W合金化对RuAl抗氧化性能影响的计算研究

发布时间：2018-05-25 08:50

本文选题：RuAl + 第一原理　；参考：《稀有金属材料与工程》2017年08期

【摘要】：基于密度泛函理论的第一性原理,建立Al_2O_3和RuO_2晶胞模型,计算了Ru Al合金氧化物Al_2O_3和RuO_2的氧化能,结果显示:Al_2O_3的氧化能为 11.43 e V,RuO_2的氧化能为 2.28 e V,Al_2O_3比RuO_2的结构稳定性更好。通过态密度、Bander电荷密度等分析,发现W合金化提高RuAl抗氧化性能的根本原因是:由于W对O的吸附作用,使W周围的Al-O和Ru-O成键强度降低,Al_2O_3和RuO_2的氧化能减少,从而降低其结构稳定性。其中,Al_2O_3结构稳定性降低更加明显。同时,W合金化可降低RuAl合金体系基体内部的Al_2O_3结构稳定性,阻碍生成内氧化过程的生成条件,减少了垂直于表层界面的Al_2O_3的形成,促使表层界面的横向方向上Al_2O_3氧化层的成长,形成连续性致密的Al_2O_3氧化层,提高Ru Al抗氧化性。
[Abstract]:Based on the first principle of density functional theory (DFT), Al_2O_3 and RuO_2 cell models were established, and the oxidation energies of Ru Al alloy oxides Al_2O_3 and RuO_2 were calculated. The results show that the oxidation energy of W / S Al _ 2O _ 3 is 11.43 e V _ 2O _ 3 and the oxidation energy of V _ 2O _ 2 is 2.28 e / V _ 2O _ 2O _ 2. The structure stability of RuO_2 is better than that of RuO_2. Through the analysis of the density of states and the charge density of Bander, it is found that W alloying improves the oxidation resistance of RuAl because of the adsorption of W to O, which reduces the bonding strength of Al-O and Ru-O around W and reduces the oxidation energy of Al2O3 and RuO_2. Thus, the stability of the structure is reduced. The stability of Al2O3 structure decreased more obviously. At the same time, W alloying can reduce the stability of Al_2O_3 structure in the matrix of RuAl alloy system, hinder the formation conditions of the formation of internal oxidation process, reduce the formation of Al_2O_3 perpendicular to the surface interface, and promote the growth of Al_2O_3 oxide layer in the transverse direction of the surface interface. A continuous and compact Al_2O_3 oxide layer was formed to improve the oxidation resistance of Ru Al.
【作者单位】：张家界航空工业职业技术学院;湖南大学汽车车身先进设计制造国家重点实验室;
【基金】：国家高技术研究发展计划(“863”计划)(2012AA111802) 湖南大学汽车车身先进设计制造国家重点实验室自主课题(71075003) 张家界航空工业职业技术学院资助项目(ZJJKT2013-009)
【分类号】：TG146

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