在飞机机器学习力场研究液体-Al/固体-TiB接口
Wenting Liu1, Guicheng Zhang1, Tao Hu1
1State Key Laboratory of Advanced Special Steels, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.
ACS applied materials & interfaces
|August 16, 2024
概括
在合金中的二氧化 (TiB2) 颗粒核化取决于表面终结. 与B端表面相比,Ti端表面促进准固体区域,增强核化潜力.
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
- 化学工程是化学工程的重要组成部分.
背景情况:
- 二化物 (TiB2) 是合金中重要的核化剂.
- 了解液体/固体TiB2接口的原子级相互作用是优化合金性能的关键.
- TiB2的表面终结显著影响其核化行为.
研究的目的:
- 使用先进的模拟技术,研究液体-Al/固体-TiB2接口的原子结构演变.
- 阐明TiB2作为合金中核粒子的机制.
- 为了比较Ti终端与B终端TiB2 (0001) 表面的界面特性和核化潜力.
主要方法:
- 采用了机器学习实时力场 (MLFF) 模拟.
- 为了捕捉接口动态,进行了长达100皮秒 (ps) 的模拟.
- 分析包括结构信息,动态特征,平均平方位移和状态的振动密度.
主要成果:
- TiB2 (0001) 表面的终点极大地影响了接口处有序结构的形成.
- 与B端表面相比,Ti端表面表现出更大的形成准固体区域的倾向.
- 动态分析表明,Ti终端接口的液体层具有更类似于固体的特性.
结论:
- TiB2颗粒的核化潜力与接口有序结构直接相关,这些结构依赖于终结.
- 由于扩散能力的变化,不同的终端会产生不同的有序结构.
- 对合金而言,Ti-终结的TiB2表面是更有效的核化场所.
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