用分子动力学模拟测试金属可塑性的极限
Luis A Zepeda-Ruiz1, Alexander Stukowski2, Tomas Oppelstrup1
1Lawrence Livermore National Laboratory, Livermore, California, USA.
Nature
|September 28, 2017
概括
像这样的金属的可塑性通常由位解释. 在超高的应变速率下,当突变极限达到时,变形结合变得占主导地位,导致金属像流体一样流动.
科学领域:
- 材料科学
- 计算材料科学
- 固体机械学
背景情况:
- 金属的强度和可塑性通常由位移控制,这些位移是晶格中的线形缺陷,使材料能够滑动.
- 脱位动态模型是常见的中等尺度模拟,但并不能捕捉所有原子级变形机制.
- 原子模拟提供了更全面的材料反应,包括所有原子运动.
研究的目的:
- 在极端条件下对单晶的可塑性进行完全动态的原子模拟.
- 确定突变介导的可塑性的极限,并研究超出这些极限的变形机制.
- 在超高应变速率下,从脱位滑向其他变形模式的过渡量化.
主要方法:
- 使用全动态原子模拟用于散装单晶.
- 在超高应变速率,恒定压力,温度和应变速率下沿着[001]晶体轴进行压缩.
- 使用现场计算显微镜分析大规模模拟数据 (85-340 nm,1 ns-1 μs).
主要成果:
- 仅靠脱位,就无法减轻超出一定应变极限的机械负荷.
- 在这些限制条件下,变形结对成为主要的塑性反应机制.
- 在极限以下,呈现稳定状态的塑料流,在保持晶体完整性时表现为粘性液体.
结论:
- 原子模拟显示,变形结合是超高压力时坦可塑性的关键机制.
- 可以实现独特的稳定流动状态,在这种状态下,它具有粘性,但仍保留其晶体结构.
- 了解这些动态反应对于预测极端负载条件下的材料行为至关重要.
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