B添加对MoSi2 基化合物抗氧化性能影响的第一性原理研究

B添加对MoSi₂ 基化合物抗氧化性能影响的第一性原理研究

陈郑, 宇文佩, 温思涵, 李美凤, 沙江波, 周春根

First Principles Study on Effect of B Addition on Oxidation Resistance of MoSi₂-based Compound

CHEN Zheng, YUWEN Pei, WEN Sihan, LI Meifeng, SHA Jiangbo, ZHOU Chungen

表1 几个吸附位点的氧吸附能

Table 1 Adsorption energiesof oxygen on different kinds of sites

Model	Position	E_adsorption / eV
MoSi₂/MoB	O occupy surface site of MoSi₂①	-6.078
	O occupy surface site of MoB②	-6.793
	O occupy surface site of MoSi₂/MoB③	-8.306
	O occupy the site inside MoSi₂④	-6.363
	O occupy the site inside MoB⑤	-3.004
	O occupy the site inside MoSi₂/MoB⑥	-5.337