具有不同含量的液体Fe-P的微观结构演变和特性:分子动力学调查分子动力学调查
Chunhe Jiang1, Bo Liu2, Wang Liang3
1Technical Support Center for Prevention and Control of Disastrous Accidents in Metal Smelting, University of Science and Technology, Beijing, Beijing, 100083, China.
Journal of molecular modeling
|April 10, 2025
概括
将添加到液体铁中会降低粘度,破坏铁与铁的结合,影响钢材质量. 这项研究使用了分子动力学来理解.
科学领域:
- 材料科学 材料科学 材料科学
- 金工程 金工程 金工程
- 计算材料科学科学 计算材料科学
背景情况:
- 高铁矿石的日益普及,需要了解对钢质的影响.
- 极大地影响了铁的流动性和最终钢制品的性能.
- 由于的有害影响,高矿石对保持钢材质量构成挑战.
研究的目的:
- 研究不同度对液体铁的微观结构和特性的影响.
- 阐明影响液体铁的结构秩序和动态的原子层次机制.
- 为优化铁制造中的杂质控制和提高钢铁产品质量提供见解.
主要方法:
- 使用LAMMPS软件进行分子动力学 (MD) 模拟,其EAM潜力为1873 K.
- 模拟的重点是Fe-P融,的度为1,3,5和7mol%.
- 分析包括使用ISAACS软件的辐射分布函数,协调数,平均平方位移和扩散系数.
主要成果:
- 发现添加可以降低液体铁的粘度.
- 会破坏铁-铁 (Fe-Fe) 键并增加Fe和P原子的自我扩散系数.
- 微结构分析揭示了复杂的含集群的形成,改变了当地的结构秩序.
结论:
- 在原子层面上显著改变了液体铁的微观结构和特性.
- 这些发现增强了对在铁中的行为的理解,这对于金过程至关重要.
- 这项研究为制定减轻杂质和提高钢质的策略提供了有价值的数据.
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