合金
分子动力学
过程(计算)
氧化法
材料科学
化学工程
动力学(音乐)
冶金
化学物理
化学
计算化学
计算机科学
物理
工程类
声学
操作系统
作者
Yuan‐Shuo Zhang,Baoshuai Chu,Hongli Yu,Kun Li,Weihua Wang,Wen Yang
出处
期刊:RSC Advances
[The Royal Society of Chemistry]
日期:2022-01-01
卷期号:12 (16): 9501-9511
被引量:5
摘要
Oxidation processes of metallic interconnects are crucial to the operation of solid oxide fuel cells (SOFCs), and ferritic Fe-Cr alloy is one of the most important metallic interconnect materials. Based on the ReaxFF reactive potential, the interaction of O2 molecules with three types of surfaces (100, 110, 111) of ferritic Fe-Cr alloy has been studied by classical molecular dynamics at constant O2 concentrations and temperatures. The initial oxidation process is systematically studied according to the analysis of O2 absorption rate, charge variations, charge distributions, mean squared distributions, and oxidation rate. The results reveal that it is easier and faster for the Cr atoms to lose electrons than for the Fe atoms during the oxidation process. The obtained oxidation rate of Cr atoms is larger and the formation of Cr2O3 takes precedence over that of FeO. And the thickness of oxidation layers of different surfaces could be determined quantitatively. We also find that the high O2 concentration accelerates the oxidation process and obviously increases the thickness of oxidation layers, while the temperature has a weaker effect on the oxidation process than the O2 concentration. Moreover, the (110) surface presents the best oxidation resistance compared to the other two surfaces. And the (110) surface is efficient in preventing Fe atoms from being oxidized. Here we explore the initial oxidation process of Fe-Cr alloy and the corresponding results could provide theoretical guides to the related experiments and applications as metallic interconnects.
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