利用第一性原理计算软件VASP,得到锌合金层错处的价电荷密度差图。
该结果的原始数据为VASP软件输出的CHGCAR文件,需经过VESTA软件进行切割和可视化处理,最终输出图片,原始数据非常复杂且冗长,无法放入Excel。
The valence charge density difference maps at the stacking fault of Zn alloys are calculated using the VASP software.
The raw data are included in the CHGCAR file produced by VASP. This file should be cut and visualized using VESTA. The raw data are too complicated and large to be shown in Excel.