071046)
"863"计划(2002AA3051)
