关于NiO中的诱导氧化物相的第一原则见解
Xiao Peng1,2, Jianmin Chen1,2, Xin Yan1,2
1School of Materials Science and Engineering, Xiangtan University, Xiangtan, 411105, China. cycai@xtu.edu.cn.
Physical chemistry chemical physics : PCCP
|February 4, 2026
概括
在Ni-Cr合金上的氧化 (NiO) 尺度中的 (Cr) 分离取决于Cr原子集群. 了解这些原子机制可以提高高温氧化阻力.
科学领域:
- 材料科学 材料科学 材料科学
- 表面科学是一门学科.
- 计算材料科学科学 计算材料科学
背景情况:
- Ni-Cr合金的高温氧化形成复杂的氧化物.
- 了解 (Cr) 分离和沉形成是提高氧化抵抗的关键.
研究的目的:
- 在NiO表面和散装中研究Cr行为的原子尺度机制.
- 阐明Cr协调与氧化物阶段演变之间的联系.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 在NiO100,110和111表面和散装中研究了Cr的行为.
主要成果:
- 孤立的Cr原子分离到NiO表面,通过Cr-O结合稳定Ni(Cr) O固体溶液.
- 碳对和群迁移到地下,并在散装中聚合.
- 这促进了NiCr2O4螺旋体和Cr2O3冠状体相的核化.
结论:
- 一个取决于大小的Cr分离机制影响氧化物的形成.
- 原子尺度的洞察力指导了提高Ni-Cr合金氧化电阻的策略.
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