材料科学
吸附
氧化物
高熵合金
化学稳定性
氧气
扩散
化学物理
化学工程
热力学
冶金
物理化学
微观结构
化学
有机化学
工程类
物理
作者
Qingqing Wang,Xianggang Kong,Xiaoyong Wu,Lu Wu,You Yu,Tianyuan Xin,Jiantao Qin
标识
DOI:10.1016/j.scriptamat.2022.114624
摘要
The present study is dedicated to the effect of local chemical environment on structure and properties of oxygen adsorption on AlNbTiZr surface from first-principle investigation. The adsorption energy results illustrate that the most stable adsorption sites are those with high content Ti, mainly due to its highest t2g states near Fermi level. The stronger O-Al than O-Ti interaction will cause outward diffusion of Al, which explains the high concentration Al in oxide layer of AlNbTiZr experimentally. More importantly, Ti atom weakens the O-Al interaction, and thereby may weaken the stability of Al-containing oxides. Consequently, it is necessary to control experimentally by different processing methods to decrease the occurrence of Ti-Ti arrangement on the surface to improve oxidation resistance of AlNbTiZr.
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