关于氧气间位溶性,位置偏好和BCC-Fe中与稀土元素 (Y,La,Ce) 合的核化行为的第一原则调查
Liangfu Zhou1, Zeyu Wang1, Kaiqi Li1
1Key Laboratory of Full-cycle Green Development & High-Efficiency Utilization of Light Rare-Earth Resources (Inner Mongolia University of Science and Technology), Ministry of Education School of Rare Earth Industry, Baotou, Inner Mongolia 014010, China. renlei19890817@163.com.
Physical chemistry chemical physics : PCCP
|December 19, 2025
概括
在铁 (Fe) 中添加稀土元素可增强氧原子的溶解性和结合性,通过减少迁移障碍. 这项研究为开发先进的ODS钢和稀土增强合金提供了洞察力.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
- 物理金学 物理金学
背景情况:
- 了解溶解物-氧相互作用对于高性能铁基合金至关重要.
- 稀土 (RE) 元素被探索为剂,以改善材料性能.
- 间位氧显著影响铁的机械行为.
研究的目的:
- 为了研究Y,La和Ce兴奋剂对以身体为中心的立方体 (BCC) 铁中的氧气行为的影响.
- 阐明RE-氧相互作用的原子尺度机制.
- 为设计先进的铁基合金提供理论基础.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 系统地调查可溶性,聚类和迁移.
- 能源凸船体分析用于氧化物配置预测.
主要成果:
- Y和Ce显示出高热力学稳定性和可溶性在BCC-Fe.
- RE注降低了氧溶液能量,并促进了2NN位点的结合.
- 化Fe表现出最强的氧溶性和电子捐赠.
- 能量凸船体分析准确地预测了氧化物配置.
- 可再生能源元素降低了氧气迁移障碍,促进了分离.
结论:
- 稀土元素有效调节铁中的溶液-氧相互作用.
- DFT计算提供了原子尺度的RE影响机制.
- 这些发现支持设计高性能ODS钢和RE增强合金.
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