在-硫系统中,通过杂质分离进行粒度边界脱凝
Masatake Yamaguchi1, Motoyuki Shiga, Hideo Kaburaki
1Center for Promotion of Computational Science and Engineering, Japan Atomic Energy Research Institute, Tokai-mura, Ibaraki 319-1195, Japan. yamagu@popsvr.tokai.jaeri.go.jp
概括
在中发生硫脆化是因为在颗粒边界的高度硫原子导致它们显著扩大和减弱. 这种由原子排斥驱动的膨胀大大减少了.
科学领域:
- 材料科学 材料科学 材料科学
- 金工业是金工业的一个方面.
- 计算材料科学科学 计算材料科学
背景情况:
- 硫脆化是影响的机械性能的一个关键问题.
- 硫减弱粒边界的确切机制尚不清楚.
- 众所周知,脆性需要一个特定的颗粒间硫度值.
研究的目的:
- 为了阐明硫诱导的脆化背后的原子层次机制.
- 为了研究硫度在谷物边界的作用.
- 为了解释缩的临界硫度的起源.
主要方法:
- 使用第一原则计算来模拟原子相互作用.
- 该研究的重点是硫原子在粒边界的行为.
- 进行了谷物边界扩张和脱凝的分析.
主要成果:
- 高度的分离硫原子会导致谷粒边界显著扩张.
- 这种扩张归因于邻近的硫原子之间的短距离重叠排斥.
- 由于脱凝,观察到谷物边界抗拉强度大幅降低 (大小一级).
结论:
- 观察到的颗粒边界脱凝直接解释了中硫诱导的脆化.
- 对于脱凝的计算的临界硫度与实验的脆化数据很好地一致.
- 第一原则计算提供了对这种材料故障机制的基本理解.
相关概念视频
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