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5 第一性原理分子动力学(AIMD)模拟目标体系中最后10 ps的原子轨迹(2000 K)

Fig.5 Atomic trajectories in F1 (a-c), F2 (d-f), and F3 (g-i) samples during the last 10 ps of the ab initio molecular dynamics (AIMD) simulation at 2000 K (The color intensity reflects the depth along the viewing axis, where darker trajectories denote atoms situated closer to the observer, and lighter trajectories correspond to atoms located farther away) (a) Ca, Mg (d, g) Ca, Mg (b, e, h) F, O (c, f, i) Si, Al