大规模的分子动力学模拟铜的脱位交叉的模拟
1S. J. Zhou and D. L. Preston, Applied Theoretical and Computational Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA. P. S. Lomdahl and D. M. Beazley, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM.
Science (New York, N.Y.)
|March 21, 1998
概括
大规模并行模拟揭示了铜中交叉失位的原子步骤. 这项研究详细介绍了面中心立方金属的连接形成,解压和冲动形成.
科学领域:
- 材料科学 材料科学 材料科学
- 固体力学 固体力学是什么
- 计算物理 计算物理
背景情况:
- 脱位相互作用对于理解金属中的塑性变形至关重要.
- 脱位交叉的原子化机制仍然难以通过实验观察.
研究的目的:
- 为了阐明铜中垂直失位交叉点的详细原子化过程.
- 通过实验方法提供对一个复杂的纳米尺度现象的洞察力,目前无法通过实验方法获得.
主要方法:
- 利用了大规模并行的三维分子动力学模拟.
- 模拟了面中心立方格中的多个滑翔平面上的延伸位移的交叉点.
主要成果:
- 观察了连接形成的连续过程,解锁,部分脱位鞠躬,切割和单元慢跑形成.
- 在脱位交叉过程中表征了复杂的原子相互作用.
结论:
- 这项研究成功模拟并描述了铜的脱位交叉过程中复杂的原子级事件.
- 提供了对材料科学和工程至关重要的脱位动态的基本理解.
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