第一性原理分子动力学研究MnO对埋弧焊剂导电机制的影响

袁航, 张燕云, 王聪

Influence of MnO upon Electrical Conductive Mechanisms of Submerged Arc Welding Fluxes: Insights from Ab Initio Molecular Dynamics Simulations

YUAN Hang, ZHANG Yanyun, WANG Cong

图7 不同原子构型下的电子局域化函数(ELF)分布图及Mn—O/F和Mg—O/F的ELF分布

Fig.7 Electron localization function (ELF) maps of O—Mg—F (a), Al—O—Mg (b), F—Mn—F (c), Al—O—Mn (d), Al—O—Al/Ca (e), and Si-O-Ca (f) regions and ELF distribution line profiles of Mn—O/F and Mg—O/F (The lines are averages of all the distributions and the shadows are standard deviations) (g)